Daily Papers

We present EMMa, an Extensible, Multimodal dataset of Amazon product listings that contains rich Material annotations. It contains more than 2.8 million objects, each with image(s), listing text, mass, price, product ratings, and position in Amazon's product-category taxonomy. We also design a comprehensive taxonomy of 182 physical materials (e.g., Plastic rightarrow Thermoplastic rightarrow Acrylic). Objects are annotated with one or more materials from this taxonomy. With the numerous attributes available for each object, we develop a Smart Labeling framework to quickly add new binary labels to all objects with very little manual labeling effort, making the dataset extensible. Each object attribute in our dataset can be included in either the model inputs or outputs, leading to combinatorial possibilities in task configurations. For example, we can train a model to predict the object category from the listing text, or the mass and price from the product listing image. EMMa offers a new benchmark for multi-task learning in computer vision and NLP, and allows practitioners to efficiently add new tasks and object attributes at scale.

Inferring the physical properties of 3D scenes from visual information is a critical yet challenging task for creating interactive and realistic virtual worlds. While humans intuitively grasp material characteristics such as elasticity or stiffness, existing methods often rely on slow, per-scene optimization, limiting their generalizability and application. To address this problem, we introduce PIXIE, a novel method that trains a generalizable neural network to predict physical properties across multiple scenes from 3D visual features purely using supervised losses. Once trained, our feed-forward network can perform fast inference of plausible material fields, which coupled with a learned static scene representation like Gaussian Splatting enables realistic physics simulation under external forces. To facilitate this research, we also collected PIXIEVERSE, one of the largest known datasets of paired 3D assets and physic material annotations. Extensive evaluations demonstrate that PIXIE is about 1.46-4.39x better and orders of magnitude faster than test-time optimization methods. By leveraging pretrained visual features like CLIP, our method can also zero-shot generalize to real-world scenes despite only ever been trained on synthetic data. https://pixie-3d.github.io/

We present MatSwap, a method to transfer materials to designated surfaces in an image photorealistically. Such a task is non-trivial due to the large entanglement of material appearance, geometry, and lighting in a photograph. In the literature, material editing methods typically rely on either cumbersome text engineering or extensive manual annotations requiring artist knowledge and 3D scene properties that are impractical to obtain. In contrast, we propose to directly learn the relationship between the input material -- as observed on a flat surface -- and its appearance within the scene, without the need for explicit UV mapping. To achieve this, we rely on a custom light- and geometry-aware diffusion model. We fine-tune a large-scale pre-trained text-to-image model for material transfer using our synthetic dataset, preserving its strong priors to ensure effective generalization to real images. As a result, our method seamlessly integrates a desired material into the target location in the photograph while retaining the identity of the scene. We evaluate our method on synthetic and real images and show that it compares favorably to recent work both qualitatively and quantitatively. We will release our code and data upon publication.

Natural disasters are increasing in frequency and severity, causing hundreds of billions of dollars in damage annually and posing growing threats to infrastructure and human livelihoods. Accurate data on roofing materials is critical for modeling building vulnerability to natural hazards such as earthquakes, floods, wildfires, and hurricanes, yet such data remain unavailable. To address this gap, we introduce RoofNet, the largest and most geographically diverse novel multimodal dataset to date, comprising over 51,500 samples from 184 geographically diverse sites pairing high-resolution Earth Observation (EO) imagery with curated text annotations for global roof material classification. RoofNet includes geographically diverse satellite imagery labeled with 14 key roofing types -- such as asphalt shingles, clay tiles, and metal sheets -- and is designed to enhance the fidelity of global exposure datasets through vision-language modeling (VLM). We sample EO tiles from climatically and architecturally distinct regions to construct a representative dataset. A subset of 6,000 images was annotated in collaboration with domain experts to fine-tune a VLM. We used geographic- and material-aware prompt tuning to enhance class separability. The fine-tuned model was then applied to the remaining EO tiles, with predictions refined through rule-based and human-in-the-loop verification. In addition to material labels, RoofNet provides rich metadata including roof shape, footprint area, solar panel presence, and indicators of mixed roofing materials (e.g., HVAC systems). RoofNet supports scalable, AI-driven risk assessment and serves as a downstream benchmark for evaluating model generalization across regions -- offering actionable insights for insurance underwriting, disaster preparedness, and infrastructure policy planning.

Currently, utilizing large language models to understand the 3D world is becoming popular. Yet existing 3D-aware LLMs act as black boxes: they output bounding boxes or textual answers without revealing how those decisions are made, and they still rely on pre-trained 3D detectors to supply object proposals. We introduce Scene-R1, a video-grounded framework that learns to reason about 3D scenes without any point-wise 3D instance supervision by pairing reinforcement-learning-driven reasoning with a two-stage grounding pipeline. In the temporal grounding stage, we explicitly reason about the video and select the video snippets most relevant to an open-ended query. In the subsequent image grounding stage, we analyze the image and predict the 2D bounding box. After that, we track the object using SAM2 to produce pixel-accurate masks in RGB frames, and project them back into 3D, thereby eliminating the need for 3D detector-based proposals while capturing fine geometry and material cues. Scene-R1 can also adapt to the 3D visual question answering task to answer free-form questions directly from video. Our training pipeline only needs task-level 2D boxes or textual labels without dense 3D point-wise labels. Scene-R1 surpasses existing open-vocabulary baselines on multiple datasets, while delivering transparent, step-by-step rationales. These results show that reinforcement-learning-based reasoning combined with RGB-D video alone offers a practical, annotation-efficient route to trustworthy 3D scene understanding.

In this paper, we present a novel approach to knowledge extraction and retrieval using Natural Language Processing (NLP) techniques for material science. Our goal is to automatically mine structured knowledge from millions of research articles in the field of polycrystalline materials and make it easily accessible to the broader community. The proposed method leverages NLP techniques such as entity recognition and document classification to extract relevant information and build an extensive knowledge base, from a collection of 9.5 Million publications. The resulting knowledge base is integrated into a search engine, which enables users to search for information about specific materials, properties, and experiments with greater precision than traditional search engines like Google. We hope our results can enable material scientists quickly locate desired experimental procedures, compare their differences, and even inspire them to design new experiments. Our website will be available at Github https://github.com/Xianjun-Yang/PcMSP.git soon.

Effectively representing materials as text has the potential to leverage the vast advancements of large language models (LLMs) for discovering new materials. While LLMs have shown remarkable success in various domains, their application to materials science remains underexplored. A fundamental challenge is the lack of understanding of how to best utilize text-based representations for materials modeling. This challenge is further compounded by the absence of a comprehensive benchmark to rigorously evaluate the capabilities and limitations of these text representations in capturing the complexity of material systems. To address this gap, we propose MatText, a suite of benchmarking tools and datasets designed to systematically evaluate the performance of language models in modeling materials. MatText encompasses nine distinct text-based representations for material systems, including several novel representations. Each representation incorporates unique inductive biases that capture relevant information and integrate prior physical knowledge about materials. Additionally, MatText provides essential tools for training and benchmarking the performance of language models in the context of materials science. These tools include standardized dataset splits for each representation, probes for evaluating sensitivity to geometric factors, and tools for seamlessly converting crystal structures into text. Using MatText, we conduct an extensive analysis of the capabilities of language models in modeling materials. Our findings reveal that current language models consistently struggle to capture the geometric information crucial for materials modeling across all representations. Instead, these models tend to leverage local information, which is emphasized in some of our novel representations. Our analysis underscores MatText's ability to reveal shortcomings of text-based methods for materials design.

Keeping track of all relevant recent publications and experimental results for a research area is a challenging task. Prior work has demonstrated the efficacy of information extraction models in various scientific areas. Recently, several datasets have been released for the yet understudied materials science domain. However, these datasets focus on sub-problems such as parsing synthesis procedures or on sub-domains, e.g., solid oxide fuel cells. In this resource paper, we present MuLMS, a new dataset of 50 open-access articles, spanning seven sub-domains of materials science. The corpus has been annotated by domain experts with several layers ranging from named entities over relations to frame structures. We present competitive neural models for all tasks and demonstrate that multi-task training with existing related resources leads to benefits.

Recent advances in deep learning such as neural radiance fields and implicit neural representations have significantly propelled the field of 3D reconstruction. However, accurately reconstructing objects with complex optical properties, such as metals and glass, remains a formidable challenge due to their unique specular and light-transmission characteristics. To facilitate the development of solutions to these challenges, we introduce the OpenMaterial dataset, comprising 1001 objects made of 295 distinct materials-including conductors, dielectrics, plastics, and their roughened variants- and captured under 723 diverse lighting conditions. To this end, we utilized physics-based rendering with laboratory-measured Indices of Refraction (IOR) and generated high-fidelity multiview images that closely replicate real-world objects. OpenMaterial provides comprehensive annotations, including 3D shape, material type, camera pose, depth, and object mask. It stands as the first large-scale dataset enabling quantitative evaluations of existing algorithms on objects with diverse and challenging materials, thereby paving the way for the development of 3D reconstruction algorithms capable of handling complex material properties.

As large language models (LLMs) are increasingly deployed in high-stakes settings, the risk of generating harmful or toxic content remains a central challenge. Post-hoc alignment methods are brittle: once unsafe patterns are learned during pretraining, they are hard to remove. We present a data-centric pretraining framework that builds safety into the model from the start. Our contributions include: (i) a safety classifier trained on 10,000 GPT-4 labeled examples, used to filter 600B tokens; (ii) the largest synthetic safety dataset to date (100B tokens) generated via recontextualization of harmful web data; (iii) RefuseWeb and Moral Education datasets that convert harmful prompts into refusal dialogues and web-style educational material; (iv) Harmfulness-Tag annotations injected during pretraining to flag unsafe content and steer away inference from harmful generations; and (v) safety evaluations measuring base model behavior before instruction tuning. Our safety-pretrained models reduce attack success rates from 38.8% to 8.4% with no performance degradation on standard LLM safety benchmarks.

The ever-increasing number of materials science articles makes it hard to infer chemistry-structure-property relations from published literature. We used natural language processing (NLP) methods to automatically extract material property data from the abstracts of polymer literature. As a component of our pipeline, we trained MaterialsBERT, a language model, using 2.4 million materials science abstracts, which outperforms other baseline models in three out of five named entity recognition datasets when used as the encoder for text. Using this pipeline, we obtained ~300,000 material property records from ~130,000 abstracts in 60 hours. The extracted data was analyzed for a diverse range of applications such as fuel cells, supercapacitors, and polymer solar cells to recover non-trivial insights. The data extracted through our pipeline is made available through a web platform at https://polymerscholar.org which can be used to locate material property data recorded in abstracts conveniently. This work demonstrates the feasibility of an automatic pipeline that starts from published literature and ends with a complete set of extracted material property information.

This paper presents a new challenging information extraction task in the domain of materials science. We develop an annotation scheme for marking information on experiments related to solid oxide fuel cells in scientific publications, such as involved materials and measurement conditions. With this paper, we publish our annotation guidelines, as well as our SOFC-Exp corpus consisting of 45 open-access scholarly articles annotated by domain experts. A corpus and an inter-annotator agreement study demonstrate the complexity of the suggested named entity recognition and slot filling tasks as well as high annotation quality. We also present strong neural-network based models for a variety of tasks that can be addressed on the basis of our new data set. On all tasks, using BERT embeddings leads to large performance gains, but with increasing task complexity, adding a recurrent neural network on top seems beneficial. Our models will serve as competitive baselines in future work, and analysis of their performance highlights difficult cases when modeling the data and suggests promising research directions.

A growing number of papers are published in the area of superconducting materials science. However, novel text and data mining (TDM) processes are still needed to efficiently access and exploit this accumulated knowledge, paving the way towards data-driven materials design. Herein, we present SuperMat (Superconductor Materials), an annotated corpus of linked data derived from scientific publications on superconductors, which comprises 142 articles, 16052 entities, and 1398 links that are characterised into six categories: the names, classes, and properties of materials; links to their respective superconducting critical temperature (Tc); and parametric conditions such as applied pressure or measurement methods. The construction of SuperMat resulted from a fruitful collaboration between computer scientists and material scientists, and its high quality is ensured through validation by domain experts. The quality of the annotation guidelines was ensured by satisfactory Inter Annotator Agreement (IAA) between the annotators and the domain experts. SuperMat includes the dataset, annotation guidelines, and annotation support tools that use automatic suggestions to help minimise human errors.

Artificial intelligence is transforming computational materials science, improving the prediction of material properties, and accelerating the discovery of novel materials. Recently, publicly available material data repositories have grown rapidly. This growth encompasses not only more materials, but also a greater variety and quantity of their associated properties. Existing machine learning efforts in materials science focus primarily on single-modality tasks, i.e., relationships between materials and a single physical property, thus not taking advantage of the rich and multimodal set of material properties. Here, we introduce Multimodal Learning for Materials (MultiMat), which enables self-supervised multi-modality training of foundation models for materials. We demonstrate our framework's potential using data from the Materials Project database on multiple axes: (i) MultiMat achieves state-of-the-art performance for challenging material property prediction tasks; (ii) MultiMat enables novel and accurate material discovery via latent space similarity, enabling screening for stable materials with desired properties; and (iii) MultiMat encodes interpretable emergent features that may provide novel scientific insights.

The advent of artificial intelligence (AI) has enabled a comprehensive exploration of materials for various applications. However, AI models often prioritize frequently encountered materials in the scientific literature, limiting the selection of suitable candidates based on inherent physical and chemical properties. To address this imbalance, we have generated a dataset of 1,494,017 natural language-material paragraphs based on combined OQMD, Materials Project, JARVIS, COD and AFLOW2 databases, which are dominated by ab initio calculations and tend to be much more evenly distributed on the periodic table. The generated text narratives were then polled and scored by both human experts and ChatGPT-4, based on three rubrics: technical accuracy, language and structure, and relevance and depth of content, showing similar scores but with human-scored depth of content being the most lagging. The merger of multi-modality data sources and large language model (LLM) holds immense potential for AI frameworks to help the exploration and discovery of solid-state materials for specific applications.

Information extraction and textual comprehension from materials literature are vital for developing an exhaustive knowledge base that enables accelerated materials discovery. Language models have demonstrated their capability to answer domain-specific questions and retrieve information from knowledge bases. However, there are no benchmark datasets in the materials domain that can evaluate the understanding of the key concepts by these language models. In this work, we curate a dataset of 650 challenging questions from the materials domain that require the knowledge and skills of a materials student who has cleared their undergraduate degree. We classify these questions based on their structure and the materials science domain-based subcategories. Further, we evaluate the performance of GPT-3.5 and GPT-4 models on solving these questions via zero-shot and chain of thought prompting. It is observed that GPT-4 gives the best performance (~62% accuracy) as compared to GPT-3.5. Interestingly, in contrast to the general observation, no significant improvement in accuracy is observed with the chain of thought prompting. To evaluate the limitations, we performed an error analysis, which revealed conceptual errors (~64%) as the major contributor compared to computational errors (~36%) towards the reduced performance of LLMs. We hope that the dataset and analysis performed in this work will promote further research in developing better materials science domain-specific LLMs and strategies for information extraction.

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this process. We explore the potential of LLMs to generate viable hypotheses that, once validated, can expedite materials discovery. Collaborating with materials science experts, we curated a novel dataset from recent journal publications, featuring real-world goals, constraints, and methods for designing real-world applications. Using this dataset, we test LLM-based agents that generate hypotheses for achieving given goals under specific constraints. To assess the relevance and quality of these hypotheses, we propose a novel scalable evaluation metric that emulates the process a materials scientist would use to evaluate a hypothesis critically. Our curated dataset, proposed method, and evaluation framework aim to advance future research in accelerating materials discovery and design with LLMs.

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials knowledge database, far exceeding the capabilities of individual researcher. Nonetheless, devising methods to harness the knowledge embedded within LLMs for the design and discovery of novel materials remains a formidable challenge. We introduce a general approach for addressing materials classification problems, which incorporates LLMs, prompt engineering, and deep learning. Utilizing a dataset of metallic glasses as a case study, our methodology achieved an improvement of up to 463% in prediction accuracy compared to conventional classification models. These findings underscore the potential of leveraging textual knowledge generated by LLMs for materials especially in the common situation where datasets are sparse, thereby promoting innovation in materials discovery and design.

Data-driven materials discovery requires large-scale experimental datasets, yet most of the information remains trapped in unstructured literature. Existing extraction efforts often focus on a limited set of features and have not addressed the integrated composition-processing-microstructure-property relationships essential for understanding materials behavior, thereby posing challenges for building comprehensive databases. To address this gap, we propose a multi-stage information extraction pipeline powered by large language models, which captures 47 features spanning composition, processing, microstructure, and properties exclusively from experimentally reported materials. The pipeline integrates iterative extraction with source tracking to enhance both accuracy and reliability. Evaluations at the feature level (independent attributes) and tuple level (interdependent features) yielded F1 scores around 0.96. Compared with single-pass extraction without source tracking, our approach improved F1 scores of microstructure category by 10.0% (feature level) and 13.7% (tuple level), and reduced missed materials from 49 to 13 out of 396 materials in 100 articles on precipitate-containing multi-principal element alloys (miss rate reduced from 12.4% to 3.3%). The pipeline enables scalable and efficient literature mining, producing databases with high precision, minimal omissions, and zero false positives. These datasets provide trustworthy inputs for machine learning and materials informatics, while the modular design generalizes to diverse material classes, enabling comprehensive materials information extraction.

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability. Here, we present an elegant way to make their reasoning transparent. Human-readable text-based descriptions automatically generated within a suite of open-source tools are proposed as materials representation. Transformer language models pretrained on 2 million peer-reviewed articles take as input well-known terms, e.g., chemical composition, crystal symmetry, and site geometry. Our approach outperforms crystal graph networks by classifying four out of five analyzed properties if one considers all available reference data. Moreover, fine-tuned text-based models show high accuracy in the ultra-small data limit. Explanations of their internal machinery are produced using local interpretability techniques and are faithful and consistent with domain expert rationales. This language-centric framework makes accurate property predictions accessible to people without artificial-intelligence expertise.

Accurate and comprehensive material databases extracted from research papers are critical for materials science and engineering but require significant human effort to develop. In this paper we present a simple method of extracting materials data from full texts of research papers suitable for quickly developing modest-sized databases. The method requires minimal to no coding, prior knowledge about the extracted property, or model training, and provides high recall and almost perfect precision in the resultant database. The method is fully automated except for one human-assisted step, which typically requires just a few hours of human labor. The method builds on top of natural language processing and large general language models but can work with almost any such model. The language models GPT-3/3.5, bart and DeBERTaV3 are evaluated here for comparison. We provide a detailed detailed analysis of the methods performance in extracting bulk modulus data, obtaining up to 90% precision at 96% recall, depending on the amount of human effort involved. We then demonstrate the methods broader effectiveness by developing a database of critical cooling rates for metallic glasses.

While language models are increasingly utilized in materials science, typical models rely on frequency-centric tokenization methods originally developed for natural language processing. However, these methods frequently produce excessive fragmentation and semantic loss, failing to maintain the structural and semantic integrity of material concepts. To address this issue, we propose MATTER, a novel tokenization approach that integrates material knowledge into tokenization. Based on MatDetector trained on our materials knowledge base and a re-ranking method prioritizing material concepts in token merging, MATTER maintains the structural integrity of identified material concepts and prevents fragmentation during tokenization, ensuring their semantic meaning remains intact. The experimental results demonstrate that MATTER outperforms existing tokenization methods, achieving an average performance gain of 4% and 2% in the generation and classification tasks, respectively. These results underscore the importance of domain knowledge for tokenization strategies in scientific text processing. Our code is available at https://github.com/yerimoh/MATTER

In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models for 2) classifying and clustering texts, 3) named entity recognition for large-scale text-mining, 4) abstractive summarization for generating titles of articles from abstracts, 5) text generation for suggesting abstracts from titles, 6) integration with density functional theory dataset for identifying potential candidate materials such as superconductors, and 7) web-interface development for text and reference query. We primarily use the publicly available arXiv and Pubchem datasets but the tools can be used for other datasets as well. Moreover, as new models are developed, they can be easily integrated in the library. ChemNLP is available at the websites: https://github.com/usnistgov/chemnlp and https://jarvis.nist.gov/jarvischemnlp.

Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics. However, the immense scale of the chemical space makes it challenging to explore all possible materials experimentally. In this paper, we introduce FlowLLM, a novel generative model that combines large language models (LLMs) and Riemannian flow matching (RFM) to design novel crystalline materials. FlowLLM first fine-tunes an LLM to learn an effective base distribution of meta-stable crystals in a text representation. After converting to a graph representation, the RFM model takes samples from the LLM and iteratively refines the coordinates and lattice parameters. Our approach significantly outperforms state-of-the-art methods, increasing the generation rate of stable materials by over three times and increasing the rate for stable, unique, and novel crystals by sim50% - a huge improvement on a difficult problem. Additionally, the crystals generated by FlowLLM are much closer to their relaxed state when compared with another leading model, significantly reducing post-hoc computational cost.

We present MatSci-NLP, a natural language benchmark for evaluating the performance of natural language processing (NLP) models on materials science text. We construct the benchmark from publicly available materials science text data to encompass seven different NLP tasks, including conventional NLP tasks like named entity recognition and relation classification, as well as NLP tasks specific to materials science, such as synthesis action retrieval which relates to creating synthesis procedures for materials. We study various BERT-based models pretrained on different scientific text corpora on MatSci-NLP to understand the impact of pretraining strategies on understanding materials science text. Given the scarcity of high-quality annotated data in the materials science domain, we perform our fine-tuning experiments with limited training data to encourage the generalize across MatSci-NLP tasks. Our experiments in this low-resource training setting show that language models pretrained on scientific text outperform BERT trained on general text. MatBERT, a model pretrained specifically on materials science journals, generally performs best for most tasks. Moreover, we propose a unified text-to-schema for multitask learning on \benchmark and compare its performance with traditional fine-tuning methods. In our analysis of different training methods, we find that our proposed text-to-schema methods inspired by question-answering consistently outperform single and multitask NLP fine-tuning methods. The code and datasets are publicly available at https://github.com/BangLab-UdeM-Mila/NLP4MatSci-ACL23.

We introduce MatSynth, a dataset of 4,000+ CC0 ultra-high resolution PBR materials. Materials are crucial components of virtual relightable assets, defining the interaction of light at the surface of geometries. Given their importance, significant research effort was dedicated to their representation, creation and acquisition. However, in the past 6 years, most research in material acquisiton or generation relied either on the same unique dataset, or on company-owned huge library of procedural materials. With this dataset we propose a significantly larger, more diverse, and higher resolution set of materials than previously publicly available. We carefully discuss the data collection process and demonstrate the benefits of this dataset on material acquisition and generation applications. The complete data further contains metadata with each material's origin, license, category, tags, creation method and, when available, descriptions and physical size, as well as 3M+ renderings of the augmented materials, in 1K, under various environment lightings. The MatSynth dataset is released through the project page at: https://www.gvecchio.com/matsynth.

Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural language text, we apply word embeddings from language models, which are fed into a named entity recognition model, upon which a conditional variational autoencoder is trained to generate syntheses for arbitrary materials. We show the potential of this technique by predicting precursors for two perovskite materials, using only training data published over a decade prior to their first reported syntheses. We demonstrate that the model learns representations of materials corresponding to synthesis-related properties, and that the model's behavior complements existing thermodynamic knowledge. Finally, we apply the model to perform synthesizability screening for proposed novel perovskite compounds.

Data annotation is the labeling or tagging of raw data with relevant information, essential for improving the efficacy of machine learning models. The process, however, is labor-intensive and expensive. The emergence of advanced Large Language Models (LLMs), exemplified by GPT-4, presents an unprecedented opportunity to revolutionize and automate the intricate process of data annotation. While existing surveys have extensively covered LLM architecture, training, and general applications, this paper uniquely focuses on their specific utility for data annotation. This survey contributes to three core aspects: LLM-Based Data Annotation, Assessing LLM-generated Annotations, and Learning with LLM-generated annotations. Furthermore, the paper includes an in-depth taxonomy of methodologies employing LLMs for data annotation, a comprehensive review of learning strategies for models incorporating LLM-generated annotations, and a detailed discussion on primary challenges and limitations associated with using LLMs for data annotation. As a key guide, this survey aims to direct researchers and practitioners in exploring the potential of the latest LLMs for data annotation, fostering future advancements in this critical domain. We provide a comprehensive papers list at https://github.com/Zhen-Tan-dmml/LLM4Annotation.git.

Accurate material retrieval is critical for creating realistic 3D assets. Existing methods rely on datasets that capture shape-invariant and lighting-varied representations of materials, which are scarce and face challenges due to limited diversity and inadequate real-world generalization. Most current approaches adopt traditional image search techniques. They fall short in capturing the unique properties of material spaces, leading to suboptimal performance in retrieval tasks. Addressing these challenges, we introduce MaRI, a framework designed to bridge the feature space gap between synthetic and real-world materials. MaRI constructs a shared embedding space that harmonizes visual and material attributes through a contrastive learning strategy by jointly training an image and a material encoder, bringing similar materials and images closer while separating dissimilar pairs within the feature space. To support this, we construct a comprehensive dataset comprising high-quality synthetic materials rendered with controlled shape variations and diverse lighting conditions, along with real-world materials processed and standardized using material transfer techniques. Extensive experiments demonstrate the superior performance, accuracy, and generalization capabilities of MaRI across diverse and complex material retrieval tasks, outperforming existing methods.

The automatic extraction of materials and related properties from the scientific literature is gaining attention in data-driven materials science (Materials Informatics). In this paper, we discuss Grobid-superconductors, our solution for automatically extracting superconductor material names and respective properties from text. Built as a Grobid module, it combines machine learning and heuristic approaches in a multi-step architecture that supports input data as raw text or PDF documents. Using Grobid-superconductors, we built SuperCon2, a database of 40324 materials and properties records from 37700 papers. The material (or sample) information is represented by name, chemical formula, and material class, and is characterized by shape, doping, substitution variables for components, and substrate as adjoined information. The properties include the Tc superconducting critical temperature and, when available, applied pressure with the Tc measurement method.

This paper aims to generate materials for 3D meshes from text descriptions. Unlike existing methods that synthesize texture maps, we propose to generate segment-wise procedural material graphs as the appearance representation, which supports high-quality rendering and provides substantial flexibility in editing. Instead of relying on extensive paired data, i.e., 3D meshes with material graphs and corresponding text descriptions, to train a material graph generative model, we propose to leverage the pre-trained 2D diffusion model as a bridge to connect the text and material graphs. Specifically, our approach decomposes a shape into a set of segments and designs a segment-controlled diffusion model to synthesize 2D images that are aligned with mesh parts. Based on generated images, we initialize parameters of material graphs and fine-tune them through the differentiable rendering module to produce materials in accordance with the textual description. Extensive experiments demonstrate the superior performance of our framework in photorealism, resolution, and editability over existing methods. Project page: https://zhanghe3z.github.io/MaPa/

This study is dedicated to assessing the capabilities of large language models (LLMs) such as GPT-3.5-Turbo, GPT-4, and GPT-4-Turbo in extracting structured information from scientific documents in materials science. To this end, we primarily focus on two critical tasks of information extraction: (i) a named entity recognition (NER) of studied materials and physical properties and (ii) a relation extraction (RE) between these entities. Due to the evident lack of datasets within Materials Informatics (MI), we evaluated using SuperMat, based on superconductor research, and MeasEval, a generic measurement evaluation corpus. The performance of LLMs in executing these tasks is benchmarked against traditional models based on the BERT architecture and rule-based approaches (baseline). We introduce a novel methodology for the comparative analysis of intricate material expressions, emphasising the standardisation of chemical formulas to tackle the complexities inherent in materials science information assessment. For NER, LLMs fail to outperform the baseline with zero-shot prompting and exhibit only limited improvement with few-shot prompting. However, a GPT-3.5-Turbo fine-tuned with the appropriate strategy for RE outperforms all models, including the baseline. Without any fine-tuning, GPT-4 and GPT-4-Turbo display remarkable reasoning and relationship extraction capabilities after being provided with merely a couple of examples, surpassing the baseline. Overall, the results suggest that although LLMs demonstrate relevant reasoning skills in connecting concepts, specialised models are currently a better choice for tasks requiring extracting complex domain-specific entities like materials. These insights provide initial guidance applicable to other materials science sub-domains in future work.

Materials synthesis is vital for innovations such as energy storage, catalysis, electronics, and biomedical devices. Yet, the process relies heavily on empirical, trial-and-error methods guided by expert intuition. Our work aims to support the materials science community by providing a practical, data-driven resource. We have curated a comprehensive dataset of 17K expert-verified synthesis recipes from open-access literature, which forms the basis of our newly developed benchmark, AlchemyBench. AlchemyBench offers an end-to-end framework that supports research in large language models applied to synthesis prediction. It encompasses key tasks, including raw materials and equipment prediction, synthesis procedure generation, and characterization outcome forecasting. We propose an LLM-as-a-Judge framework that leverages large language models for automated evaluation, demonstrating strong statistical agreement with expert assessments. Overall, our contributions offer a supportive foundation for exploring the capabilities of LLMs in predicting and guiding materials synthesis, ultimately paving the way for more efficient experimental design and accelerated innovation in materials science.

Large language models have demonstrated remarkable reasoning capabilities across diverse natural language tasks. However, comparable breakthroughs in scientific discovery are more limited, because understanding complex physical phenomena demands multifaceted representations far beyond language alone. A compelling example is the design of functional materials such as MOFs-critical for a range of impactful applications like carbon capture and hydrogen storage. Navigating their vast and intricate design space in language-based representations interpretable by LLMs is challenging due to the numerous possible three-dimensional atomic arrangements and strict reticular rules of coordination geometry and topology. Despite promising early results in LLM-assisted discovery for simpler materials systems, MOF design remains heavily reliant on tacit human expertise rarely codified in textual information alone. To overcome this barrier, we introduce L2M3OF, the first multimodal LLM for MOFs. L2M3OF integrates crystal representation learning with language understanding to process structural, textual, and knowledge modalities jointly. L2M3OF employs a pre-trained crystal encoder with a lightweight projection layer to compress structural information into a token space, enabling efficient alignment with language instructions. To facilitate training and evaluation, we curate a structure-property-knowledge database of crystalline materials and benchmark L2M3OF against state-of-the-art closed-source LLMs such as GPT-5, Gemini-2.5-Pro and DeepSeek-R1. Experiments show that L2M3OF outperforms leading text-based closed-source LLMs in property prediction and knowledge generation tasks, despite using far fewer parameters. These results highlight the importance of multimodal approaches for porous material understanding and establish L2M3OF as a foundation for next-generation AI systems in materials discovery.

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based computational approaches have been developed in which materials properties can be calculated. Here, we propose a benchmark application to evaluate the proficiency of LLMs to answer materials science questions through the generation and safe execution of codes based on such physics-based computational materials science packages. MatTools is built on two complementary components: a materials simulation tool question-answer (QA) benchmark and a real-world tool-usage benchmark. We designed an automated methodology to efficiently collect real-world materials science tool-use examples. The QA benchmark, derived from the pymatgen (Python Materials Genomics) codebase and documentation, comprises 69,225 QA pairs that assess the ability of an LLM to understand materials science tools. The real-world benchmark contains 49 tasks (138 subtasks) requiring the generation of functional Python code for materials property calculations. Our evaluation of diverse LLMs yields three key insights: (1)Generalists outshine specialists;(2)AI knows AI; and (3)Simpler is better. MatTools provides a standardized framework for assessing and improving LLM capabilities for materials science tool applications, facilitating the development of more effective AI systems for materials science and general scientific research.

Materials discovery and development are critical for addressing global challenges. Yet, the exponential growth in materials science literature comprising vast amounts of textual data has created significant bottlenecks in knowledge extraction, synthesis, and scientific reasoning. Large Language Models (LLMs) offer unprecedented opportunities to accelerate materials research through automated analysis and prediction. Still, their effective deployment requires domain-specific adaptation for understanding and solving domain-relevant tasks. Here, we present LLaMat, a family of foundational models for materials science developed through continued pretraining of LLaMA models on an extensive corpus of materials literature and crystallographic data. Through systematic evaluation, we demonstrate that LLaMat excels in materials-specific NLP and structured information extraction while maintaining general linguistic capabilities. The specialized LLaMat-CIF variant demonstrates unprecedented capabilities in crystal structure generation, predicting stable crystals with high coverage across the periodic table. Intriguingly, despite LLaMA-3's superior performance in comparison to LLaMA-2, we observe that LLaMat-2 demonstrates unexpectedly enhanced domain-specific performance across diverse materials science tasks, including structured information extraction from text and tables, more particularly in crystal structure generation, a potential adaptation rigidity in overtrained LLMs. Altogether, the present work demonstrates the effectiveness of domain adaptation towards developing practically deployable LLM copilots for materials research. Beyond materials science, our findings reveal important considerations for domain adaptation of LLMs, such as model selection, training methodology, and domain-specific performance, which may influence the development of specialized scientific AI systems.

We introduce TexVerse, a large-scale 3D dataset featuring high-resolution textures. While recent advances in large-scale 3D datasets have enhanced high-resolution geometry generation, creating high-resolution textures end-to-end remains underexplored due to the lack of suitable datasets. TexVerse fills this gap with a curated collection of over 858K unique high-resolution 3D models sourced from Sketchfab, including more than 158K models with physically based rendering (PBR) materials. Each model encompasses all of its high-resolution variants, bringing the total to 1.6M 3D instances. TexVerse also includes specialized subsets: TexVerse-Skeleton, with 69K rigged models, and TexVerse-Animation, with 54K animated models, both preserving original skeleton and animation data uploaded by the user. We also provide detailed model annotations describing overall characteristics, structural components, and intricate features. TexVerse offers a high-quality data resource with wide-ranging potential applications in texture synthesis, PBR material development, animation, and various 3D vision and graphics tasks.

Synthesis procedures play a critical role in materials research, as they directly affect material properties. With data-driven approaches increasingly accelerating materials discovery, there is growing interest in extracting synthesis procedures from scientific literature as structured data. However, existing studies often rely on rigid, domain-specific schemas with predefined fields for structuring synthesis procedures or assume that synthesis procedures are linear sequences of operations, which limits their ability to capture the structural complexity of real-world procedures. To address these limitations, we adopt PROV-DM, an international standard for provenance information, which supports flexible, graph-based modeling of procedures. We present MatPROV, a dataset of PROV-DM-compliant synthesis procedures extracted from scientific literature using large language models. MatPROV captures structural complexities and causal relationships among materials, operations, and conditions through visually intuitive directed graphs. This representation enables machine-interpretable synthesis knowledge, opening opportunities for future research such as automated synthesis planning and optimization.

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials discovery and design by more effectively exploring the chemical space compared to other computational methods or by trial-and-error. While substantial progress has been made on AI for materials data, benchmarks, and models, a barrier that has emerged is the lack of publicly available training data and open pre-trained models. To address this, we present a Meta FAIR release of the Open Materials 2024 (OMat24) large-scale open dataset and an accompanying set of pre-trained models. OMat24 contains over 110 million density functional theory (DFT) calculations focused on structural and compositional diversity. Our EquiformerV2 models achieve state-of-the-art performance on the Matbench Discovery leaderboard and are capable of predicting ground-state stability and formation energies to an F1 score above 0.9 and an accuracy of 20 meV/atom, respectively. We explore the impact of model size, auxiliary denoising objectives, and fine-tuning on performance across a range of datasets including OMat24, MPtraj, and Alexandria. The open release of the OMat24 dataset and models enables the research community to build upon our efforts and drive further advancements in AI-assisted materials science.

We present ShapeNet: a richly-annotated, large-scale repository of shapes represented by 3D CAD models of objects. ShapeNet contains 3D models from a multitude of semantic categories and organizes them under the WordNet taxonomy. It is a collection of datasets providing many semantic annotations for each 3D model such as consistent rigid alignments, parts and bilateral symmetry planes, physical sizes, keywords, as well as other planned annotations. Annotations are made available through a public web-based interface to enable data visualization of object attributes, promote data-driven geometric analysis, and provide a large-scale quantitative benchmark for research in computer graphics and vision. At the time of this technical report, ShapeNet has indexed more than 3,000,000 models, 220,000 models out of which are classified into 3,135 categories (WordNet synsets). In this report we describe the ShapeNet effort as a whole, provide details for all currently available datasets, and summarize future plans.

We present a corpus of 5,000 richly annotated abstracts of medical articles describing clinical randomized controlled trials. Annotations include demarcations of text spans that describe the Patient population enrolled, the Interventions studied and to what they were Compared, and the Outcomes measured (the `PICO' elements). These spans are further annotated at a more granular level, e.g., individual interventions within them are marked and mapped onto a structured medical vocabulary. We acquired annotations from a diverse set of workers with varying levels of expertise and cost. We describe our data collection process and the corpus itself in detail. We then outline a set of challenging NLP tasks that would aid searching of the medical literature and the practice of evidence-based medicine.

Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field depends critically on robust benchmarks and minimal, information-rich datasets that enable meaningful model evaluation. This paper critically examines common datasets and reported metrics for a crystal structure prediction taskx2014generating the most likely structures given the chemical composition of a material. We focus on three key issues: First, materials datasets should contain unique crystal structures; for example, we show that the widely-utilized carbon-24 dataset only contains approx40% unique structures. Second, materials datasets should not be split randomly if polymorphs of many different compositions are numerous, which we find to be the case for the perov-5 dataset. Third, benchmarks can mislead if used uncritically, e.g., reporting a match rate metric without considering the structural variety exhibited by identical building blocks. To address these oft-overlooked issues, we introduce several fixes. We provide revised versions of the carbon-24 dataset: one with duplicates removed, one deduplicated and split by number of atoms N, and two containing only identical structures but with different unit cells. We also propose a new split for the perov-5 dataset which ensures polymorphs are grouped within each split subset, setting a more sensible standard for benchmarking model performance. Finally, we present METRe and cRMSE, new model evaluation metrics that can correct existing issues with the match rate metric.

Scientific information extraction (SciIE), which aims to automatically extract information from scientific literature, is becoming more important than ever. However, there are no existing SciIE datasets for polymer materials, which is an important class of materials used ubiquitously in our daily lives. To bridge this gap, we introduce POLYIE, a new SciIE dataset for polymer materials. POLYIE is curated from 146 full-length polymer scholarly articles, which are annotated with different named entities (i.e., materials, properties, values, conditions) as well as their N-ary relations by domain experts. POLYIE presents several unique challenges due to diverse lexical formats of entities, ambiguity between entities, and variable-length relations. We evaluate state-of-the-art named entity extraction and relation extraction models on POLYIE, analyze their strengths and weaknesses, and highlight some difficult cases for these models. To the best of our knowledge, POLYIE is the first SciIE benchmark for polymer materials, and we hope it will lead to more research efforts from the community on this challenging task. Our code and data are available on: https://github.com/jerry3027/PolyIE.

Property prediction plays an important role in material discovery. As an initial step to eventually develop a foundation model for material science, we introduce a new autoencoder called the MHG-GNN, which combines graph neural network (GNN) with Molecular Hypergraph Grammar (MHG). Results on a variety of property prediction tasks with diverse materials show that MHG-GNN is promising.

The study of biological materials and bio-inspired materials science is well established; however, surprisingly little knowledge has been systematically translated to engineering solutions. To accelerate discovery and guide insights, an open-source autoregressive transformer large language model (LLM), BioinspiredLLM, is reported. The model was finetuned with a corpus of over a thousand peer-reviewed articles in the field of structural biological and bio-inspired materials and can be prompted to recall information, assist with research tasks, and function as an engine for creativity. The model has proven that it is able to accurately recall information about biological materials and is further enhanced with enhanced reasoning ability, as well as with retrieval-augmented generation to incorporate new data during generation that can also help to traceback sources, update the knowledge base, and connect knowledge domains. BioinspiredLLM also has been shown to develop sound hypotheses regarding biological materials design and remarkably so for materials that have never been explicitly studied before. Lastly, the model showed impressive promise in collaborating with other generative artificial intelligence models in a workflow that can reshape the traditional materials design process. This collaborative generative artificial intelligence method can stimulate and enhance bio-inspired materials design workflows. Biological materials are at a critical intersection of multiple scientific fields and models like BioinspiredLLM help to connect knowledge domains.

Scientific progress increasingly depends on synthesizing knowledge across vast literature, yet most experimental data remains trapped in semi-structured formats that resist systematic extraction and analysis. Here, we present MatSKRAFT, a computational framework that automatically extracts and integrates materials science knowledge from tabular data at unprecedented scale. Our approach transforms tables into graph-based representations processed by constraint-driven GNNs that encode scientific principles directly into model architecture. MatSKRAFT significantly outperforms state-of-the-art large language models, achieving F1 scores of 88.68 for property extraction and 71.35 for composition extraction, while processing data 19-496times faster than them (compared to the slowest and the fastest models, respectively) with modest hardware requirements. Applied to nearly 69,000 tables from more than 47,000 research publications, we construct a comprehensive database containing over 535,000 entries, including 104,000 compositions that expand coverage beyond major existing databases, pending manual validation. This systematic approach reveals previously overlooked materials with distinct property combinations and enables data-driven discovery of composition-property relationships forming the cornerstone of materials and scientific discovery.

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce AtomGPT, a model specifically developed for materials design based on transformer architectures, to demonstrate the capability for both atomistic property prediction and structure generation. We show that a combination of chemical and structural text descriptions can efficiently predict material properties with accuracy comparable to graph neural network models, including formation energies, electronic bandgaps from two different methods and superconducting transition temperatures. Furthermore, we demonstrate that AtomGPT can generate atomic structures for tasks such as designing new superconductors, with the predictions validated through density functional theory calculations. This work paves the way for leveraging LLMs in forward and inverse materials design, offering an efficient approach to the discovery and optimization of materials.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

Material selection plays a pivotal role in many industries, from manufacturing to construction. Material selection is usually carried out after several cycles of conceptual design, during which designers iteratively refine the design solution and the intended manufacturing approach. In design research, material selection is typically treated as an optimization problem with a single correct answer. Moreover, it is also often restricted to specific types of objects or design functions, which can make the selection process computationally expensive and time-consuming. In this paper, we introduce MSEval, a novel dataset which is comprised of expert material evaluations across a variety of design briefs and criteria. This data is designed to serve as a benchmark to facilitate the evaluation and modification of machine learning models in the context of material selection for conceptual design.

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of material tasks. To overcome these challenges, we introduce MoMa, a Modular framework for Materials that first trains specialized modules across a wide range of tasks and then adaptively composes synergistic modules tailored to each downstream scenario. Evaluation across 17 datasets demonstrates the superiority of MoMa, with a substantial 14% average improvement over the strongest baseline. Few-shot and continual learning experiments further highlight MoMa's potential for real-world applications. Pioneering a new paradigm of modular material learning, MoMa will be open-sourced to foster broader community collaboration.

We introduce S2ORC, a large corpus of 81.1M English-language academic papers spanning many academic disciplines. The corpus consists of rich metadata, paper abstracts, resolved bibliographic references, as well as structured full text for 8.1M open access papers. Full text is annotated with automatically-detected inline mentions of citations, figures, and tables, each linked to their corresponding paper objects. In S2ORC, we aggregate papers from hundreds of academic publishers and digital archives into a unified source, and create the largest publicly-available collection of machine-readable academic text to date. We hope this resource will facilitate research and development of tools and tasks for text mining over academic text.

Mathematical symbols and descriptions appear in various forms across document section boundaries without explicit markup. In this paper, we present a new large-scale dataset that emphasizes extracting symbols and descriptions in scientific documents. Symlink annotates scientific papers of 5 different domains (i.e., computer science, biology, physics, mathematics, and economics). Our experiments on Symlink demonstrate the challenges of the symbol-description linking task for existing models and call for further research effort in this area. We will publicly release Symlink to facilitate future research.

Physical simulation relies on spatially-varying mechanical properties, often laboriously hand-crafted. VoMP is a feed-forward method trained to predict Young's modulus (E), Poisson's ratio (nu), and density (rho) throughout the volume of 3D objects, in any representation that can be rendered and voxelized. VoMP aggregates per-voxel multi-view features and passes them to our trained Geometry Transformer to predict per-voxel material latent codes. These latents reside on a manifold of physically plausible materials, which we learn from a real-world dataset, guaranteeing the validity of decoded per-voxel materials. To obtain object-level training data, we propose an annotation pipeline combining knowledge from segmented 3D datasets, material databases, and a vision-language model, along with a new benchmark. Experiments show that VoMP estimates accurate volumetric properties, far outperforming prior art in accuracy and speed.

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 34 total projects developed during the second annual Large Language Model Hackathon for Applications in Materials Science and Chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Discovering novel materials is critical for technological advancements such as solar cells, batteries, and carbon capture. However, the development of new materials is constrained by a slow and expensive trial-and-error process. To accelerate this pipeline, we introduce PLaID++, a Large Language Model (LLM) fine-tuned for stable and property-guided crystal generation. We fine-tune Qwen-2.5 7B to generate crystal structures using a novel Wyckoff-based text representation. We show that generation can be effectively guided with a reinforcement learning technique based on Direct Preference Optimization (DPO), with sampled structures categorized by their stability, novelty, and space group. By encoding symmetry constraints directly into text and guiding model outputs towards desirable chemical space, PLaID++ generates structures that are thermodynamically stable, unique, and novel at a sim50\% greater rate than prior methods and conditionally generates structures with desired space group properties. Our experiments highlight the effectiveness of iterative DPO, achieving sim115\% and sim50\% improvements in unconditional and space group conditioned generation, respectively, compared to fine-tuning alone. Our work demonstrates the potential of adapting post-training techniques from natural language processing to materials design, paving the way for targeted and efficient discovery of novel materials.

This handbook is a hands-on guide on how to approach text annotation tasks. It provides a gentle introduction to the topic, an overview of theoretical concepts as well as practical advice. The topics covered are mostly technical, but business, ethical and regulatory issues are also touched upon. The focus lies on readability and conciseness rather than completeness and scientific rigor. Experience with annotation and knowledge of machine learning are useful but not required. The document may serve as a primer or reference book for a wide range of professions such as team leaders, project managers, IT architects, software developers and machine learning engineers.

Physically realistic materials are pivotal in augmenting the realism of 3D assets across various applications and lighting conditions. However, existing 3D assets and generative models often lack authentic material properties. Manual assignment of materials using graphic software is a tedious and time-consuming task. In this paper, we exploit advancements in Multimodal Large Language Models (MLLMs), particularly GPT-4V, to present a novel approach, Make-it-Real: 1) We demonstrate that GPT-4V can effectively recognize and describe materials, allowing the construction of a detailed material library. 2) Utilizing a combination of visual cues and hierarchical text prompts, GPT-4V precisely identifies and aligns materials with the corresponding components of 3D objects. 3) The correctly matched materials are then meticulously applied as reference for the new SVBRDF material generation according to the original diffuse map, significantly enhancing their visual authenticity. Make-it-Real offers a streamlined integration into the 3D content creation workflow, showcasing its utility as an essential tool for developers of 3D assets.

We present ClothesNet: a large-scale dataset of 3D clothes objects with information-rich annotations. Our dataset consists of around 4400 models covering 11 categories annotated with clothes features, boundary lines, and keypoints. ClothesNet can be used to facilitate a variety of computer vision and robot interaction tasks. Using our dataset, we establish benchmark tasks for clothes perception, including classification, boundary line segmentation, and keypoint detection, and develop simulated clothes environments for robotic interaction tasks, including rearranging, folding, hanging, and dressing. We also demonstrate the efficacy of our ClothesNet in real-world experiments. Supplemental materials and dataset are available on our project webpage.

We present a new scientific document similarity model based on matching fine-grained aspects of texts. To train our model, we exploit a naturally-occurring source of supervision: sentences in the full-text of papers that cite multiple papers together (co-citations). Such co-citations not only reflect close paper relatedness, but also provide textual descriptions of how the co-cited papers are related. This novel form of textual supervision is used for learning to match aspects across papers. We develop multi-vector representations where vectors correspond to sentence-level aspects of documents, and present two methods for aspect matching: (1) A fast method that only matches single aspects, and (2) a method that makes sparse multiple matches with an Optimal Transport mechanism that computes an Earth Mover's Distance between aspects. Our approach improves performance on document similarity tasks in four datasets. Further, our fast single-match method achieves competitive results, paving the way for applying fine-grained similarity to large scientific corpora. Code, data, and models available at: https://github.com/allenai/aspire

Diderot's Encyclop\'edie is a reference work from XVIIIth century in Europe that aimed at collecting the knowledge of its era. Wikipedia has the same ambition with a much greater scope. However, the lack of digital connection between the two encyclopedias may hinder their comparison and the study of how knowledge has evolved. A key element of Wikipedia is Wikidata that backs the articles with a graph of structured data. In this paper, we describe the annotation of more than 10,300 of the Encyclop\'edie entries with Wikidata identifiers enabling us to connect these entries to the graph. We considered geographic and human entities. The Encyclop\'edie does not contain biographic entries as they mostly appear as subentries of locations. We extracted all the geographic entries and we completely annotated all the entries containing a description of human entities. This represents more than 2,600 links referring to locations or human entities. In addition, we annotated more than 9,500 entries having a geographic content only. We describe the annotation process as well as application examples. This resource is available at https://github.com/pnugues/encyclopedie_1751

We introduce FindingEmo, a new image dataset containing annotations for 25k images, specifically tailored to Emotion Recognition. Contrary to existing datasets, it focuses on complex scenes depicting multiple people in various naturalistic, social settings, with images being annotated as a whole, thereby going beyond the traditional focus on faces or single individuals. Annotated dimensions include Valence, Arousal and Emotion label, with annotations gathered using Prolific. Together with the annotations, we release the list of URLs pointing to the original images, as well as all associated source code.

We introduce the AnnoPage Dataset, a novel collection of 7550 pages from historical documents, primarily in Czech and German, spanning from 1485 to the present, focusing on the late 19th and early 20th centuries. The dataset is designed to support research in document layout analysis and object detection. Each page is annotated with axis-aligned bounding boxes (AABB) representing elements of 25 categories of non-textual elements, such as images, maps, decorative elements, or charts, following the Czech Methodology of image document processing. The annotations were created by expert librarians to ensure accuracy and consistency. The dataset also incorporates pages from multiple, mainly historical, document datasets to enhance variability and maintain continuity. The dataset is divided into development and test subsets, with the test set carefully selected to maintain the category distribution. We provide baseline results using YOLO and DETR object detectors, offering a reference point for future research. The AnnoPage Dataset is publicly available on Zenodo (https://doi.org/10.5281/zenodo.12788419), along with ground-truth annotations in YOLO format.

Intelligently extracting and linking complex scientific information from unstructured text is a challenging endeavor particularly for those inexperienced with natural language processing. Here, we present a simple sequence-to-sequence approach to joint named entity recognition and relation extraction for complex hierarchical information in scientific text. The approach leverages a pre-trained large language model (LLM), GPT-3, that is fine-tuned on approximately 500 pairs of prompts (inputs) and completions (outputs). Information is extracted either from single sentences or across sentences in abstracts/passages, and the output can be returned as simple English sentences or a more structured format, such as a list of JSON objects. We demonstrate that LLMs trained in this way are capable of accurately extracting useful records of complex scientific knowledge for three representative tasks in materials chemistry: linking dopants with their host materials, cataloging metal-organic frameworks, and general chemistry/phase/morphology/application information extraction. This approach represents a simple, accessible, and highly-flexible route to obtaining large databases of structured knowledge extracted from unstructured text. An online demo is available at http://www.matscholar.com/info-extraction.

We present SOPHY, a generative model for 3D physics-aware shape synthesis. Unlike existing 3D generative models that focus solely on static geometry or 4D models that produce physics-agnostic animations, our approach jointly synthesizes shape, texture, and material properties related to physics-grounded dynamics, making the generated objects ready for simulations and interactive, dynamic environments. To train our model, we introduce a dataset of 3D objects annotated with detailed physical material attributes, along with an annotation pipeline for efficient material annotation. Our method enables applications such as text-driven generation of interactive, physics-aware 3D objects and single-image reconstruction of physically plausible shapes. Furthermore, our experiments demonstrate that jointly modeling shape and material properties enhances the realism and fidelity of generated shapes, improving performance on generative geometry evaluation metrics.

Self-supervised neural language models have recently achieved unprecedented success, from natural language processing to learning the languages of biological sequences and organic molecules. These models have demonstrated superior performance in the generation, structure classification, and functional predictions for proteins and molecules with learned representations. However, most of the masking-based pre-trained language models are not designed for generative design, and their black-box nature makes it difficult to interpret their design logic. Here we propose BLMM Crystal Transformer, a neural network based probabilistic generative model for generative and tinkering design of inorganic materials. Our model is built on the blank filling language model for text generation and has demonstrated unique advantages in learning the "materials grammars" together with high-quality generation, interpretability, and data efficiency. It can generate chemically valid materials compositions with as high as 89.7\% charge neutrality and 84.8\% balanced electronegativity, which are more than 4 and 8 times higher compared to a pseudo random sampling baseline. The probabilistic generation process of BLMM allows it to recommend tinkering operations based on learned materials chemistry and makes it useful for materials doping. Combined with the TCSP crysal structure prediction algorithm, We have applied our model to discover a set of new materials as validated using DFT calculations. Our work thus brings the unsupervised transformer language models based generative artificial intelligence to inorganic materials. A user-friendly web app has been developed for computational materials doping and can be accessed freely at www.materialsatlas.org/blmtinker.

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

Advancements in machine learning and artificial intelligence are transforming materials discovery. Yet, the availability of structured experimental data remains a bottleneck. The vast corpus of scientific literature presents a valuable and rich resource of such data. However, manual dataset creation from these resources is challenging due to issues in maintaining quality and consistency, scalability limitations, and the risk of human error and bias. Therefore, in this work, we develop a chemist AI agent, powered by large language models (LLMs), to overcome these challenges by autonomously creating structured datasets from natural language text, ranging from sentences and paragraphs to extensive scientific research articles. Our chemist AI agent, Eunomia, can plan and execute actions by leveraging the existing knowledge from decades of scientific research articles, scientists, the Internet and other tools altogether. We benchmark the performance of our approach in three different information extraction tasks with various levels of complexity, including solid-state impurity doping, metal-organic framework (MOF) chemical formula, and property relations. Our results demonstrate that our zero-shot agent, with the appropriate tools, is capable of attaining performance that is either superior or comparable to the state-of-the-art fine-tuned materials information extraction methods. This approach simplifies compilation of machine learning-ready datasets for various materials discovery applications, and significantly ease the accessibility of advanced natural language processing tools for novice users in natural language. The methodology in this work is developed as an open-source software on https://github.com/AI4ChemS/Eunomia.

We propose an instruction-based process for trustworthy data curation in materials science (MatSci-Instruct), which we then apply to finetune a LLaMa-based language model targeted for materials science (HoneyBee). MatSci-Instruct helps alleviate the scarcity of relevant, high-quality materials science textual data available in the open literature, and HoneyBee is the first billion-parameter language model specialized to materials science. In MatSci-Instruct we improve the trustworthiness of generated data by prompting multiple commercially available large language models for generation with an Instructor module (e.g. Chat-GPT) and verification from an independent Verifier module (e.g. Claude). Using MatSci-Instruct, we construct a dataset of multiple tasks and measure the quality of our dataset along multiple dimensions, including accuracy against known facts, relevance to materials science, as well as completeness and reasonableness of the data. Moreover, we iteratively generate more targeted instructions and instruction-data in a finetuning-evaluation-feedback loop leading to progressively better performance for our finetuned HoneyBee models. Our evaluation on the MatSci-NLP benchmark shows HoneyBee's outperformance of existing language models on materials science tasks and iterative improvement in successive stages of instruction-data refinement. We study the quality of HoneyBee's language modeling through automatic evaluation and analyze case studies to further understand the model's capabilities and limitations. Our code and relevant datasets are publicly available at https://github.com/BangLab-UdeM-Mila/NLP4MatSci-HoneyBee.

We propose an approach for annotating object classes using free-form text written by undirected and untrained annotators. Free-form labeling is natural for annotators, they intuitively provide very specific and exhaustive labels, and no training stage is necessary. We first collect 729 labels on 15k images using 124 different annotators. Then we automatically enrich the structure of these free-form annotations by discovering a natural vocabulary of 4020 classes within them. This vocabulary represents the natural distribution of objects well and is learned directly from data, instead of being an educated guess done before collecting any labels. Hence, the natural vocabulary emerges from a large mass of free-form annotations. To do so, we (i) map the raw input strings to entities in an ontology of physical objects (which gives them an unambiguous meaning); and (ii) leverage inter-annotator co-occurrences, as well as biases and knowledge specific to individual annotators. Finally, we also automatically extract natural vocabularies of reduced size that have high object coverage while remaining specific. These reduced vocabularies represent the natural distribution of objects much better than commonly used predefined vocabularies. Moreover, they feature more uniform sample distribution over classes.

Recently, large language models (LLMs) have achieved remarkable breakthroughs in general domains such as programming and writing, and have demonstrated strong potential in various scientific research scenarios. However, the capabilities of AI models in the highly specialized field of materials characterization and analysis have not yet been systematically or sufficiently validated. To address this gap, we present MatQnA, the first multi-modal benchmark dataset specifically designed for material characterization techniques. MatQnA includes ten mainstream characterization methods, such as X-ray Photoelectron Spectroscopy (XPS), X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), etc. We employ a hybrid approach combining LLMs with human-in-the-loop validation to construct high-quality question-answer pairs, integrating both multiple-choice and subjective questions. Our preliminary evaluation results show that the most advanced multi-modal AI models (e.g., GPT-4.1, Claude 4, Gemini 2.5, and Doubao Vision Pro 32K) have already achieved nearly 90% accuracy on objective questions in materials data interpretation and analysis tasks, demonstrating strong potential for applications in materials characterization and analysis. The MatQnA dataset is publicly available at https://huggingface.co/datasets/richardhzgg/matQnA.

Traditional document similarity measures provide a coarse-grained distinction between similar and dissimilar documents. Typically, they do not consider in what aspects two documents are similar. This limits the granularity of applications like recommender systems that rely on document similarity. In this paper, we extend similarity with aspect information by performing a pairwise document classification task. We evaluate our aspect-based document similarity for research papers. Paper citations indicate the aspect-based similarity, i.e., the section title in which a citation occurs acts as a label for the pair of citing and cited paper. We apply a series of Transformer models such as RoBERTa, ELECTRA, XLNet, and BERT variations and compare them to an LSTM baseline. We perform our experiments on two newly constructed datasets of 172,073 research paper pairs from the ACL Anthology and CORD-19 corpus. Our results show SciBERT as the best performing system. A qualitative examination validates our quantitative results. Our findings motivate future research of aspect-based document similarity and the development of a recommender system based on the evaluated techniques. We make our datasets, code, and trained models publicly available.

As the number of novel data-driven approaches to material science continues to grow, it is crucial to perform consistent quality, reliability and applicability assessments of model performance. In this paper, we benchmark the Materials Optimal Descriptor Network (MODNet) method and architecture against the recently released MatBench v0.1, a curated test suite of materials datasets. MODNet is shown to outperform current leaders on 6 of the 13 tasks, whilst closely matching the current leaders on a further 2 tasks; MODNet performs particularly well when the number of samples is below 10,000. Attention is paid to two topics of concern when benchmarking models. First, we encourage the reporting of a more diverse set of metrics as it leads to a more comprehensive and holistic comparison of model performance. Second, an equally important task is the uncertainty assessment of a model towards a target domain. Significant variations in validation errors can be observed, depending on the imbalance and bias in the training set (i.e., similarity between training and application space). By using an ensemble MODNet model, confidence intervals can be built and the uncertainty on individual predictions can be quantified. Imbalance and bias issues are often overlooked, and yet are important for successful real-world applications of machine learning in materials science and condensed matter.

In order to make accurate predictions of material properties, current machine-learning approaches generally require large amounts of data, which are often not available in practice. In this work, an all-round framework is presented which relies on a feedforward neural network, the selection of physically-meaningful features and, when applicable, joint-learning. Next to being faster in terms of training time, this approach is shown to outperform current graph-network models on small datasets. In particular, the vibrational entropy at 305 K of crystals is predicted with a mean absolute test error of 0.009 meV/K/atom (four times lower than previous studies). Furthermore, joint-learning reduces the test error compared to single-target learning and enables the prediction of multiple properties at once, such as temperature functions. Finally, the selection algorithm highlights the most important features and thus helps understanding the underlying physics.

Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.

We introduce LegoGPT, the first approach for generating physically stable LEGO brick models from text prompts. To achieve this, we construct a large-scale, physically stable dataset of LEGO designs, along with their associated captions, and train an autoregressive large language model to predict the next brick to add via next-token prediction. To improve the stability of the resulting designs, we employ an efficient validity check and physics-aware rollback during autoregressive inference, which prunes infeasible token predictions using physics laws and assembly constraints. Our experiments show that LegoGPT produces stable, diverse, and aesthetically pleasing LEGO designs that align closely with the input text prompts. We also develop a text-based LEGO texturing method to generate colored and textured designs. We show that our designs can be assembled manually by humans and automatically by robotic arms. We also release our new dataset, StableText2Lego, containing over 47,000 LEGO structures of over 28,000 unique 3D objects accompanied by detailed captions, along with our code and models at the project website: https://avalovelace1.github.io/LegoGPT/.

Retrieval models are often evaluated on partially-annotated datasets. Each query is mapped to a few relevant texts and the remaining corpus is assumed to be irrelevant. As a result, models that successfully retrieve false negatives are punished in evaluation. Unfortunately, completely annotating all texts for every query is not resource efficient. In this work, we show that using partially-annotated datasets in evaluation can paint a distorted picture. We curate D-MERIT, a passage retrieval evaluation set from Wikipedia, aspiring to contain all relevant passages for each query. Queries describe a group (e.g., ``journals about linguistics'') and relevant passages are evidence that entities belong to the group (e.g., a passage indicating that Language is a journal about linguistics). We show that evaluating on a dataset containing annotations for only a subset of the relevant passages might result in misleading ranking of the retrieval systems and that as more relevant texts are included in the evaluation set, the rankings converge. We propose our dataset as a resource for evaluation and our study as a recommendation for balance between resource-efficiency and reliable evaluation when annotating evaluation sets for text retrieval.

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with both perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC) and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data-points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard

The automated analysis of chemical literature holds promise to accelerate discovery in fields such as material science and drug development. In particular, search capabilities for chemical structures and Markush structures (chemical structure templates) within patent documents are valuable, e.g., for prior-art search. Advancements have been made in the automatic extraction of chemical structures from text and images, yet the Markush structures remain largely unexplored due to their complex multi-modal nature. In this work, we present MarkushGrapher, a multi-modal approach for recognizing Markush structures in documents. Our method jointly encodes text, image, and layout information through a Vision-Text-Layout encoder and an Optical Chemical Structure Recognition vision encoder. These representations are merged and used to auto-regressively generate a sequential graph representation of the Markush structure along with a table defining its variable groups. To overcome the lack of real-world training data, we propose a synthetic data generation pipeline that produces a wide range of realistic Markush structures. Additionally, we present M2S, the first annotated benchmark of real-world Markush structures, to advance research on this challenging task. Extensive experiments demonstrate that our approach outperforms state-of-the-art chemistry-specific and general-purpose vision-language models in most evaluation settings. Code, models, and datasets will be available.

Large-scale datasets are essential to modern day deep learning. Advocates argue that understanding these methods requires dataset transparency (e.g. "dataset curation, motivation, composition, collection process, etc..."). However, almost no one has suggested the release of the detailed definitions and visual category examples provided to annotators - information critical to understanding the structure of the annotations present in each dataset. These labels are at the heart of public datasets, yet few datasets include the instructions that were used to generate them. We introduce a new task, Labeling Instruction Generation, to address missing publicly available labeling instructions. In Labeling Instruction Generation, we take a reasonably annotated dataset and: 1) generate a set of examples that are visually representative of each category in the dataset; 2) provide a text label that corresponds to each of the examples. We introduce a framework that requires no model training to solve this task and includes a newly created rapid retrieval system that leverages a large, pre-trained vision and language model. This framework acts as a proxy to human annotators that can help to both generate a final labeling instruction set and evaluate its quality. Our framework generates multiple diverse visual and text representations of dataset categories. The optimized instruction set outperforms our strongest baseline across 5 folds by 7.06 mAP for NuImages and 12.9 mAP for COCO.

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast scientific data. In this work, we present SciAgents, an approach that leverages three core concepts: (1) the use of large-scale ontological knowledge graphs to organize and interconnect diverse scientific concepts, (2) a suite of large language models (LLMs) and data retrieval tools, and (3) multi-agent systems with in-situ learning capabilities. Applied to biologically inspired materials, SciAgents reveals hidden interdisciplinary relationships that were previously considered unrelated, achieving a scale, precision, and exploratory power that surpasses traditional human-driven research methods. The framework autonomously generates and refines research hypotheses, elucidating underlying mechanisms, design principles, and unexpected material properties. By integrating these capabilities in a modular fashion, the intelligent system yields material discoveries, critique and improve existing hypotheses, retrieve up-to-date data about existing research, and highlights their strengths and limitations. Our case studies demonstrate scalable capabilities to combine generative AI, ontological representations, and multi-agent modeling, harnessing a `swarm of intelligence' similar to biological systems. This provides new avenues for materials discovery and accelerates the development of advanced materials by unlocking Nature's design principles.

Materials characterization is fundamental to acquiring materials information, revealing the processing-microstructure-property relationships that guide material design and optimization. While multimodal large language models (MLLMs) have recently shown promise in generative and predictive tasks within materials science, their capacity to understand real-world characterization imaging data remains underexplored. To bridge this gap, we present MatCha, the first benchmark for materials characterization image understanding, comprising 1,500 questions that demand expert-level domain expertise. MatCha encompasses four key stages of materials research comprising 21 distinct tasks, each designed to reflect authentic challenges faced by materials scientists. Our evaluation of state-of-the-art MLLMs on MatCha reveals a significant performance gap compared to human experts. These models exhibit degradation when addressing questions requiring higher-level expertise and sophisticated visual perception. Simple few-shot and chain-of-thought prompting struggle to alleviate these limitations. These findings highlight that existing MLLMs still exhibit limited adaptability to real-world materials characterization scenarios. We hope MatCha will facilitate future research in areas such as new material discovery and autonomous scientific agents. MatCha is available at https://github.com/FreedomIntelligence/MatCha.

The process of annotating data within the legal sector is filled with distinct challenges that differ from other fields, primarily due to the inherent complexities of legal language and documentation. The initial task usually involves selecting an appropriate raw dataset that captures the intricate aspects of legal texts. Following this, extracting text becomes a complicated task, as legal documents often have complex structures, footnotes, references, and unique terminology. The importance of data cleaning is magnified in this context, ensuring that redundant information is eliminated while maintaining crucial legal details and context. Creating comprehensive yet straightforward annotation guidelines is imperative, as these guidelines serve as the road map for maintaining uniformity and addressing the subtle nuances of legal terminology. Another critical aspect is the involvement of legal professionals in the annotation process. Their expertise is valuable in ensuring that the data not only remains contextually accurate but also adheres to prevailing legal standards and interpretations. This paper provides an expanded view of these challenges and aims to offer a foundational understanding and guidance for researchers and professionals engaged in legal data annotation projects. In addition, we provide links to our created and fine-tuned datasets and language models. These resources are outcomes of our discussed projects and solutions to challenges faced while working on them.

The rapid discovery of materials is constrained by the lack of large, machine-readable datasets that couple performance metrics with structural context. Existing databases are either small, manually curated, or biased toward first principles results, leaving experimental literature underexploited. We present an agentic, large language model (LLM)-driven workflow that autonomously extracts thermoelectric and structural-properties from about 10,000 full-text scientific articles. The pipeline integrates dynamic token allocation, zeroshot multi-agent extraction, and conditional table parsing to balance accuracy against computational cost. Benchmarking on 50 curated papers shows that GPT-4.1 achieves the highest accuracy (F1 = 0.91 for thermoelectric properties and 0.82 for structural fields), while GPT-4.1 Mini delivers nearly comparable performance (F1 = 0.89 and 0.81) at a fraction of the cost, enabling practical large scale deployment. Applying this workflow, we curated 27,822 temperature resolved property records with normalized units, spanning figure of merit (ZT), Seebeck coefficient, conductivity, resistivity, power factor, and thermal conductivity, together with structural attributes such as crystal class, space group, and doping strategy. Dataset analysis reproduces known thermoelectric trends, such as the superior performance of alloys over oxides and the advantage of p-type doping, while also surfacing broader structure-property correlations. To facilitate community access, we release an interactive web explorer with semantic filters, numeric queries, and CSV export. This study delivers the largest LLM-curated thermoelectric dataset to date, provides a reproducible and cost-profiled extraction pipeline, and establishes a foundation for scalable, data-driven materials discovery beyond thermoelectrics.

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

Matbench Discovery simulates the deployment of machine learning (ML) energy models in a high-throughput search for stable inorganic crystals. We address the disconnect between (i) thermodynamic stability and formation energy and (ii) in-domain vs out-of-distribution performance. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with further insights into trade-offs between various performance metrics. To answer the question which ML methodology performs best at materials discovery, our initial release explores a variety of models including random forests, graph neural networks (GNN), one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials (UIP). Ranked best-to-worst by their test set F1 score on thermodynamic stability prediction, we find CHGNet > M3GNet > MACE > ALIGNN > MEGNet > CGCNN > CGCNN+P > Wrenformer > BOWSR > Voronoi tessellation fingerprints with random forest. The top 3 models are UIPs, the winning methodology for ML-guided materials discovery, achieving F1 scores of ~0.6 for crystal stability classification and discovery acceleration factors (DAF) of up to 5x on the first 10k most stable predictions compared to dummy selection from our test set. We also highlight a sharp disconnect between commonly used global regression metrics and more task-relevant classification metrics. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV/atom above the convex hull where most materials are. Our results highlight the need to focus on classification metrics that actually correlate with improved stability hit rate.

We present a new dataset for form understanding in noisy scanned documents (FUNSD) that aims at extracting and structuring the textual content of forms. The dataset comprises 199 real, fully annotated, scanned forms. The documents are noisy and vary widely in appearance, making form understanding (FoUn) a challenging task. The proposed dataset can be used for various tasks, including text detection, optical character recognition, spatial layout analysis, and entity labeling/linking. To the best of our knowledge, this is the first publicly available dataset with comprehensive annotations to address FoUn task. We also present a set of baselines and introduce metrics to evaluate performance on the FUNSD dataset, which can be downloaded at https://guillaumejaume.github.io/FUNSD/.

Accelerating material discovery holds the potential to greatly help mitigate the climate crisis. Discovering new solid-state materials such as electrocatalysts, super-ionic conductors or photovoltaic materials can have a crucial impact, for instance, in improving the efficiency of renewable energy production and storage. In this paper, we introduce Crystal-GFN, a generative model of crystal structures that sequentially samples structural properties of crystalline materials, namely the space group, composition and lattice parameters. This domain-inspired approach enables the flexible incorporation of physical and structural hard constraints, as well as the use of any available predictive model of a desired physicochemical property as an objective function. To design stable materials, one must target the candidates with the lowest formation energy. Here, we use as objective the formation energy per atom of a crystal structure predicted by a new proxy machine learning model trained on MatBench. The results demonstrate that Crystal-GFN is able to sample highly diverse crystals with low (median -3.1 eV/atom) predicted formation energy.

Identifying the intent of a citation in scientific papers (e.g., background information, use of methods, comparing results) is critical for machine reading of individual publications and automated analysis of the scientific literature. We propose structural scaffolds, a multitask model to incorporate structural information of scientific papers into citations for effective classification of citation intents. Our model achieves a new state-of-the-art on an existing ACL anthology dataset (ACL-ARC) with a 13.3% absolute increase in F1 score, without relying on external linguistic resources or hand-engineered features as done in existing methods. In addition, we introduce a new dataset of citation intents (SciCite) which is more than five times larger and covers multiple scientific domains compared with existing datasets. Our code and data are available at: https://github.com/allenai/scicite.

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as inefficiency, architectural constraints and restricted open-source availability. The representation of crystal structures using the SLICES (Simplified Line-Input Crystal-Encoding System) notation as a string of characters enables the use of state-of-the-art natural language processing models, such as Transformers, for crystal design. Drawing inspiration from the success of GPT models in generating coherent text, we trained a generative Transformer on the next-token prediction task to generate solid-state materials with targeted properties. We demonstrate MatterGPT's capability to generate de novo crystal structures with targeted single properties, including both lattice-insensitive (formation energy) and lattice-sensitive (band gap) properties. Furthermore, we extend MatterGPT to simultaneously target multiple properties, addressing the complex challenge of multi-objective inverse design of crystals. Our approach showcases high validity, uniqueness, and novelty in generated structures, as well as the ability to generate materials with properties beyond the training data distribution. This work represents a significant step forward in computational materials discovery, offering a powerful and open tool for designing materials with tailored properties for various applications in energy, electronics, and beyond.

Large Language Models provide significant new opportunities for the generation of high-quality written works. However, their employment in the research community is inhibited by their tendency to hallucinate invalid sources and lack of direct access to a knowledge base of relevant scientific articles. In this work, we present Citegeist: An application pipeline using dynamic Retrieval Augmented Generation (RAG) on the arXiv Corpus to generate a related work section and other citation-backed outputs. For this purpose, we employ a mixture of embedding-based similarity matching, summarization, and multi-stage filtering. To adapt to the continuous growth of the document base, we also present an optimized way of incorporating new and modified papers. To enable easy utilization in the scientific community, we release both, a website (https://citegeist.org), as well as an implementation harness that works with several different LLM implementations.

Extracting key information from scientific papers has the potential to help researchers work more efficiently and accelerate the pace of scientific progress. Over the last few years, research on Scientific Information Extraction (SciIE) witnessed the release of several new systems and benchmarks. However, existing paper-focused datasets mostly focus only on specific parts of a manuscript (e.g., abstracts) and are single-modality (i.e., text- or table-only), due to complex processing and expensive annotations. Moreover, core information can be present in either text or tables or across both. To close this gap in data availability and enable cross-modality IE, while alleviating labeling costs, we propose a semi-supervised pipeline for annotating entities in text, as well as entities and relations in tables, in an iterative procedure. Based on this pipeline, we release novel resources for the scientific community, including a high-quality benchmark, a large-scale corpus, and a semi-supervised annotation pipeline. We further report the performance of state-of-the-art IE models on the proposed benchmark dataset, as a baseline. Lastly, we explore the potential capability of large language models such as ChatGPT for the current task. Our new dataset, results, and analysis validate the effectiveness and efficiency of our semi-supervised pipeline, and we discuss its remaining limitations.

Generative models trained at scale can now produce text, video, and more recently, scientific data such as crystal structures. In applications of generative approaches to materials science, and in particular to crystal structures, the guidance from the domain expert in the form of high-level instructions can be essential for an automated system to output candidate crystals that are viable for downstream research. In this work, we formulate end-to-end language-to-structure generation as a multi-objective optimization problem, and propose Generative Hierarchical Materials Search (GenMS) for controllable generation of crystal structures. GenMS consists of (1) a language model that takes high-level natural language as input and generates intermediate textual information about a crystal (e.g., chemical formulae), and (2) a diffusion model that takes intermediate information as input and generates low-level continuous value crystal structures. GenMS additionally uses a graph neural network to predict properties (e.g., formation energy) from the generated crystal structures. During inference, GenMS leverages all three components to conduct a forward tree search over the space of possible structures. Experiments show that GenMS outperforms other alternatives of directly using language models to generate structures both in satisfying user request and in generating low-energy structures. We confirm that GenMS is able to generate common crystal structures such as double perovskites, or spinels, solely from natural language input, and hence can form the foundation for more complex structure generation in near future.

Using LLMs (Large Language Models) in conjunction with external documents has made RAG (Retrieval-Augmented Generation) an essential technology. Numerous techniques and modules for RAG are being researched, but their performance can vary across different datasets. Finding RAG modules that perform well on specific datasets is challenging. In this paper, we propose the AutoRAG framework, which automatically identifies suitable RAG modules for a given dataset. AutoRAG explores and approximates the optimal combination of RAG modules for the dataset. Additionally, we share the results of optimizing a dataset using AutoRAG. All experimental results and data are publicly available and can be accessed through our GitHub repository https://github.com/Marker-Inc-Korea/AutoRAG_ARAGOG_Paper .

Paper search is an important activity for researchers, typically involving using a query with description of a topic to find relevant papers. As research deepens, paper search requirements may become more flexible, sometimes involving specific details such as module configuration rather than being limited to coarse-grained topics. However, previous paper search systems are unable to meet these flexible-grained requirements, as these systems mainly collect paper abstracts to construct index of corpus, which lack detailed information to support retrieval by finer-grained queries. In this work, we propose PaperRegister, consisted of offline hierarchical indexing and online adaptive retrieval, transforming traditional abstract-based index into hierarchical index tree for paper search, thereby supporting queries at flexible granularity. Experiments on paper search tasks across a range of granularity demonstrate that PaperRegister achieves the state-of-the-art performance, and particularly excels in fine-grained scenarios, highlighting the good potential as an effective solution for flexible-grained paper search in real-world applications. Code for this work is in https://github.com/Li-Z-Q/PaperRegister.

We provide a literature review about Automatic Text Summarization (ATS) systems. We consider a citation-based approach. We start with some popular and well-known papers that we have in hand about each topic we want to cover and we have tracked the "backward citations" (papers that are cited by the set of papers we knew beforehand) and the "forward citations" (newer papers that cite the set of papers we knew beforehand). In order to organize the different methods, we present the diverse approaches to ATS guided by the mechanisms they use to generate a summary. Besides presenting the methods, we also present an extensive review of the datasets available for summarization tasks and the methods used to evaluate the quality of the summaries. Finally, we present an empirical exploration of these methods using the CNN Corpus dataset that provides golden summaries for extractive and abstractive methods.

Generating high-fidelity 3D content from text prompts remains a significant challenge in computer vision due to the limited size, diversity, and annotation depth of the existing datasets. To address this, we introduce MARVEL-40M+, an extensive dataset with 40 million text annotations for over 8.9 million 3D assets aggregated from seven major 3D datasets. Our contribution is a novel multi-stage annotation pipeline that integrates open-source pretrained multi-view VLMs and LLMs to automatically produce multi-level descriptions, ranging from detailed (150-200 words) to concise semantic tags (10-20 words). This structure supports both fine-grained 3D reconstruction and rapid prototyping. Furthermore, we incorporate human metadata from source datasets into our annotation pipeline to add domain-specific information in our annotation and reduce VLM hallucinations. Additionally, we develop MARVEL-FX3D, a two-stage text-to-3D pipeline. We fine-tune Stable Diffusion with our annotations and use a pretrained image-to-3D network to generate 3D textured meshes within 15s. Extensive evaluations show that MARVEL-40M+ significantly outperforms existing datasets in annotation quality and linguistic diversity, achieving win rates of 72.41% by GPT-4 and 73.40% by human evaluators.

In many scientific fields, large language models (LLMs) have revolutionized the way text and other modalities of data (e.g., molecules and proteins) are handled, achieving superior performance in various applications and augmenting the scientific discovery process. Nevertheless, previous surveys on scientific LLMs often concentrate on one or two fields or a single modality. In this paper, we aim to provide a more holistic view of the research landscape by unveiling cross-field and cross-modal connections between scientific LLMs regarding their architectures and pre-training techniques. To this end, we comprehensively survey over 260 scientific LLMs, discuss their commonalities and differences, as well as summarize pre-training datasets and evaluation tasks for each field and modality. Moreover, we investigate how LLMs have been deployed to benefit scientific discovery. Resources related to this survey are available at https://github.com/yuzhimanhua/Awesome-Scientific-Language-Models.

The scientific literature's exponential growth makes it increasingly challenging to navigate and synthesize knowledge across disciplines. Large language models (LLMs) are powerful tools for understanding scientific text, but they fail to capture detailed relationships across large bodies of work. Unstructured approaches, like retrieval augmented generation, can sift through such corpora to recall relevant facts; however, when millions of facts influence the answer, unstructured approaches become cost prohibitive. Structured representations offer a natural complement -- enabling systematic analysis across the whole corpus. Recent work enhances LLMs with unstructured or semistructured representations of scientific concepts; to complement this, we try extracting structured representations using LLMs. By combining LLMs' semantic understanding with a schema of scientific concepts, we prototype a system that answers precise questions about the literature as a whole. Our schema applies across scientific fields and we extract concepts from it using only 20 manually annotated abstracts. To demonstrate the system, we extract concepts from 30,000 papers on arXiv spanning astrophysics, fluid dynamics, and evolutionary biology. The resulting database highlights emerging trends and, by visualizing the knowledge graph, offers new ways to explore the ever-growing landscape of scientific knowledge. Demo: abby101/surveyor-0 on HF Spaces. Code: https://github.com/chiral-carbon/kg-for-science.

The reliability with Machine Learning (ML) techniques in novel materials discovery often depend on the quality of the dataset, in addition to the relevant features used in describing the material. In this regard, the current study presents and validates a newly processed materials dataset that can be utilized for benchmark ML analysis, as it relates to the prediction and classification of deterministic target properties. Originally, the dataset was extracted from the Open Quantum Materials Database (OQMD) and contains a robust 16,323 samples of ABX3 inorganic perovskite structures. The dataset is tabular in form and is preprocessed to include sixty-one generalized input features that broadly describes the physicochemical, stability/geometrical, and Density Functional Theory (DFT) target properties associated with the elemental ionic sites in a three-dimensional ABX3 polyhedral. For validation, four different ML models are employed to predict three distinctive target properties, namely: formation energy, energy band gap, and crystal system. On experimentation, the best accuracy measurements are reported at 0.013 eV/atom MAE, 0.216 eV MAE, and 85% F1, corresponding to the formation energy prediction, band gap prediction and crystal system multi-classification, respectively. Moreover, the realized results are compared with previous literature and as such, affirms the resourcefulness of the current dataset for future benchmark materials analysis via ML techniques. The preprocessed dataset and source codes are openly available to download from github.com/chenebuah/ML_abx3_dataset.

Objective: Data unavailability has been one of the biggest barriers in clinical natural language processing. This paper is aimed at providing a large-scale and publicly available patient note dataset, named PMC-Patients, with relevant articles and similar patients annotations. The ultimate goal of PMC-Patients is to facilitate the development of retrieval-based clinical decision support systems. Materials and Methods: To collect PMC-Patients, we extract patient notes from case reports in PubMed Central by recognizing certain section patterns. Patient-article relevance and patient-patient similarity are annotated by citation relationships in PubMed. In addition, we perform three tasks with PMC-Patients to demonstrate its utility in providing clinical decision support for a given patient, including (1) classifying whether another patient is similar, (2) retrieving similar patients in PMC-Patients, and (3) retrieving relevant articles in PubMed. Results: We collect and release PMC-Patients under the CC BY-NC-SA license, which becomes the largest publicly available patient note dataset so far. PMC-Patients contains 167k patient notes that are annotated with 3.1M relevant articles and 293k similar patients. Qualitative and quantitative analyses reveal the high quality and richness of our dataset. Experiments show that classifying the similarity of patient pairs is relatively easy, but it is hard to retrieve similar patients or relevant articles for a given patient from a large set of candidates. Conclusion: We present PMC-Patients, a large-scale dataset of patient notes with high quality, easy access, diverse conditions, and rich annotations. The proposed dataset can also serve as a hard benchmark for evaluating retrieval-based clinical decision support systems.

This paper presents the first publicly available version of the Carolina Corpus and discusses its future directions. Carolina is a large open corpus of Brazilian Portuguese texts under construction using web-as-corpus methodology enhanced with provenance, typology, versioning, and text integrality. The corpus aims at being used both as a reliable source for research in Linguistics and as an important resource for Computer Science research on language models, contributing towards removing Portuguese from the set of low-resource languages. Here we present the construction of the corpus methodology, comparing it with other existing methodologies, as well as the corpus current state: Carolina's first public version has 653,322,577 tokens, distributed over 7 broad types. Each text is annotated with several different metadata categories in its header, which we developed using TEI annotation standards. We also present ongoing derivative works and invite NLP researchers to contribute with their own.

The arXiv has collected 1.5 million pre-print articles over 28 years, hosting literature from scientific fields including Physics, Mathematics, and Computer Science. Each pre-print features text, figures, authors, citations, categories, and other metadata. These rich, multi-modal features, combined with the natural graph structure---created by citation, affiliation, and co-authorship---makes the arXiv an exciting candidate for benchmarking next-generation models. Here we take the first necessary steps toward this goal, by providing a pipeline which standardizes and simplifies access to the arXiv's publicly available data. We use this pipeline to extract and analyze a 6.7 million edge citation graph, with an 11 billion word corpus of full-text research articles. We present some baseline classification results, and motivate application of more exciting generative graph models.

Document layout analysis is a known problem to the documents research community and has been vastly explored yielding a multitude of solutions ranging from text mining, and recognition to graph-based representation, visual feature extraction, etc. However, most of the existing works have ignored the crucial fact regarding the scarcity of labeled data. With growing internet connectivity to personal life, an enormous amount of documents had been available in the public domain and thus making data annotation a tedious task. We address this challenge using self-supervision and unlike, the few existing self-supervised document segmentation approaches which use text mining and textual labels, we use a complete vision-based approach in pre-training without any ground-truth label or its derivative. Instead, we generate pseudo-layouts from the document images to pre-train an image encoder to learn the document object representation and localization in a self-supervised framework before fine-tuning it with an object detection model. We show that our pipeline sets a new benchmark in this context and performs at par with the existing methods and the supervised counterparts, if not outperforms. The code is made publicly available at: https://github.com/MaitySubhajit/SelfDocSeg

Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformation and failure in metals, like 316L stainless steel, is particularly important due to their wide use in manufacturing goods today. Two approaches, initially created for video games, were considered for the procedural generation of representative grain microstructures. The first is the Wave Function Collapse (WFC) algorithm, and the second is constraint propagation and probabilistic inference through Markov Junior, a free and open-source software. This study aimed to investigate these two algorithms' effectiveness in using reference electron backscatter diffraction (EBSD) maps and recreating a statistically similar one that could be used in further research. It utilized two stainless steel EBSD maps as references to test both algorithms. First, the WFC algorithm was too constricting and, thus, incapable of producing images that resembled EBSDs. The second, MarkovJunior, was much more effective in creating a Voronoi tessellation that could be used to create an EBSD map in Python. When comparing the results between the reference and the generated EBSD, we discovered that the orientation and volume fractions were extremely similar. With the study, it was concluded that MarkovJunior is an effective machine learning tool that can reproduce representative grain microstructures.

In this community review report, we discuss applications and techniques for fast machine learning (ML) in science -- the concept of integrating power ML methods into the real-time experimental data processing loop to accelerate scientific discovery. The material for the report builds on two workshops held by the Fast ML for Science community and covers three main areas: applications for fast ML across a number of scientific domains; techniques for training and implementing performant and resource-efficient ML algorithms; and computing architectures, platforms, and technologies for deploying these algorithms. We also present overlapping challenges across the multiple scientific domains where common solutions can be found. This community report is intended to give plenty of examples and inspiration for scientific discovery through integrated and accelerated ML solutions. This is followed by a high-level overview and organization of technical advances, including an abundance of pointers to source material, which can enable these breakthroughs.

Extracting who says what to whom is a crucial part in analyzing human communication in today's abundance of data such as online news articles. Yet, the lack of annotated data for this task in German news articles severely limits the quality and usability of possible systems. To remedy this, we present a new, freely available, creative-commons-licensed dataset for quotation attribution in German news articles based on WIKINEWS. The dataset provides curated, high-quality annotations across 1000 documents (250,000 tokens) in a fine-grained annotation schema enabling various downstream uses for the dataset. The annotations not only specify who said what but also how, in which context, to whom and define the type of quotation. We specify our annotation schema, describe the creation of the dataset and provide a quantitative analysis. Further, we describe suitable evaluation metrics, apply two existing systems for quotation attribution, discuss their results to evaluate the utility of our dataset and outline use cases of our dataset in downstream tasks.

The EXO-POPP project aims to establish a comprehensive database comprising 300,000 marriage records from Paris and its suburbs, spanning the years 1880 to 1940, which are preserved in over 130,000 scans of double pages. Each marriage record may encompass up to 118 distinct types of information that require extraction from plain text. In this paper, we introduce the M-POPP dataset, a subset of the M-POPP database with annotations for full-page text recognition and information extraction in both handwritten and printed documents, and which is now publicly available. We present a fully end-to-end architecture adapted from the DAN, designed to perform both handwritten text recognition and information extraction directly from page images without the need for explicit segmentation. We showcase the information extraction capabilities of this architecture by achieving a new state of the art for full-page Information Extraction on Esposalles and we use this architecture as a baseline for the M-POPP dataset. We also assess and compare how different encoding strategies for named entities in the text affect the performance of jointly recognizing handwritten text and extracting information, from full pages.

Most existing large-scale academic search engines are built to retrieve text-based information. However, there are no large-scale retrieval services for scientific figures and tables. One challenge for such services is understanding scientific figures' semantics, such as their types and purposes. A key obstacle is the need for datasets containing annotated scientific figures and tables, which can then be used for classification, question-answering, and auto-captioning. Here, we develop a pipeline that extracts figures and tables from the scientific literature and a deep-learning-based framework that classifies scientific figures using visual features. Using this pipeline, we built the first large-scale automatically annotated corpus, ACL-Fig, consisting of 112,052 scientific figures extracted from ~56K research papers in the ACL Anthology. The ACL-Fig-Pilot dataset contains 1,671 manually labeled scientific figures belonging to 19 categories. The dataset is accessible at https://huggingface.co/datasets/citeseerx/ACL-fig under a CC BY-NC license.

Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational bottlenecks. Steerable graph neural networks (GNNs) encode geometry with spherical harmonics, respecting atomic symmetries -- permutation, rotation, and translation -- for physically realistic predictions. Yet maintaining equivariance is difficult: activation functions must be modified, and each layer must handle multiple data types for different harmonic orders. We present Facet, a GNN architecture for efficient ML potentials, developed through systematic analysis of steerable GNNs. Our innovations include replacing expensive multi-layer perceptrons (MLPs) for interatomic distances with splines, which match performance while cutting computational and memory demands. We also introduce a general-purpose equivariant layer that mixes node information via spherical grid projection followed by standard MLPs -- faster than tensor products and more expressive than linear or gate layers. On the MPTrj dataset, Facet matches leading models with far fewer parameters and under 10% of their training compute. On a crystal relaxation task, it runs twice as fast as MACE models. We further show SevenNet-0's parameters can be reduced by over 25% with no accuracy loss. These techniques enable more than 10x faster training of large-scale foundation models for ML potentials, potentially reshaping computational materials discovery.

This paper presents NorNE, a manually annotated corpus of named entities which extends the annotation of the existing Norwegian Dependency Treebank. Comprising both of the official standards of written Norwegian (Bokm{\aa}l and Nynorsk), the corpus contains around 600,000 tokens and annotates a rich set of entity types including persons, organizations, locations, geo-political entities, products, and events, in addition to a class corresponding to nominals derived from names. We here present details on the annotation effort, guidelines, inter-annotator agreement and an experimental analysis of the corpus using a neural sequence labeling architecture.

We present Cephalo, a series of multimodal vision large language models (V-LLMs) designed for materials science applications, integrating visual and linguistic data for enhanced understanding and interaction within human-AI and multi-agent AI frameworks. A key innovation of Cephalo is its advanced dataset generation method, which employs a sophisticated algorithm to accurately detect and separate images and their corresponding textual descriptions from PDF documents, such as scientific papers. The method includes a careful refinement of image-text pairs through integrated vision and language processing, ensuring high-quality, contextually relevant, and well reasoned training data. Cephalo is trained on integrated image and text data extracted from thousands of scientific papers and science-focused Wikipedia pages demonstrates can interpret complex visual scenes, generate precise language descriptions, and answer queries about images effectively. The combination of a vision encoder with an autoregressive transformer supports complex natural language understanding in an integrated model, which can be coupled with other generative methods to create an image-to-text-to-image or image-to-text-to-3D pipeline. To explore the development of larger models from smaller ones, we merge sets of layers that originate from different pre-trained source models. This hybrid approach allows us to leverage the domain-specific expertise and general conversational capabilities to harness the strengths of multiple models. We examine the models in diverse use cases that incorporate biological materials, fracture and engineering analysis, protein biophysics, and bio-inspired design based on insect behavior. Generative applications include bio-inspired designs, including pollen-inspired architected materials, as well as the synthesis of bio-inspired material microstructures from a photograph of a solar eclipse.

The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for the discovery of new materials, which can target applications such as energy or electronic devices. However, most current methods for crystal structure prediction are computationally expensive, slowing the pace of innovation. Seeding structure prediction algorithms with quality generated candidates can overcome a major bottleneck. Here, we introduce CrystaLLM, a methodology for the versatile generation of crystal structures, based on the autoregressive large language modeling (LLM) of the Crystallographic Information File (CIF) format. Trained on millions of CIF files, CrystaLLM focuses on modeling crystal structures through text. CrystaLLM can produce plausible crystal structures for a wide range of inorganic compounds unseen in training, as demonstrated by ab initio simulations. The integration with predictors of formation energy permits the use of a Monte Carlo Tree Search algorithm to improve the generation of meaningful structures. Our approach challenges conventional representations of crystals, and demonstrates the potential of LLMs for learning effective 'world models' of crystal chemistry, which will lead to accelerated discovery and innovation in materials science.

We introduce SciVer, the first benchmark specifically designed to evaluate the ability of foundation models to verify claims within a multimodal scientific context. SciVer consists of 3,000 expert-annotated examples over 1,113 scientific papers, covering four subsets, each representing a common reasoning type in multimodal scientific claim verification. To enable fine-grained evaluation, each example includes expert-annotated supporting evidence. We assess the performance of 21 state-of-the-art multimodal foundation models, including o4-mini, Gemini-2.5-Flash, Llama-3.2-Vision, and Qwen2.5-VL. Our experiment reveals a substantial performance gap between these models and human experts on SciVer. Through an in-depth analysis of retrieval-augmented generation (RAG), and human-conducted error evaluations, we identify critical limitations in current open-source models, offering key insights to advance models' comprehension and reasoning in multimodal scientific literature tasks.

Multi-modal information retrieval (MMIR) is a rapidly evolving field, where significant progress, particularly in image-text pairing, has been made through advanced representation learning and cross-modality alignment research. However, current benchmarks for evaluating MMIR performance in image-text pairing within the scientific domain show a notable gap, where chart and table images described in scholarly language usually do not play a significant role. To bridge this gap, we develop a specialised scientific MMIR (SciMMIR) benchmark by leveraging open-access paper collections to extract data relevant to the scientific domain. This benchmark comprises 530K meticulously curated image-text pairs, extracted from figures and tables with detailed captions in scientific documents. We further annotate the image-text pairs with two-level subset-subcategory hierarchy annotations to facilitate a more comprehensive evaluation of the baselines. We conducted zero-shot and fine-tuning evaluations on prominent multi-modal image-captioning and visual language models, such as CLIP and BLIP. Our analysis offers critical insights for MMIR in the scientific domain, including the impact of pre-training and fine-tuning settings and the influence of the visual and textual encoders. All our data and checkpoints are publicly available at https://github.com/Wusiwei0410/SciMMIR.

Scientific paper retrieval, particularly framed as document-to-document retrieval, aims to identify relevant papers in response to a long-form query paper, rather than a short query string. Previous approaches to this task have focused on abstracts, embedding them into dense vectors as surrogates for full documents and calculating similarity across them, although abstracts provide only sparse and high-level summaries. To address this, we propose PRISM, a novel document-to-document retrieval method that introduces multiple, fine-grained representations for both the query and candidate papers. In particular, each query paper is decomposed into multiple aspect-specific views and individually embedded, which are then matched against candidate papers similarity segmented to consider their multifaceted dimensions. Moreover, we present SciFullBench, a novel benchmark in which the complete and segmented context of full papers for both queries and candidates is available. Then, experimental results show that PRISM improves performance by an average of 4.3% over existing retrieval baselines.

The Novelties corpus is a collection of novels (and parts of novels) annotated for Named Entity Recognition (NER) among other tasks. This document describes the guidelines applied during its annotation. It contains the instructions used by the annotators, as well as a number of examples retrieved from the annotated novels, and illustrating expressions that should be marked as entities as well as expressions that should not.

Accurately identifying the synthesis conditions of metal-organic frameworks (MOFs) is essential for guiding experimental design, yet remains challenging because relevant information in the literature is often scattered, inconsistent, and difficult to interpret. We present MOFh6, a large language model driven system that reads raw articles or crystal codes and converts them into standardized synthesis tables. It links related descriptions across paragraphs, unifies ligand abbreviations with full names, and outputs structured parameters ready for use. MOFh6 achieved 99% extraction accuracy, resolved 94.1% of abbreviation cases across five major publishers, and maintained a precision of 0.93 +/- 0.01. Processing a full text takes 9.6 s, locating synthesis descriptions 36 s, with 100 papers processed for USD 4.24. By replacing static database lookups with real-time extraction, MOFh6 reshapes MOF synthesis research, accelerating the conversion of literature knowledge into practical synthesis protocols and enabling scalable, data-driven materials discovery.

Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified communities and connectivities, and evaluated clustering coefficients and betweenness centrality of pivotal nodes, uncovering fascinating knowledge architectures. The graph has an inherently scale-free nature, is highly connected, and can be used for graph reasoning by taking advantage of transitive and isomorphic properties that reveal unprecedented interdisciplinary relationships that can be used to answer queries, identify gaps in knowledge, propose never-before-seen material designs, and predict material behaviors. We compute deep node embeddings for combinatorial node similarity ranking for use in a path sampling strategy links dissimilar concepts that have previously not been related. One comparison revealed structural parallels between biological materials and Beethoven's 9th Symphony, highlighting shared patterns of complexity through isomorphic mapping. In another example, the algorithm proposed a hierarchical mycelium-based composite based on integrating path sampling with principles extracted from Kandinsky's 'Composition VII' painting. The resulting material integrates an innovative set of concepts that include a balance of chaos/order, adjustable porosity, mechanical strength, and complex patterned chemical functionalization. We uncover other isomorphisms across science, technology and art, revealing a nuanced ontology of immanence that reveal a context-dependent heterarchical interplay of constituents. Graph-based generative AI achieves a far higher degree of novelty, explorative capacity, and technical detail, than conventional approaches and establishes a widely useful framework for innovation by revealing hidden connections.

Multimodal Large Language Models (MLLMs) excel in vision--language tasks by pre-training solely on coarse-grained concept annotations (e.g., image captions). We hypothesize that integrating fine-grained concept annotations (e.g., object labels and object regions) will further improve performance, as both data granularities complement each other in terms of breadth and depth in concept representation. We introduce a new dataset featuring Multimodal Multi-Grained Concept annotations (MMGiC) for MLLMs. In constructing MMGiC, we explore the impact of different data recipes on multimodal comprehension and generation. Our analyses reveal that multi-grained concept annotations integrate and complement each other, under our structured template and a general MLLM framework. We clearly explore and demonstrate the potential of MMGiC to help MLLMs better locate and learn concepts, aligning vision and language at multiple granularities. We further validate our hypothesis by investigating the fair comparison and effective collaboration between MMGiC and image--caption data on 12 multimodal comprehension and generation benchmarks, e.g., their appropriate combination achieve 3.95% and 2.34% absolute improvements over image--caption data alone on POPE and SEED-Bench. Code, data and models will be available at https://github.com/LooperXX/MMGiC.

The integration of molecule and language has garnered increasing attention in molecular science. Recent advancements in Language Models (LMs) have demonstrated potential for the comprehensive modeling of molecule and language. However, existing works exhibit notable limitations. Most existing works overlook the modeling of 3D information, which is crucial for understanding molecular structures and also functions. While some attempts have been made to leverage external structure encoding modules to inject the 3D molecular information into LMs, there exist obvious difficulties that hinder the integration of molecular structure and language text, such as modality alignment and separate tuning. To bridge this gap, we propose 3D-MolT5, a unified framework designed to model both 1D molecular sequence and 3D molecular structure. The key innovation lies in our methodology for mapping fine-grained 3D substructure representations (based on 3D molecular fingerprints) to a specialized 3D token vocabulary for 3D-MolT5. This 3D structure token vocabulary enables the seamless combination of 1D sequence and 3D structure representations in a tokenized format, allowing 3D-MolT5 to encode molecular sequence (SELFIES), molecular structure, and text sequences within a unified architecture. Alongside, we further introduce 1D and 3D joint pre-training to enhance the model's comprehension of these diverse modalities in a joint representation space and better generalize to various tasks for our foundation model. Through instruction tuning on multiple downstream datasets, our proposed 3D-MolT5 shows superior performance than existing methods in molecular property prediction, molecule captioning, and text-based molecule generation tasks. Our code will be available on GitHub soon.

Metadata extraction is essential for cataloging and preserving datasets, enabling effective research discovery and reproducibility, especially given the current exponential growth in scientific research. While Masader (Alyafeai et al.,2021) laid the groundwork for extracting a wide range of metadata attributes from Arabic NLP datasets' scholarly articles, it relies heavily on manual annotation. In this paper, we present MOLE, a framework that leverages Large Language Models (LLMs) to automatically extract metadata attributes from scientific papers covering datasets of languages other than Arabic. Our schema-driven methodology processes entire documents across multiple input formats and incorporates robust validation mechanisms for consistent output. Additionally, we introduce a new benchmark to evaluate the research progress on this task. Through systematic analysis of context length, few-shot learning, and web browsing integration, we demonstrate that modern LLMs show promising results in automating this task, highlighting the need for further future work improvements to ensure consistent and reliable performance. We release the code: https://github.com/IVUL-KAUST/MOLE and dataset: https://huggingface.co/datasets/IVUL-KAUST/MOLE for the research community.

This paper explores the use of open generative Large Language Models (LLMs) for annotation tasks in the social sciences. The study highlights the challenges associated with proprietary models, such as limited reproducibility and privacy concerns, and advocates for the adoption of open (source) models that can be operated on independent devices. Two examples of annotation tasks, sentiment analysis in tweets and identification of leisure activities in childhood aspirational essays are provided. The study evaluates the performance of different prompting strategies and models (neural-chat-7b-v3-2, Starling-LM-7B-alpha, openchat_3.5, zephyr-7b-alpha and zephyr-7b-beta). The results indicate the need for careful validation and tailored prompt engineering. The study highlights the advantages of open models for data privacy and reproducibility.

We describe a dataset developed for Named Entity Recognition in German federal court decisions. It consists of approx. 67,000 sentences with over 2 million tokens. The resource contains 54,000 manually annotated entities, mapped to 19 fine-grained semantic classes: person, judge, lawyer, country, city, street, landscape, organization, company, institution, court, brand, law, ordinance, European legal norm, regulation, contract, court decision, and legal literature. The legal documents were, furthermore, automatically annotated with more than 35,000 TimeML-based time expressions. The dataset, which is available under a CC-BY 4.0 license in the CoNNL-2002 format, was developed for training an NER service for German legal documents in the EU project Lynx.

We introduce Biomed-Enriched, a biomedical text dataset constructed from PubMed via a two-stage annotation process. In the first stage, a large language model annotates 400K paragraphs from PubMed scientific articles, assigning scores for their type (review, study, clinical case, other), domain (clinical, biomedical, other), and educational quality. The educational quality score (rated 1 to 5) estimates how useful a paragraph is for college-level learning. These annotations are then used to fine-tune a small language model, which propagates the labels across the full PMC-OA corpus. The resulting metadata allows us to extract refined subsets, including 2M clinical case paragraphs with over 450K high-quality ones from articles with commercial-use licenses, and to construct several variants via quality filtering and domain upsampling. Clinical text is typically difficult to access due to privacy constraints, as hospital records cannot be publicly shared. Hence, our dataset provides an alternative large-scale, openly available collection of clinical cases from PubMed, making it a valuable resource for biomedical and clinical NLP. Preliminary continual-pretraining experiments with OLMo2 suggest these curated subsets enable targeted improvements, with clinical upsampling boosting performance by ~5% on MMLU ProfMed and educational quality filtering improving MedQA and MedMCQA by ~1%. Combinations of these techniques led to faster convergence, reaching same performance with a third of training tokens, indicating potential for more efficient and effective biomedical pretraining strategies.

Despite the growing adoption of large language models (LLMs) in academic workflows, their capabilities remain limited when it comes to supporting high-quality scientific writing. Most existing systems are designed for general-purpose scientific text generation and fail to meet the sophisticated demands of research communication beyond surface-level polishing, such as conceptual coherence across sections. Furthermore, academic writing is inherently iterative and revision-driven, a process not well supported by direct prompting-based paradigms. To address these scenarios, we propose a human-AI collaboration framework for academic paper revision. We first introduce a comprehensive dataset of 7,040 research papers from top-tier venues annotated with over 140,000 instruction-response pairs that reflect realistic, section-level scientific revisions. Building on the dataset, we develop XtraGPT, the first suite of open-source LLMs, designed to provide context-aware, instruction-guided writing assistance, ranging from 1.5B to 14B parameters. Extensive experiments validate that XtraGPT significantly outperforms same-scale baselines and approaches the quality of proprietary systems. Both automated preference assessments and human evaluations confirm the effectiveness of our models in improving scientific drafts.

Foundation Models (FMs) have demonstrated unprecedented capabilities including zero-shot learning, high fidelity data synthesis, and out of domain generalization. However, as we show in this paper, FMs still have poor out-of-the-box performance on expert tasks (e.g. retrieval of car manuals technical illustrations from language queries), data for which is either unseen or belonging to a long-tail part of the data distribution of the huge datasets used for FM pre-training. This underlines the necessity to explicitly evaluate and finetune FMs on such expert tasks, arguably ones that appear the most in practical real-world applications. In this paper, we propose a first of its kind FETA benchmark built around the task of teaching FMs to understand technical documentation, via learning to match their graphical illustrations to corresponding language descriptions. Our FETA benchmark focuses on text-to-image and image-to-text retrieval in public car manuals and sales catalogue brochures. FETA is equipped with a procedure for completely automatic annotation extraction (code would be released upon acceptance), allowing easy extension of FETA to more documentation types and application domains in the future. Our automatic annotation leads to an automated performance metric shown to be consistent with metrics computed on human-curated annotations (also released). We provide multiple baselines and analysis of popular FMs on FETA leading to several interesting findings that we believe would be very valuable to the FM community, paving the way towards real-world application of FMs for practical expert tasks currently 'overlooked' by standard benchmarks focusing on common objects.

The Novelties corpus is a collection of novels (and parts of novels) annotated for Alias Resolution, among other tasks. This document describes the guidelines applied during the annotation process. It contains the instructions used by the annotators, as well as a number of examples retrieved from the annotated novels, and illustrating how canonical names should be defined, and which names should be considered as referring to the same entity.

The development of vision-language models (VLMs) is driven by large-scale and diverse multimodal datasets. However, progress toward generalist biomedical VLMs is limited by the lack of annotated, publicly accessible datasets across biology and medicine. Existing efforts are restricted to narrow domains, missing the full diversity of biomedical knowledge encoded in scientific literature. To address this gap, we introduce BIOMEDICA, a scalable, open-source framework to extract, annotate, and serialize the entirety of the PubMed Central Open Access subset into an easy-to-use, publicly accessible dataset.Our framework produces a comprehensive archive with over 24 million unique image-text pairs from over 6 million articles. Metadata and expert-guided annotations are also provided. We demonstrate the utility and accessibility of our resource by releasing BMCA-CLIP, a suite of CLIP-style models continuously pre-trained on the BIOMEDICA dataset via streaming, eliminating the need to download 27 TB of data locally.On average, our models achieve state-of-the-art performance across 40 tasks - spanning pathology, radiology, ophthalmology, dermatology, surgery, molecular biology, parasitology, and cell biology - excelling in zero-shot classification with a 6.56% average improvement (as high as 29.8% and 17.5% in dermatology and ophthalmology, respectively), and stronger image-text retrieval, all while using 10x less compute. To foster reproducibility and collaboration, we release our codebase and dataset for the broader research community.

Extracting structured information from unstructured text is crucial for modeling real-world processes, but traditional schema mining relies on semi-structured data, limiting scalability. This paper introduces schema-miner, a novel tool that combines large language models with human feedback to automate and refine schema extraction. Through an iterative workflow, it organizes properties from text, incorporates expert input, and integrates domain-specific ontologies for semantic depth. Applied to materials science--specifically atomic layer deposition--schema-miner demonstrates that expert-guided LLMs generate semantically rich schemas suitable for diverse real-world applications.

Citations in scientific papers not only help us trace the intellectual lineage but also are a useful indicator of the scientific significance of the work. Citation intents prove beneficial as they specify the role of the citation in a given context. In this paper, we present CitePrompt, a framework which uses the hitherto unexplored approach of prompt-based learning for citation intent classification. We argue that with the proper choice of the pretrained language model, the prompt template, and the prompt verbalizer, we can not only get results that are better than or comparable to those obtained with the state-of-the-art methods but also do it with much less exterior information about the scientific document. We report state-of-the-art results on the ACL-ARC dataset, and also show significant improvement on the SciCite dataset over all baseline models except one. As suitably large labelled datasets for citation intent classification can be quite hard to find, in a first, we propose the conversion of this task to the few-shot and zero-shot settings. For the ACL-ARC dataset, we report a 53.86% F1 score for the zero-shot setting, which improves to 63.61% and 66.99% for the 5-shot and 10-shot settings, respectively.

Scientific article summarization is challenging: large, annotated corpora are not available, and the summary should ideally include the article's impacts on research community. This paper provides novel solutions to these two challenges. We 1) develop and release the first large-scale manually-annotated corpus for scientific papers (on computational linguistics) by enabling faster annotation, and 2) propose summarization methods that integrate the authors' original highlights (abstract) and the article's actual impacts on the community (citations), to create comprehensive, hybrid summaries. We conduct experiments to demonstrate the efficacy of our corpus in training data-driven models for scientific paper summarization and the advantage of our hybrid summaries over abstracts and traditional citation-based summaries. Our large annotated corpus and hybrid methods provide a new framework for scientific paper summarization research.

We propose a Transformer-based approach for information extraction from digitized handwritten documents. Our approach combines, in a single model, the different steps that were so far performed by separate models: feature extraction, handwriting recognition and named entity recognition. We compare this integrated approach with traditional two-stage methods that perform handwriting recognition before named entity recognition, and present results at different levels: line, paragraph, and page. Our experiments show that attention-based models are especially interesting when applied on full pages, as they do not require any prior segmentation step. Finally, we show that they are able to learn from key-value annotations: a list of important words with their corresponding named entities. We compare our models to state-of-the-art methods on three public databases (IAM, ESPOSALLES, and POPP) and outperform previous performances on all three datasets.

The NLP pipeline has evolved dramatically in the last few years. The first step in the pipeline is to find suitable annotated datasets to evaluate the tasks we are trying to solve. Unfortunately, most of the published datasets lack metadata annotations that describe their attributes. Not to mention, the absence of a public catalogue that indexes all the publicly available datasets related to specific regions or languages. When we consider low-resource dialectical languages, for example, this issue becomes more prominent. In this paper we create Masader, the largest public catalogue for Arabic NLP datasets, which consists of 200 datasets annotated with 25 attributes. Furthermore, We develop a metadata annotation strategy that could be extended to other languages. We also make remarks and highlight some issues about the current status of Arabic NLP datasets and suggest recommendations to address them.

Textual domain is a crucial property within the Natural Language Processing (NLP) community due to its effects on downstream model performance. The concept itself is, however, loosely defined and, in practice, refers to any non-typological property, such as genre, topic, medium or style of a document. We investigate the core notion of domains via human proficiency in identifying related intrinsic textual properties, specifically the concepts of genre (communicative purpose) and topic (subject matter). We publish our annotations in *TGeGUM*: A collection of 9.1k sentences from the GUM dataset (Zeldes, 2017) with single sentence and larger context (i.e., prose) annotations for one of 11 genres (source type), and its topic/subtopic as per the Dewey Decimal library classification system (Dewey, 1979), consisting of 10/100 hierarchical topics of increased granularity. Each instance is annotated by three annotators, for a total of 32.7k annotations, allowing us to examine the level of human disagreement and the relative difficulty of each annotation task. With a Fleiss' kappa of at most 0.53 on the sentence level and 0.66 at the prose level, it is evident that despite the ubiquity of domains in NLP, there is little human consensus on how to define them. By training classifiers to perform the same task, we find that this uncertainty also extends to NLP models.

Learning specific hands-on skills such as cooking, car maintenance, and home repairs increasingly happens via instructional videos. The user experience with such videos is known to be improved by meta-information such as time-stamped annotations for the main steps involved. Generating such annotations automatically is challenging, and we describe here two relevant contributions. First, we construct and release a new dense video captioning dataset, Video Timeline Tags (ViTT), featuring a variety of instructional videos together with time-stamped annotations. Second, we explore several multimodal sequence-to-sequence pretraining strategies that leverage large unsupervised datasets of videos and caption-like texts. We pretrain and subsequently finetune dense video captioning models using both YouCook2 and ViTT. We show that such models generalize well and are robust over a wide variety of instructional videos.

This paper explores the usage of multimodal image-to-text models to enhance text-based item retrieval. We propose utilizing pre-trained image captioning and tagging models, such as instructBLIP and CLIP, to generate text-based product descriptions which are combined with existing text descriptions. Our work is particularly impactful for smaller eCommerce businesses who are unable to maintain the high-quality text descriptions necessary to effectively perform item retrieval for search and recommendation use cases. We evaluate the searchability of ground-truth text, image-generated text, and combinations of both texts on several subsets of Amazon's publicly available ESCI dataset. The results demonstrate the dual capability of our proposed models to enhance the retrieval of existing text and generate highly-searchable standalone descriptions.

This paper presents the development of a specialized chatbot for materials science, leveraging the Llama-2 language model, and continuing pre-training on the expansive research articles in the materials science domain from the S2ORC dataset. The methodology involves an initial pretraining phase on over one million domain-specific papers, followed by an instruction-tuning process to refine the chatbot's capabilities. The chatbot is designed to assist researchers, educators, and students by providing instant, context-aware responses to queries in the field of materials science. We make the four trained checkpoints (7B, 13B, with or without chat ability) freely available to the research community at https://github.com/Xianjun-Yang/Quokka.

Prototyping complex computer-aided design (CAD) models in modern softwares can be very time-consuming. This is due to the lack of intelligent systems that can quickly generate simpler intermediate parts. We propose Text2CAD, the first AI framework for generating text-to-parametric CAD models using designer-friendly instructions for all skill levels. Furthermore, we introduce a data annotation pipeline for generating text prompts based on natural language instructions for the DeepCAD dataset using Mistral and LLaVA-NeXT. The dataset contains sim170K models and sim660K text annotations, from abstract CAD descriptions (e.g., generate two concentric cylinders) to detailed specifications (e.g., draw two circles with center (x,y) and radius r_{1}, r_{2}, and extrude along the normal by d...). Within the Text2CAD framework, we propose an end-to-end transformer-based auto-regressive network to generate parametric CAD models from input texts. We evaluate the performance of our model through a mixture of metrics, including visual quality, parametric precision, and geometrical accuracy. Our proposed framework shows great potential in AI-aided design applications. Our source code and annotations will be publicly available.

Multi-modal document retrieval is designed to identify and retrieve various forms of multi-modal content, such as figures, tables, charts, and layout information from extensive documents. Despite its significance, there is a notable lack of a robust benchmark to effectively evaluate the performance of systems in multi-modal document retrieval. To address this gap, this work introduces a new benchmark, named as MMDocIR, encompassing two distinct tasks: page-level and layout-level retrieval. The former focuses on localizing the most relevant pages within a long document, while the latter targets the detection of specific layouts, offering a more fine-grained granularity than whole-page analysis. A layout can refer to a variety of elements such as textual paragraphs, equations, figures, tables, or charts. The MMDocIR benchmark comprises a rich dataset featuring expertly annotated labels for 1,685 questions and bootstrapped labels for 173,843 questions, making it a pivotal resource for advancing multi-modal document retrieval for both training and evaluation. Through rigorous experiments, we reveal that (i) visual retrievers significantly outperform their text counterparts, (ii) MMDocIR train set can effectively benefit the training process of multi-modal document retrieval and (iii) text retrievers leveraging on VLM-text perform much better than those using OCR-text. These findings underscores the potential advantages of integrating visual elements for multi-modal document retrieval.

This paper presents the formal release of MedMentions, a new manually annotated resource for the recognition of biomedical concepts. What distinguishes MedMentions from other annotated biomedical corpora is its size (over 4,000 abstracts and over 350,000 linked mentions), as well as the size of the concept ontology (over 3 million concepts from UMLS 2017) and its broad coverage of biomedical disciplines. In addition to the full corpus, a sub-corpus of MedMentions is also presented, comprising annotations for a subset of UMLS 2017 targeted towards document retrieval. To encourage research in Biomedical Named Entity Recognition and Linking, data splits for training and testing are included in the release, and a baseline model and its metrics for entity linking are also described.

This paper presents teaching materials, particularly assignments and ideas for classroom activities, from a new course on large language models (LLMs) taught at Charles University. The assignments include experiments with LLM inference for weather report generation and machine translation. The classroom activities include class quizzes, focused research on downstream tasks and datasets, and an interactive "best paper" session aimed at reading and comprehension of research papers.

In this paper we address issues with image retrieval benchmarking on standard and popular Oxford 5k and Paris 6k datasets. In particular, annotation errors, the size of the dataset, and the level of challenge are addressed: new annotation for both datasets is created with an extra attention to the reliability of the ground truth. Three new protocols of varying difficulty are introduced. The protocols allow fair comparison between different methods, including those using a dataset pre-processing stage. For each dataset, 15 new challenging queries are introduced. Finally, a new set of 1M hard, semi-automatically cleaned distractors is selected. An extensive comparison of the state-of-the-art methods is performed on the new benchmark. Different types of methods are evaluated, ranging from local-feature-based to modern CNN based methods. The best results are achieved by taking the best of the two worlds. Most importantly, image retrieval appears far from being solved.

Domain-specific named entity recognition (NER) on Computer Science (CS) scholarly articles is an information extraction task that is arguably more challenging for the various annotation aims that can beset the task and has been less studied than NER in the general domain. Given that significant progress has been made on NER, we believe that scholarly domain-specific NER will receive increasing attention in the years to come. Currently, progress on CS NER -- the focus of this work -- is hampered in part by its recency and the lack of a standardized annotation aim for scientific entities/terms. This work proposes a standardized task by defining a set of seven contribution-centric scholarly entities for CS NER viz., research problem, solution, resource, language, tool, method, and dataset. Following which, its main contributions are: combines existing CS NER resources that maintain their annotation focus on the set or subset of contribution-centric scholarly entities we consider; further, noting the need for big data to train neural NER models, this work additionally supplies thousands of contribution-centric entity annotations from article titles and abstracts, thus releasing a cumulative large novel resource for CS NER; and, finally, trains a sequence labeling CS NER model inspired after state-of-the-art neural architectures from the general domain NER task. Throughout the work, several practical considerations are made which can be useful to information technology designers of the digital libraries.

Multimodal Large Language Models (MLLMs) have advanced in integrating diverse modalities but frequently suffer from hallucination. A promising solution to mitigate this issue is to generate text with citations, providing a transparent chain for verification. However, existing work primarily focuses on generating citations for text-only content, overlooking the challenges and opportunities of multimodal contexts. To address this gap, we introduce MCiteBench, the first benchmark designed to evaluate and analyze the multimodal citation text generation ability of MLLMs. Our benchmark comprises data derived from academic papers and review-rebuttal interactions, featuring diverse information sources and multimodal content. We comprehensively evaluate models from multiple dimensions, including citation quality, source reliability, and answer accuracy. Through extensive experiments, we observe that MLLMs struggle with multimodal citation text generation. We also conduct deep analyses of models' performance, revealing that the bottleneck lies in attributing the correct sources rather than understanding the multimodal content.

These notes are loosely based on lectures given at the CERN Winter School on Supergravity, Strings and Gauge theories, February 2009 and at the IPM String School in Tehran, April 2009. I have focused on a few concrete topics and also on addressing questions that have arisen repeatedly. Background condensed matter physics material is included as motivation and easy reference for the high energy physics community. The discussion of holographic techniques progresses from equilibrium, to transport and to superconductivity.

Recent advancements in Retrieval-Augmented Generation (RAG) have shown remarkable performance in enhancing response accuracy and relevance by integrating external knowledge into generative models. However, existing RAG methods primarily focus on providing text-only answers, even in multimodal retrieval-augmented generation scenarios. In this work, we introduce the Multimodal Retrieval-Augmented Multimodal Generation (MRAMG) task, which aims to generate answers that combine both text and images, fully leveraging the multimodal data within a corpus. Despite the importance of this task, there is a notable absence of a comprehensive benchmark to effectively evaluate MRAMG performance. To bridge this gap, we introduce the MRAMG-Bench, a carefully curated, human-annotated dataset comprising 4,346 documents, 14,190 images, and 4,800 QA pairs, sourced from three categories: Web Data, Academic Papers, and Lifestyle. The dataset incorporates diverse difficulty levels and complex multi-image scenarios, providing a robust foundation for evaluating multimodal generation tasks. To facilitate rigorous evaluation, our MRAMG-Bench incorporates a comprehensive suite of both statistical and LLM-based metrics, enabling a thorough analysis of the performance of popular generative models in the MRAMG task. Besides, we propose an efficient multimodal answer generation framework that leverages both LLMs and MLLMs to generate multimodal responses. Our datasets are available at: https://huggingface.co/MRAMG.

Small molecules are essential to drug discovery, and graph-language models hold promise for learning molecular properties and functions from text. However, existing molecule-text datasets are limited in scale and informativeness, restricting the training of generalizable multimodal models. We present MolTextNet, a dataset of 2.5 million high-quality molecule-text pairs designed to overcome these limitations. To construct it, we propose a synthetic text generation pipeline that integrates structural features, computed properties, bioactivity data, and synthetic complexity. Using GPT-4o-mini, we create structured descriptions for 2.5 million molecules from ChEMBL35, with text over 10 times longer than prior datasets. MolTextNet supports diverse downstream tasks, including property prediction and structure retrieval. Pretraining CLIP-style models with Graph Neural Networks and ModernBERT on MolTextNet yields improved performance, highlighting its potential for advancing foundational multimodal modeling in molecular science. Our dataset is available at https://huggingface.co/datasets/liuganghuggingface/moltextnet.

Visual contents, such as illustrations and images, play a big role in product manual understanding. Existing Product Manual Question Answering (PMQA) datasets tend to ignore visual contents and only retain textual parts. In this work, to emphasize the importance of multimodal contents, we propose a Multimodal Product Manual Question Answering (MPMQA) task. For each question, MPMQA requires the model not only to process multimodal contents but also to provide multimodal answers. To support MPMQA, a large-scale dataset PM209 is constructed with human annotations, which contains 209 product manuals from 27 well-known consumer electronic brands. Human annotations include 6 types of semantic regions for manual contents and 22,021 pairs of question and answer. Especially, each answer consists of a textual sentence and related visual regions from manuals. Taking into account the length of product manuals and the fact that a question is always related to a small number of pages, MPMQA can be naturally split into two subtasks: retrieving most related pages and then generating multimodal answers. We further propose a unified model that can perform these two subtasks all together and achieve comparable performance with multiple task-specific models. The PM209 dataset is available at https://github.com/AIM3-RUC/MPMQA.

We present DreamPoster, a Text-to-Image generation framework that intelligently synthesizes high-quality posters from user-provided images and text prompts while maintaining content fidelity and supporting flexible resolution and layout outputs. Specifically, DreamPoster is built upon our T2I model, Seedream3.0 to uniformly process different poster generating types. For dataset construction, we propose a systematic data annotation pipeline that precisely annotates textual content and typographic hierarchy information within poster images, while employing comprehensive methodologies to construct paired datasets comprising source materials (e.g., raw graphics/text) and their corresponding final poster outputs. Additionally, we implement a progressive training strategy that enables the model to hierarchically acquire multi-task generation capabilities while maintaining high-quality generation. Evaluations on our testing benchmarks demonstrate DreamPoster's superiority over existing methods, achieving a high usability rate of 88.55\%, compared to GPT-4o (47.56\%) and SeedEdit3.0 (25.96\%). DreamPoster will be online in Jimeng and other Bytedance Apps.

Besides the COVID-19 pandemic and political upheaval in the US, 2020 was also the year in which neural volume rendering exploded onto the scene, triggered by the impressive NeRF paper by Mildenhall et al. (2020). Both of us have tried to capture this excitement, Frank on a blog post (Dellaert, 2020) and Yen-Chen in a Github collection (Yen-Chen, 2020). This note is an annotated bibliography of the relevant papers, and we posted the associated bibtex file on the repository.

There has been a surge of interest in harnessing the reasoning capabilities of Large Language Models (LLMs) to accelerate scientific discovery. While existing approaches rely on grounding the discovery process within the relevant literature, effectiveness varies significantly with the quality and nature of the retrieved literature. We address the challenge of retrieving prior work whose concepts can inspire solutions for a given research problem, a task we define as Methodology Inspiration Retrieval (MIR). We construct a novel dataset tailored for training and evaluating retrievers on MIR, and establish baselines. To address MIR, we build the Methodology Adjacency Graph (MAG); capturing methodological lineage through citation relationships. We leverage MAG to embed an "intuitive prior" into dense retrievers for identifying patterns of methodological inspiration beyond superficial semantic similarity. This achieves significant gains of +5.4 in Recall@3 and +7.8 in Mean Average Precision (mAP) over strong baselines. Further, we adapt LLM-based re-ranking strategies to MIR, yielding additional improvements of +4.5 in Recall@3 and +4.8 in mAP. Through extensive ablation studies and qualitative analyses, we exhibit the promise of MIR in enhancing automated scientific discovery and outline avenues for advancing inspiration-driven retrieval.

We present our submission to the Task 5 of SemEval-2025 that aims to aid librarians in assigning subject tags to the library records by producing a list of likely relevant tags for a given document. We frame the task as an information retrieval problem, where the document content is used to retrieve subject tags from a large subject taxonomy. We leverage two types of encoder models to build a two-stage information retrieval system -- a bi-encoder for coarse-grained candidate extraction at the first stage, and a cross-encoder for fine-grained re-ranking at the second stage. This approach proved effective, demonstrating significant improvements in recall compared to single-stage methods and showing competitive results according to qualitative evaluation.

Publishing open-source academic video recordings is an emergent and prevalent approach to sharing knowledge online. Such videos carry rich multimodal information including speech, the facial and body movements of the speakers, as well as the texts and pictures in the slides and possibly even the papers. Although multiple academic video datasets have been constructed and released, few of them support both multimodal content recognition and understanding tasks, which is partially due to the lack of high-quality human annotations. In this paper, we propose a novel multimodal, multigenre, and multipurpose audio-visual academic lecture dataset (M^3AV), which has almost 367 hours of videos from five sources covering computer science, mathematics, and medical and biology topics. With high-quality human annotations of the spoken and written words, in particular high-valued name entities, the dataset can be used for multiple audio-visual recognition and understanding tasks. Evaluations performed on contextual speech recognition, speech synthesis, and slide and script generation tasks demonstrate that the diversity of M^3AV makes it a challenging dataset.

Recent developments in data acquisition technology allow us to collect 3D texture meshes quickly. Those can help us understand and analyse the urban environment, and as a consequence are useful for several applications like spatial analysis and urban planning. Semantic segmentation of texture meshes through deep learning methods can enhance this understanding, but it requires a lot of labelled data. The contributions of this work are threefold: (1) a new benchmark dataset of semantic urban meshes, (2) a novel semi-automatic annotation framework, and (3) an annotation tool for 3D meshes. In particular, our dataset covers about 4 km2 in Helsinki (Finland), with six classes, and we estimate that we save about 600 hours of labelling work using our annotation framework, which includes initial segmentation and interactive refinement. We also compare the performance of several state-of-theart 3D semantic segmentation methods on the new benchmark dataset. Other researchers can use our results to train their networks: the dataset is publicly available, and the annotation tool is released as open-source.

We present ACL OCL, a scholarly corpus derived from the ACL Anthology to assist Open scientific research in the Computational Linguistics domain. Integrating and enhancing the previous versions of the ACL Anthology, the ACL OCL contributes metadata, PDF files, citation graphs and additional structured full texts with sections, figures, and links to a large knowledge resource (Semantic Scholar). The ACL OCL spans seven decades, containing 73K papers, alongside 210K figures. We spotlight how ACL OCL applies to observe trends in computational linguistics. By detecting paper topics with a supervised neural model, we note that interest in "Syntax: Tagging, Chunking and Parsing" is waning and "Natural Language Generation" is resurging. Our dataset is available from HuggingFace (https://huggingface.co/datasets/WINGNUS/ACL-OCL).

We present the "Annotation and Benchmarking on Understanding and Transparency of Machine Learning Lifecycles" (ABOUT ML) project as an initiative to operationalize ML transparency and work towards a standard ML documentation practice. We make the case for the project's relevance and effectiveness in consolidating disparate efforts across a variety of stakeholders, as well as bringing in the perspectives of currently missing voices that will be valuable in shaping future conversations. We describe the details of the initiative and the gaps we hope this project will help address.

Procedural materials, represented as functional node graphs, are ubiquitous in computer graphics for photorealistic material appearance design. They allow users to perform intuitive and precise editing to achieve desired visual appearances. However, creating a procedural material given an input image requires professional knowledge and significant effort. In this work, we leverage the ability to convert procedural materials into standard Python programs and fine-tune a large pre-trained vision-language model (VLM) to generate such programs from input images. To enable effective fine-tuning, we also contribute an open-source procedural material dataset and propose to perform program-level augmentation by prompting another pre-trained large language model (LLM). Through extensive evaluation, we show that our method outperforms previous methods on both synthetic and real-world examples.

Evaluating production-level retrieval systems at scale is a crucial yet challenging task due to the limited availability of a large pool of well-trained human annotators. Large Language Models (LLMs) have the potential to address this scaling issue and offer a viable alternative to humans for the bulk of annotation tasks. In this paper, we propose a framework for assessing the product search engines in a large-scale e-commerce setting, leveraging Multimodal LLMs for (i) generating tailored annotation guidelines for individual queries, and (ii) conducting the subsequent annotation task. Our method, validated through deployment on a large e-commerce platform, demonstrates comparable quality to human annotations, significantly reduces time and cost, facilitates rapid problem discovery, and provides an effective solution for production-level quality control at scale.

We present MobIE, a German-language dataset, which is human-annotated with 20 coarse- and fine-grained entity types and entity linking information for geographically linkable entities. The dataset consists of 3,232 social media texts and traffic reports with 91K tokens, and contains 20.5K annotated entities, 13.1K of which are linked to a knowledge base. A subset of the dataset is human-annotated with seven mobility-related, n-ary relation types, while the remaining documents are annotated using a weakly-supervised labeling approach implemented with the Snorkel framework. To the best of our knowledge, this is the first German-language dataset that combines annotations for NER, EL and RE, and thus can be used for joint and multi-task learning of these fundamental information extraction tasks. We make MobIE public at https://github.com/dfki-nlp/mobie.

End-to-end task-oriented dialogue (EToD) can directly generate responses in an end-to-end fashion without modular training, which attracts escalating popularity. The advancement of deep neural networks, especially the successful use of large pre-trained models, has further led to significant progress in EToD research in recent years. In this paper, we present a thorough review and provide a unified perspective to summarize existing approaches as well as recent trends to advance the development of EToD research. The contributions of this paper can be summarized: (1) \textit{First survey}: to our knowledge, we take the first step to present a thorough survey of this research field; (2) \textit{New taxonomy}: we first introduce a unified perspective for EToD, including (i) Modularly EToD and (ii) Fully EToD; (3) \textit{New Frontiers}: we discuss some potential frontier areas as well as the corresponding challenges, hoping to spur breakthrough research in EToD field; (4) \textit{Abundant resources}: we build a public websiteWe collect the related papers, baseline projects, and leaderboards for the community at \url{https://etods.net/.}, where EToD researchers could directly access the recent progress. We hope this work can serve as a thorough reference for the EToD research community.

We introduce a corpus of 7,032 sentences rated by human annotators for formality, informativeness, and implicature on a 1-7 scale. The corpus was annotated using Amazon Mechanical Turk. Reliability in the obtained judgments was examined by comparing mean ratings across two MTurk experiments, and correlation with pilot annotations (on sentence formality) conducted in a more controlled setting. Despite the subjectivity and inherent difficulty of the annotation task, correlations between mean ratings were quite encouraging, especially on formality and informativeness. We further explored correlation between the three linguistic variables, genre-wise variation of ratings and correlations within genres, compatibility with automatic stylistic scoring, and sentential make-up of a document in terms of style. To date, our corpus is the largest sentence-level annotated corpus released for formality, informativeness, and implicature.

Language-molecule models have emerged as an exciting direction for molecular discovery and understanding. However, training these models is challenging due to the scarcity of molecule-language pair datasets. At this point, datasets have been released which are 1) small and scraped from existing databases, 2) large but noisy and constructed by performing entity linking on the scientific literature, and 3) built by converting property prediction datasets to natural language using templates. In this document, we detail the L+M-24 dataset, which has been created for the Language + Molecules Workshop shared task at ACL 2024. In particular, L+M-24 is designed to focus on three key benefits of natural language in molecule design: compositionality, functionality, and abstraction.

We present a systematic investigation of Multi-modal Retrieval Augmented Multi-modal Generation (M^2RAG), a novel task that enables foundation models to process multi-modal web content and generate multi-modal responses, which exhibits better information density and readability. Despite its potential impact, M^2RAG remains understudied, lacking comprehensive analysis and high-quality data resources. To address this gap, we establish a comprehensive benchmark through a rigorous data curation pipeline, and employ text-modal metrics and multi-modal metrics based on foundation models for evaluation. We further propose several strategies for foundation models to process M^2RAG effectively and construct a training set by filtering high-quality samples using designed metrics. Our extensive experiments demonstrate the reliability of our proposed metrics, a landscape of model performance within our designed strategies, and show that our fine-tuned 7B-8B models outperform the state-of-the-art GPT-4o model. Additionally, we perform fine-grained analyses across diverse domains and validate the effectiveness of our designs in data curation pipeline. All resources, including codes, datasets, and model weights, will be publicly released.

Since the advent of various pre-trained large language models, extracting structured knowledge from scientific text has experienced a revolutionary change compared with traditional machine learning or natural language processing techniques. Despite these advances, accessible automated tools that allow users to construct, validate, and visualise datasets from scientific literature extraction remain scarce. We therefore developed ComProScanner, an autonomous multi-agent platform that facilitates the extraction, validation, classification, and visualisation of machine-readable chemical compositions and properties, integrated with synthesis data from journal articles for comprehensive database creation. We evaluated our framework using 100 journal articles against 10 different LLMs, including both open-source and proprietary models, to extract highly complex compositions associated with ceramic piezoelectric materials and corresponding piezoelectric strain coefficients (d33), motivated by the lack of a large dataset for such materials. DeepSeek-V3-0324 outperformed all models with a significant overall accuracy of 0.82. This framework provides a simple, user-friendly, readily-usable package for extracting highly complex experimental data buried in the literature to build machine learning or deep learning datasets.

News headline generation is a crucial task in increasing productivity for both the readers and producers of news. This task can easily be aided by automated News headline-generation models. However, the presence of irrelevant headlines in scraped news articles results in sub-optimal performance of generation models. We propose that relevance-based headline classification can greatly aid the task of generating relevant headlines. Relevance-based headline classification involves categorizing news headlines based on their relevance to the corresponding news articles. While this task is well-established in English, it remains under-explored in low-resource languages like Telugu due to a lack of annotated data. To address this gap, we present TeClass, the first-ever human-annotated Telugu news headline classification dataset, containing 78,534 annotations across 26,178 article-headline pairs. We experiment with various baseline models and provide a comprehensive analysis of their results. We further demonstrate the impact of this work by fine-tuning various headline generation models using TeClass dataset. The headlines generated by the models fine-tuned on highly relevant article-headline pairs, showed about a 5 point increment in the ROUGE-L scores. To encourage future research, the annotated dataset as well as the annotation guidelines will be made publicly available.

Despite progress in perceptual tasks such as image classification, computers still perform poorly on cognitive tasks such as image description and question answering. Cognition is core to tasks that involve not just recognizing, but reasoning about our visual world. However, models used to tackle the rich content in images for cognitive tasks are still being trained using the same datasets designed for perceptual tasks. To achieve success at cognitive tasks, models need to understand the interactions and relationships between objects in an image. When asked "What vehicle is the person riding?", computers will need to identify the objects in an image as well as the relationships riding(man, carriage) and pulling(horse, carriage) in order to answer correctly that "the person is riding a horse-drawn carriage". In this paper, we present the Visual Genome dataset to enable the modeling of such relationships. We collect dense annotations of objects, attributes, and relationships within each image to learn these models. Specifically, our dataset contains over 100K images where each image has an average of 21 objects, 18 attributes, and 18 pairwise relationships between objects. We canonicalize the objects, attributes, relationships, and noun phrases in region descriptions and questions answer pairs to WordNet synsets. Together, these annotations represent the densest and largest dataset of image descriptions, objects, attributes, relationships, and question answers.

Recent research interest in the learning-based processing of garments, from virtual fitting to generation and reconstruction, stumbles on a scarcity of high-quality public data in the domain. We contribute to resolving this need by presenting the first large-scale synthetic dataset of 3D made-to-measure garments with sewing patterns, as well as its generation pipeline. GarmentCodeData contains 115,000 data points that cover a variety of designs in many common garment categories: tops, shirts, dresses, jumpsuits, skirts, pants, etc., fitted to a variety of body shapes sampled from a custom statistical body model based on CAESAR, as well as a standard reference body shape, applying three different textile materials. To enable the creation of datasets of such complexity, we introduce a set of algorithms for automatically taking tailor's measures on sampled body shapes, sampling strategies for sewing pattern design, and propose an automatic, open-source 3D garment draping pipeline based on a fast XPBD simulator, while contributing several solutions for collision resolution and drape correctness to enable scalability. Project Page: https://igl.ethz.ch/projects/GarmentCodeData/

In recent decades, chemistry publications and patents have increased rapidly. A significant portion of key information is embedded in molecular structure figures, complicating large-scale literature searches and limiting the application of large language models in fields such as biology, chemistry, and pharmaceuticals. The automatic extraction of precise chemical structures is of critical importance. However, the presence of numerous Markush structures in real-world documents, along with variations in molecular image quality, drawing styles, and noise, significantly limits the performance of existing optical chemical structure recognition (OCSR) methods. We present MolParser, a novel end-to-end OCSR method that efficiently and accurately recognizes chemical structures from real-world documents, including difficult Markush structure. We use a extended SMILES encoding rule to annotate our training dataset. Under this rule, we build MolParser-7M, the largest annotated molecular image dataset to our knowledge. While utilizing a large amount of synthetic data, we employed active learning methods to incorporate substantial in-the-wild data, specifically samples cropped from real patents and scientific literature, into the training process. We trained an end-to-end molecular image captioning model, MolParser, using a curriculum learning approach. MolParser significantly outperforms classical and learning-based methods across most scenarios, with potential for broader downstream applications. The dataset is publicly available.

Text logo design heavily relies on the creativity and expertise of professional designers, in which arranging element layouts is one of the most important procedures. However, few attention has been paid to this specific task which needs to take precise textural details and user constraints into consideration, but only on the broader tasks such as document/poster layout generation. In this paper, we propose a VLM-based framework that generates content-aware text logo layouts by integrating multi-modal inputs with user constraints, supporting a more flexible and stable layout design in real-world applications. We introduce two model techniques to reduce the computation for processing multiple glyph images simultaneously, while does not face performance degradation. To support instruction-tuning of out model, we construct two extensive text logo datasets, which are 5x more larger than the existing public dataset. Except for the geometric annotations (e.g. text masks and character recognition), we also compliment with comprehensive layout descriptions in natural language format, for more effective training to have reasoning ability when dealing with complex layouts and custom user constraints. Experimental studies demonstrate the effectiveness of our proposed model and datasets, when comparing with previous methods in various benchmarks to evaluate geometric aesthetics and human preferences. The code and datasets will be publicly available.

We present SemEval-2025 Task 5: LLMs4Subjects, a shared task on automated subject tagging for scientific and technical records in English and German using the GND taxonomy. Participants developed LLM-based systems to recommend top-k subjects, evaluated through quantitative metrics (precision, recall, F1-score) and qualitative assessments by subject specialists. Results highlight the effectiveness of LLM ensembles, synthetic data generation, and multilingual processing, offering insights into applying LLMs for digital library classification.

Multimodal Large Language Models (MLLMs) have shown promise in a broad range of vision-language tasks with their strong reasoning and generalization capabilities. However, they heavily depend on high-quality data in the Supervised Fine-Tuning (SFT) phase. The existing approaches aim to curate high-quality data via GPT-4V, but they are not scalable due to the commercial nature of GPT-4V and the simplicity of the prompts used to instruct the model. To this end, we devised the FullAnno system, which is a data engine that can generate large-scale, high-quality, and fine-grained image annotations consisting of the category and position of objects, region descriptions, text information, as well as image dense captions. This engine is characterized by its cascade annotation process, which involves multiple expert models and employs rich prompts to instruct LLMs in generating dense image captions. We re-annotated the COCO and Visual Genome datasets using our FullAnno system, tripling the number of object annotations and increasing the length of the original image captions by a factor of 15. Experiments show that the regenerated annotation can significantly enhance the capabilities of LLaVA-v1.5 on several benchmarks. The re-annotated data are available at: https://arcana-project-page.github.io

Comics, as a medium, uniquely combine text and images in styles often distinct from real-world visuals. For the past three decades, computational research on comics has evolved from basic object detection to more sophisticated tasks. However, the field faces persistent challenges such as small datasets, inconsistent annotations, inaccessible model weights, and results that cannot be directly compared due to varying train/test splits and metrics. To address these issues, we aim to standardize annotations across datasets, introduce a variety of comic styles into the datasets, and establish benchmark results with clear, replicable settings. Our proposed Comics Datasets Framework standardizes dataset annotations into a common format and addresses the overrepresentation of manga by introducing Comics100, a curated collection of 100 books from the Digital Comics Museum, annotated for detection in our uniform format. We have benchmarked a variety of detection architectures using the Comics Datasets Framework. All related code, model weights, and detailed evaluation processes are available at https://github.com/emanuelevivoli/cdf, ensuring transparency and facilitating replication. This initiative is a significant advancement towards improving object detection in comics, laying the groundwork for more complex computational tasks dependent on precise object recognition.

With the growing availability of data within various scientific domains, generative models hold enormous potential to accelerate scientific discovery. They harness powerful representations learned from datasets to speed up the formulation of novel hypotheses with the potential to impact material discovery broadly. We present the Generative Toolkit for Scientific Discovery (GT4SD). This extensible open-source library enables scientists, developers, and researchers to train and use state-of-the-art generative models to accelerate scientific discovery focused on material design.

Manual digitization of bibliographic metadata is time consuming and labor intensive, especially for historical and real-world archives with highly variable formatting across documents. Despite advances in machine learning, the absence of dedicated datasets for metadata extraction hinders automation. To address this gap, we introduce BiblioPage, a dataset of scanned title pages annotated with structured bibliographic metadata. The dataset consists of approximately 2,000 monograph title pages collected from 14 Czech libraries, spanning a wide range of publication periods, typographic styles, and layout structures. Each title page is annotated with 16 bibliographic attributes, including title, contributors, and publication metadata, along with precise positional information in the form of bounding boxes. To extract structured information from this dataset, we valuated object detection models such as YOLO and DETR combined with transformer-based OCR, achieving a maximum mAP of 52 and an F1 score of 59. Additionally, we assess the performance of various visual large language models, including LlamA 3.2-Vision and GPT-4o, with the best model reaching an F1 score of 67. BiblioPage serves as a real-world benchmark for bibliographic metadata extraction, contributing to document understanding, document question answering, and document information extraction. Dataset and evaluation scripts are availible at: https://github.com/DCGM/biblio-dataset

Retrieval-Augmented Generation (RAG) systems are increasingly vital for navigating the ever-expanding body of scientific literature, particularly in high-stakes domains such as chemistry. Despite the promise of RAG, foundational design choices -- such as how documents are segmented and represented -- remain underexplored in domain-specific contexts. This study presents the first large-scale, systematic evaluation of chunking strategies and embedding models tailored to chemistry-focused RAG systems. We investigate 25 chunking configurations across five method families and evaluate 48 embedding models on three chemistry-specific benchmarks, including the newly introduced QuestChemRetrieval dataset. Our results reveal that recursive token-based chunking (specifically R100-0) consistently outperforms other approaches, offering strong performance with minimal resource overhead. We also find that retrieval-optimized embeddings -- such as Nomic and Intfloat E5 variants -- substantially outperform domain-specialized models like SciBERT. By releasing our datasets, evaluation framework, and empirical benchmarks, we provide actionable guidelines for building effective and efficient chemistry-aware RAG systems.

News articles are driven by the informational sources journalists use in reporting. Modeling when, how and why sources get used together in stories can help us better understand the information we consume and even help journalists with the task of producing it. In this work, we take steps toward this goal by constructing the largest and widest-ranging annotated dataset, to date, of informational sources used in news writing. We show that our dataset can be used to train high-performing models for information detection and source attribution. We further introduce a novel task, source prediction, to study the compositionality of sources in news articles. We show good performance on this task, which we argue is an important proof for narrative science exploring the internal structure of news articles and aiding in planning-based language generation, and an important step towards a source-recommendation system to aid journalists.

Passage ranking involves two stages: passage retrieval and passage re-ranking, which are important and challenging topics for both academics and industries in the area of Information Retrieval (IR). However, the commonly-used datasets for passage ranking usually focus on the English language. For non-English scenarios, such as Chinese, the existing datasets are limited in terms of data scale, fine-grained relevance annotation and false negative issues. To address this problem, we introduce T2Ranking, a large-scale Chinese benchmark for passage ranking. T2Ranking comprises more than 300K queries and over 2M unique passages from real-world search engines. Expert annotators are recruited to provide 4-level graded relevance scores (fine-grained) for query-passage pairs instead of binary relevance judgments (coarse-grained). To ease the false negative issues, more passages with higher diversities are considered when performing relevance annotations, especially in the test set, to ensure a more accurate evaluation. Apart from the textual query and passage data, other auxiliary resources are also provided, such as query types and XML files of documents which passages are generated from, to facilitate further studies. To evaluate the dataset, commonly used ranking models are implemented and tested on T2Ranking as baselines. The experimental results show that T2Ranking is challenging and there is still scope for improvement. The full data and all codes are available at https://github.com/THUIR/T2Ranking/

Scientific information extraction (SciIE) is critical for converting unstructured knowledge from scholarly articles into structured data (entities and relations). Several datasets have been proposed for training and validating SciIE models. However, due to the high complexity and cost of annotating scientific texts, those datasets restrict their annotations to specific parts of paper, such as abstracts, resulting in the loss of diverse entity mentions and relations in context. In this paper, we release a new entity and relation extraction dataset for entities related to datasets, methods, and tasks in scientific articles. Our dataset contains 106 manually annotated full-text scientific publications with over 24k entities and 12k relations. To capture the intricate use and interactions among entities in full texts, our dataset contains a fine-grained tag set for relations. Additionally, we provide an out-of-distribution test set to offer a more realistic evaluation. We conduct comprehensive experiments, including state-of-the-art supervised models and our proposed LLM-based baselines, and highlight the challenges presented by our dataset, encouraging the development of innovative models to further the field of SciIE.