Daily Papers

Large language models (LLMs) are increasingly considered as tutoring aids in science education. Yet their readiness for unsupervised use in undergraduate instruction remains uncertain, as reliable teaching requires more than fluent recall: it demands consistent, principle-grounded reasoning. Thermodynamics, with its compact laws and subtle distinctions between state and path functions, reversibility, and entropy, provides an ideal testbed for evaluating such capabilities. Here we present UTQA, a 50-item undergraduate thermodynamics question answering benchmark, covering ideal-gas processes, reversibility, and diagram interpretation. No leading 2025-era model exceeded our 95\% competence threshold: the best LLMs achieved 82\% accuracy, with text-only items performing better than image reasoning tasks, which often fell to chance levels. Prompt phrasing and syntactic complexity showed modest to little correlation with performance. The gap concentrates in finite-rate/irreversible scenarios and in binding visual features to thermodynamic meaning, indicating that current LLMs are not yet suitable for unsupervised tutoring in this domain.

In this work, we embark on the thermodynamic investigation concerning a family of primary charged black holes within the context of shift and parity symmetric Beyond Horndeski gravity. Employing the Euclidean approach, we derive the functional expression for the free energy and derive the first thermodynamic law, offering a methodology to address the challenge of extracting the thermal quantities in shift-symmetric scalar tensor theories characterized by linear time dependence in the scalar field. Following the formal analysis, we provide some illustrative examples focusing on the thermal evaporation of these fascinating objects.

We consider classes of translationally invariant black hole solutions whose equations of state closely resemble that of QCD at zero chemical potential. We use these backgrounds to compute the ratio zeta/s of bulk viscosity to entropy density. For a class of black holes that exhibits a first order transition, we observe a sharp rise in zeta/s near T_c. For constructions that exhibit a smooth cross-over, like QCD does, the rise in zeta/s is more modest. We conjecture that divergences in zeta/s for black hole horizons are related to extrema of the entropy density as a function of temperature.

Protein design with desirable properties has been a significant challenge for many decades. Generative artificial intelligence is a promising approach and has achieved great success in various protein generation tasks. Notably, diffusion models stand out for their robust mathematical foundations and impressive generative capabilities, offering unique advantages in certain applications such as protein design. In this review, we first give the definition and characteristics of diffusion models and then focus on two strategies: Denoising Diffusion Probabilistic Models and Score-based Generative Models, where DDPM is the discrete form of SGM. Furthermore, we discuss their applications in protein design, peptide generation, drug discovery, and protein-ligand interaction. Finally, we outline the future perspectives of diffusion models to advance autonomous protein design and engineering. The E(3) group consists of all rotations, reflections, and translations in three-dimensions. The equivariance on the E(3) group can keep the physical stability of the frame of each amino acid as much as possible, and we reflect on how to keep the diffusion model E(3) equivariant for protein generation.

We use the AdS/CFT correspondence to study the thermodynamics of massive N=2 supersymmetric hypermultiplets coupled to N=4 supersymmetric SU(Nc) Yang-Mills theory in the limits of large Nc and large 't Hooft coupling. In particular, we study the theory at finite baryon number density. At zero temperature, we present an exact expression for the hypermultiplets' leading-order contribution to the free energy, and in the supergravity description we clarify which D-brane configuration is appropriate for any given value of the chemical potential. We find a second-order phase transition when the chemical potential equals the mass. At finite temperature, we present an exact expression for the hypermultiplets' leading-order contribution to the free energy at zero mass.

We investigate thermodynamics of static and spherically symmetric black holes (BHs) in the Horndeski theories. Because of the presence of the higher-derivative interactions and the nonminimal derivative couplings of the scalar field, the standard Wald entropy formula may not be directly applicable. Hence, following the original formulation by Iyer and Wald, we obtain the differentials of the BH entropy and the total mass of the system in the Horndeski theories, which lead to the first-law of thermodynamics via the conservation of the Hamiltonian. Our formulation covers the case of the static and spherically symmetric BH solutions with the static scalar field and those with the linearly time-dependent scalar field in the shift-symmetric Horndeski theories. We then apply our results to explicit BH solutions in the Horndeski theories. In the case of the conventional scalar-tensor theories and the Einstein-scalar-Gauss-Bonnet theories, we recover the BH entropy obtained by the Wald entropy formula. In the shift-symmetric theories, in the case of the BH solutions with the static scalar field we show that the BH entropy follows the ordinary area law even in the presence of the nontrivial profile of the scalar field. On the other hand, in the case of the BH solutions where the scalar field linearly depends on time, i.e., the stealth Schwarzschild and Schwarzschild-(anti-) de Sitter solutions, the BH entropy also depends on the profile of the scalar field. By use of the entropy, we find that there exists some range of the parameters in which Schwarzschild-(AdS) BH with non-trivial scalar field is thermodynamically stable than Schwarzschild-(AdS) BH without scalar field in general relativity.

All current formulations of thermodynamics invoke some form of coarse-graining or ensembles as the supposed link between their own laws and the microscopic laws of motion. They deal only with ensemble-averages, expectation values, macroscopic limits, infinite heat baths, etc., not with the details of physical variables of individual microscopic systems. They are consistent with the laws of motion for finite systems only in certain approximations, which improve with increasing scale, given various assumptions about initial conditions which are neither specified precisely nor even thought to hold exactly in nature. Here I propose a new formulation of the zeroth, first and second laws, improving upon the axiomatic approach to thermodynamics (Carath\'eodory, 1909; Lieb & Yngvason, 1999), via the principles of the recently proposed constructor theory. Specifically, I provide a non-approximative, scale-independent formulation of 'adiabatic accessibility'; this in turn provides a non-approximative, scale-independent distinction between work and heat and reveals an unexpected connection between information theory and the first law of thermodynamics (not just the second). It also achieves the long-sought unification of the axiomatic approach with Kelvin's.

From a viewpoint of stochastic thermodynamics, we derive equations that describe the collective dynamics near the order-disorder transition in the globally coupled XY model and near the synchronization-desynchronization transition in the Kuramoto model. A new way of thinking is to interpret the deterministic time evolution of a macroscopic variable as an external operation to a thermodynamic system. We then find that the irreversible work determines the equation for the collective dynamics. When analyzing the Kuramoto model, we employ a generalized concept of irreversible work which originates from a non-equilibrium identity associated with steady state thermodynamics.

A central problem in machine learning involves modeling complex data-sets using highly flexible families of probability distributions in which learning, sampling, inference, and evaluation are still analytically or computationally tractable. Here, we develop an approach that simultaneously achieves both flexibility and tractability. The essential idea, inspired by non-equilibrium statistical physics, is to systematically and slowly destroy structure in a data distribution through an iterative forward diffusion process. We then learn a reverse diffusion process that restores structure in data, yielding a highly flexible and tractable generative model of the data. This approach allows us to rapidly learn, sample from, and evaluate probabilities in deep generative models with thousands of layers or time steps, as well as to compute conditional and posterior probabilities under the learned model. We additionally release an open source reference implementation of the algorithm.

This topical review article gives an overview of the interplay between quantum information theory and thermodynamics of quantum systems. We focus on several trending topics including the foundations of statistical mechanics, resource theories, entanglement in thermodynamic settings, fluctuation theorems and thermal machines. This is not a comprehensive review of the diverse field of quantum thermodynamics; rather, it is a convenient entry point for the thermo-curious information theorist. Furthermore this review should facilitate the unification and understanding of different interdisciplinary approaches emerging in research groups around the world.

The transition from the superconducting to the normal state in a magnetic field was considered as a irreversible thermodynamic process before 1933 because of Joule heating. But all physicists became to consider this transition as reversible after 1933 because of the obvious contradiction of the Meissner effect with the second law of thermodynamics if this transition is considered as a irreversible process. This radical change of the opinion contradicted logic since the dissipation of the kinetic energy of the surface screening current into Joule heat in the normal state cannot depend on how this current appeared in the superconducting state. The inconsistency of the conventional theory of superconductivity, created in the framework of the equilibrium thermodynamics, with Joule heating, on which Jorge Hirsch draws reader's attention, is a consequence of this history. In order to avoid contradiction with the second law of thermodynamics, physicists postulated in the thirties of the last century that the surface screening current is damped without the generation of Joule heat. This postulate contradicts not only logic and the conventional theory of superconductivity but also experimental results.

In this paper I apply newly-proposed information-theoretic principles to thermodynamic work extraction. I show that if it is possible to extract work deterministically from a physical system prepared in any one of a set of states, then those states must be distinguishable from one another. This result is formulated independently of scale and of particular dynamical laws; it also provides a novel connection between thermodynamics and information theory, established via the law of conservation of energy (rather than the second law of thermodynamics). Albeit compatible with these conclusions, existing thermodynamics approaches cannot provide a result of such generality, because they are scale-dependent (relying on ensembles or coarse-graining) or tied to particular dynamical laws. This paper thus provides a broader foundation for thermodynamics, with implications for the theory of von Neumann's universal constructor

We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and the neural network potential is optimized to match the corresponding equilibrium potential at every intermediate time-step. Once the interpolating potentials and samples are well-aligned, the free-energy difference can be estimated using (neural) thermodynamic integration. To target molecular systems, we simultaneously couple Lennard-Jones and electrostatic interactions and model the rigid-body rotation of molecules. We report accurate results for several benchmark systems: a Lennard-Jones particle in a Lennard-Jones fluid, as well as the insertion of both water and methane solutes in a water solvent at atomistic resolution using a simple three-body neural-network potential.

Accurate thermochemical data with sub-chemical accuracy (i.e., within pm1 kcal mol^{-1} from sufficiently accurate experimental or theoretical reference data) is essential for the development and improvement of computational chemistry methods. Challenging thermochemical properties such as heats of formation and total atomization energies (TAEs) are of particular interest because they rigorously test the ability of computational chemistry methods to accurately describe complex chemical transformations involving multiple bond rearrangements. Yet, existing thermochemical datasets that confidently reach this level of accuracy are limited in either size or scope. Datasets with highly accurate reference values include a small number of data points, and larger datasets provide less accurate data or only cover a narrow portion of the chemical space. The existing datasets are therefore insufficient for developing data-driven methods with predictive accuracy over a large chemical space. The Microsoft Research Accurate Chemistry Collection (MSR-ACC) will address this challenge. Here, it offers the MSR-ACC/TAE25 dataset of 76,879 total atomization energies obtained at the CCSD(T)/CBS level via the W1-F12 thermochemical protocol. The dataset is constructed to exhaustively cover chemical space for all elements up to argon by enumerating and sampling chemical graphs, thus avoiding bias towards any particular subspace of the chemical space (such as drug-like, organic, or experimentally observed molecules). With this first dataset in MSR-ACC, we enable data-driven approaches for developing predictive computational chemistry methods with unprecedented accuracy and scope.

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer architectures, we demonstrate a flexible framework to capture complex chemical structures. First trained on the QM9 dataset and a series of quantum mechanical properties (e.g. homo, lumo, free energy, heat capacity, etc.), we then generalize the model to study and design key properties of deep eutectic solvents. In addition to separate forward and inverse models, we also report an integrated fully prompt-based multi-task generative pretrained transformer model that solves multiple forward, inverse design, and prediction tasks, flexibly and within one model. We show that the multi-task generative model has the overall best performance and allows for flexible integration of multiple objectives, within one model, and for distinct chemistries, suggesting that synergies emerge during training of this large language model. Trained jointly in tasks related to the QM9 dataset and deep eutectic solvents (DESs), the model can predict various quantum mechanical properties and critical properties to achieve deep eutectic solvent behavior. Several novel combinations of DESs are proposed based on this framework.

Boltzmann generators approach the sampling problem in many-body physics by combining a normalizing flow and a statistical reweighting method to generate samples in thermodynamic equilibrium. The equilibrium distribution is usually defined by an energy function and a thermodynamic state. Here we propose temperature-steerable flows (TSF) which are able to generate a family of probability densities parametrized by a choosable temperature parameter. TSFs can be embedded in generalized ensemble sampling frameworks to sample a physical system across multiple thermodynamic states.

We study charged dilaton black branes in AdS_4. Our system involves a dilaton phi coupled to a Maxwell field F_{munu} with dilaton-dependent gauge coupling, {1over g^2} = f^2(phi). First, we find the solutions for extremal and near extremal branes through a combination of analytical and numerical techniques. The near horizon geometries in the simplest cases, where f(phi) = e^{alphaphi}, are Lifshitz-like, with a dynamical exponent z determined by alpha. The black hole thermodynamics varies in an interesting way with alpha, but in all cases the entropy is vanishing and the specific heat is positive for the near extremal solutions. We then compute conductivity in these backgrounds. We find that somewhat surprisingly, the AC conductivity vanishes like omega^2 at T=0 independent of alpha. We also explore the charged black brane physics of several other classes of gauge-coupling functions f(phi). In addition to possible applications in AdS/CMT, the extremal black branes are of interest from the point of view of the attractor mechanism. The near horizon geometries for these branes are universal, independent of the asymptotic values of the moduli, and describe generic classes of endpoints for attractor flows which are different from AdS_2times R^2.

Heat pumps are essential for decarbonizing residential heating but consume substantial electrical energy, impacting operational costs and grid demand. Many systems run inefficiently due to planning flaws, operational faults, or misconfigurations. While optimizing performance requires skilled professionals, labor shortages hinder large-scale interventions. However, digital tools and improved data availability create new service opportunities for energy efficiency, predictive maintenance, and demand-side management. To support research and practical solutions, we present an open-source dataset of electricity consumption from 1,408 households with heat pumps and smart electricity meters in the canton of Zurich, Switzerland, recorded at 15-minute and daily resolutions between 2018-11-03 and 2024-03-21. The dataset includes household metadata, weather data from 8 stations, and ground truth data from 410 field visit protocols collected by energy consultants during system optimizations. Additionally, the dataset includes a Python-based data loader to facilitate seamless data processing and exploration.

We develop a deep variational free energy framework to compute the equation of state of hydrogen in the warm dense matter region. This method parameterizes the variational density matrix of hydrogen nuclei and electrons at finite temperature using three deep generative models: a normalizing flow model that represents the Boltzmann distribution of the classical nuclei, an autoregressive transformer that models the distribution of electrons in excited states, and a permutational equivariant flow model that constructs backflow coordinates for electrons in Hartree-Fock orbitals. By jointly optimizing the three neural networks to minimize the variational free energy, we obtain the equation of state and related thermodynamic properties of dense hydrogen. We compare our results with other theoretical and experimental results on the deuterium Hugoniot curve, aiming to resolve existing discrepancies. The calculated results provide a valuable benchmark for deuterium in the warm dense matter region.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

We consider holography for d-dimensional scale invariant but non-Lorentz invariant field theories, which do not admit the full Schrodinger symmetry group. We find new realizations of the corresponding (d+1)-dimensional gravity duals, engineered with a variety of matter Lagrangians, and their finite temperature generalizations. The thermodynamic properties of the finite temperature backgrounds are precisely those expected for anisotropic, scale invariant field theories. The brane and string theory realizations of such backgrounds are briefly discussed, along with their holographic interpretation in terms of marginal but non Lorentz invariant deformations of conformal field theories. We initiate discussion of holographic renormalization in these backgrounds, and note that such systematic renormalization is necessary to obtain the correct behavior of correlation functions.

Precise determination of thermodynamic parameters in ultracold Bose gases remains challenging due to the destructive nature of conventional measurement techniques and inherent experimental uncertainties. We demonstrate an artificial intelligence approach for rapid, non-destructive estimation of the chemical potential and temperature from single-shot, in situ imaged density profiles of finite-temperature Bose gases. Our convolutional neural network is trained exclusively on quasi-2D `pancake' condensates in harmonic trap configurations. It achieves parameter extraction within fractions of a second. The model also demonstrates zero-shot generalisation across both trap geometry and thermalisation dynamics, successfully estimating thermodynamic parameters for toroidally trapped condensates with errors of only a few nanokelvin despite no prior exposure to such geometries during training, and maintaining predictive accuracy during dynamic thermalisation processes after a relatively brief evolution without explicit training on non-equilibrium states. These results suggest that supervised learning can overcome traditional limitations in ultracold atom thermometry, with extension to broader geometric configurations, temperature ranges, and additional parameters potentially enabling comprehensive real-time analysis of quantum gas experiments. Such capabilities could significantly streamline experimental workflows whilst improving measurement precision across a range of quantum fluid systems.

Recent theoretical and practical research has focused on multi-component High Entropy Alloys (HEAs), which have superior mechanical and functional properties than standard alloys based on a single major element, thereby establishing a new field. A multi-component HEA contains five or more primary elements at concentrations ranging from 5 to 35 atomic percent. We examined the microstructure and mechanical properties of TiVCoNiMn2 HEA. The mixing enthalpy and other thermodynamic parameters were determined using Meidma's model. TiVCoNiMn2 exhibits a mixing enthalpy of -15.6 kJ/mol and an atomic radius mismatch of approximately 10.03%. HEA is derived from both hydride and non-hydride-producing elements. This could be a useful hydrogen storage material. The hydrogen absorption/desorption capabilities of these HEAs are promising.

In this study, we utilize the minimal geometric deformation technique of gravitational decoupling to extend the regular Bardeen black hole, leading to the derivation of new black hole solutions within the framework of Rastall theory. By decoupling the field equations associated with an extended matter source into two subsystems, we address the first subsystem using the metric components of the regular Bardeen black hole. The second subsystem, incorporating the effects of the additional source, is solved through a constraint imposed by a linear equation of state. By linearly combining the solutions of these subsystems, we obtain two extended models. We then explore the distinct physical properties of these models for specific values of the Rastall and decoupling parameters. Our investigations encompass effective thermodynamic variables such as density and anisotropic pressure, asymptotic flatness, energy conditions, and thermodynamic properties including Hawking temperature, entropy, and specific heat. The results reveal that both models violate asymptotic flatness of the resulting spacetimes. The violation of energy conditions indicate the presence of exotic matter, for both models. Nonetheless, the energy density, radial pressure, as well as the Hawking temperature exhibit acceptable behavior, while the specific heat and Hessian matrix suggest thermodynamic stability.

In this study, we examine the frequency and physical drivers of transformations from cool-core (CC) to non-cool-core (NCC) clusters, and vice versa, in a sample of 352 massive galaxy clusters (M_vir = 10^14-15.3 M_sun) from the TNG-Cluster magnetohydrodynamical cosmological simulation of galaxies. By identifying transformations based on the evolution of central entropy and focusing on z<2.5, we find that clusters frequently undergo such events, depending on their assembly and supermassive black hole histories. On average, clusters experience 2 to 3 transformations. Transformations can occur in both directions and can be temporary, but those to higher entropy cores, i.e. in the direction from CC to NCC states, are the vast majority. CC phases are shorter than NCC phases, and thus overall the TNG-Cluster population forms with low-entropy cores and moves towards NCC states with time. We study the role that mergers play in driving transformations, and find that mergers within ~1Gyr prior to a transformation toward higher (but not lower) entropy cores occur statistically more often than in a random control sample. Most importantly, we find examples of mergers associated with CC disruption regardless of their mass ratio or angular momentum. However, past merger activity is not a good predictor for z=0 CC status, at least based on core entropy, even though clusters undergoing more mergers eventually have the highest core entropy values at z=0. We consider the interplay between AGN feedback and evolving cluster core thermodynamics. We find that core transformations are accompanied by an increase in AGN activity, whereby frequent and repeated (kinetic) energy injections from the central SMBHs can produce a collective, long-term impact on central entropy, ultimately heating cluster cores. Whether such fast-paced periods of AGN activity are triggered by mergers is plausible, but not necessary.

Active matter systems, from self-propelled colloids to motile bacteria, are characterized by the conversion of free energy into useful work at the microscopic scale. These systems generically involve physics beyond the reach of equilibrium statistical mechanics, and a persistent challenge has been to understand the nature of their nonequilibrium states. The entropy production rate and the magnitude of the steady-state probability current provide quantitative ways to do so by measuring the breakdown of time-reversal symmetry and the strength of nonequilibrium transport of measure. Yet, their efficient computation has remained elusive, as they depend on the system's unknown and high-dimensional probability density. Here, building upon recent advances in generative modeling, we develop a deep learning framework that estimates the score of this density. We show that the score, together with the microscopic equations of motion, gives direct access to the entropy production rate, the probability current, and their decomposition into local contributions from individual particles, spatial regions, and degrees of freedom. To represent the score, we introduce a novel, spatially-local transformer-based network architecture that learns high-order interactions between particles while respecting their underlying permutation symmetry. We demonstrate the broad utility and scalability of the method by applying it to several high-dimensional systems of interacting active particles undergoing motility-induced phase separation (MIPS). We show that a single instance of our network trained on a system of 4096 particles at one packing fraction can generalize to other regions of the phase diagram, including systems with as many as 32768 particles. We use this observation to quantify the spatial structure of the departure from equilibrium in MIPS as a function of the number of particles and the packing fraction.

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type of normalizing flow that is tailored for modeling positions and orientations of multiple objects in three-dimensional space, such as molecules in a crystal. Our approach is based on two key ideas: first, we define smooth and expressive flows on the group of unit quaternions, which allows us to capture the continuous rotational motion of rigid bodies; second, we use the double cover property of unit quaternions to define a proper density on the rotation group. This ensures that our model can be trained using standard likelihood-based methods or variational inference with respect to a thermodynamic target density. We evaluate the method by training Boltzmann generators for two molecular examples, namely the multi-modal density of a tetrahedral system in an external field and the ice XI phase in the TIP4P water model. Our flows can be combined with flows operating on the internal degrees of freedom of molecules and constitute an important step towards the modeling of distributions of many interacting molecules.

We present a large real-world dataset obtained from monitoring a smart company facility over the course of six years, from 2018 to 2023. The dataset includes energy consumption data from various facility areas and components, energy production data from a photovoltaic system and a combined heat and power plant, operational data from heating and cooling systems, and weather data from an on-site weather station. The measurement sensors installed throughout the facility are organized in a hierarchical metering structure with multiple sub-metering levels, which is reflected in the dataset. The dataset contains measurement data from 72 energy meters, 9 heat meters and a weather station. Both raw and processed data at different processing levels, including labeled issues, is available. In this paper, we describe the data acquisition and post-processing employed to create the dataset. The dataset enables the application of a wide range of methods in the domain of energy management, including optimization, modeling, and machine learning to optimize building operations and reduce costs and carbon emissions.

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.

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.

Accelerated materials discovery is an urgent demand to drive advancements in fields such as energy conversion, storage, and catalysis. Property-directed generative design has emerged as a transformative approach for rapidly discovering new functional inorganic materials with multiple desired properties within vast and complex search spaces. However, this approach faces two primary challenges: data scarcity for functional properties and the multi-objective optimization required to balance competing tasks. Here, we present a multi-property-directed generative framework designed to overcome these limitations and enhance site symmetry-compliant crystal generation beyond P1 (translational) symmetry. By incorporating Wyckoff-position-based data augmentation and transfer learning, our framework effectively handles sparse and small functional datasets, enabling the generation of new stable materials simultaneously conditioned on targeted space group, band gap, and formation energy. Using this approach, we identified previously unknown thermodynamically and lattice-dynamically stable semiconductors in tetragonal, trigonal, and cubic systems, with bandgaps ranging from 0.13 to 2.20 eV, as validated by density functional theory (DFT) calculations. Additionally, we assessed their thermoelectric descriptors using DFT, indicating their potential suitability for thermoelectric applications. We believe our integrated framework represents a significant step forward in generative design of inorganic materials.

In the language domain, as in other domains, neural explainability takes an ever more important role, with feature attribution methods on the forefront. Many such methods require considerable computational resources and expert knowledge about implementation details and parameter choices. To facilitate research, we present Thermostat which consists of a large collection of model explanations and accompanying analysis tools. Thermostat allows easy access to over 200k explanations for the decisions of prominent state-of-the-art models spanning across different NLP tasks, generated with multiple explainers. The dataset took over 10k GPU hours (> one year) to compile; compute time that the community now saves. The accompanying software tools allow to analyse explanations instance-wise but also accumulatively on corpus level. Users can investigate and compare models, datasets and explainers without the need to orchestrate implementation details. Thermostat is fully open source, democratizes explainability research in the language domain, circumvents redundant computations and increases comparability and replicability.

The superfluid phase transition dynamics and associated spontaneous vortex formation with the crossing of the critical temperature in a disk geometry is studied in the framework of the AdS/CFT correspondence by solving the Einstein-Abelian-Higgs model in an AdS_4 black hole. For a slow quench, the vortex density admits a universal scaling law with the cooling rate as predicted by the Kibble-Zurek mechanism (KZM), while for fast quenches, the density shows a universal scaling behavior as a function of the final temperature, that lies beyond the KZM prediction. The vortex number distribution in both the power-law and saturation regimes can be approximated by a normal distribution. However, the study of the universal scaling of the cumulants reveals non-normal features and indicates that vortex statistics in the newborn superfluid is best described by the Poisson binomial distribution, previously predicted in the KZM regime [Phys. Rev. Lett. 124, 240602 (2020)]. This is confirmed by studying the cumulant scalings as a function of the quench time and the quench depth. Our work supports the existence of a universal defect number distribution that accommodates the KZM scaling, its breakdown at fast quenches, and the additional universal scaling laws as a function of the final value of the control parameter.

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.

Latent heat thermal energy storage (LHTES) systems are compelling candidates for energy storage, primarily owing to their high storage density. Improving their performance is crucial for developing the next-generation efficient and cost effective devices. Topology optimization (TO) has emerged as a powerful computational tool to design LHTES systems by optimally distributing a high-conductivity material (HCM) and a phase change material (PCM). However, conventional TO typically limits to optimizing the geometry for a fixed, pre-selected materials. This approach does not leverage the large and expanding databases of novel materials. Consequently, the co-design of material and geometry for LHTES remains a challenge and unexplored. To address this limitation, we present an automated design framework for the concurrent optimization of material choice and topology. A key challenge is the discrete nature of material selection, which is incompatible with the gradient-based methods used for TO. We overcome this by using a data-driven variational autoencoder (VAE) to project discrete material databases for both the HCM and PCM onto continuous and differentiable latent spaces. These continuous material representations are integrated into an end-to-end differentiable, transient nonlinear finite-element solver that accounts for phase change. We demonstrate this framework on a problem aimed at maximizing the discharged energy within a specified time, subject to cost constraints. The effectiveness of the proposed method is validated through several illustrative examples.

Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In this work, we introduce a Boltzmann generator built on discrete flow matching, specifically tailored for systems with discrete phase-space coordinates (e.g., the Ising model or crystalline compounds). This approach enables a single model to sample free energy surfaces over a wide temperature range with minimal training overhead. In addition, the model generation is scalable to larger lattice sizes than those in the training set. We demonstrate the effectiveness of our approach on the 2D Ising model, showing efficient and reliable free energy sampling. This framework provides a scalable and computationally efficient solution for discrete coordinate systems and can be extended to sample the alchemical degrees of freedom in crystalline compounds.

Second-order training methods have better convergence properties than gradient descent but are rarely used in practice for large-scale training due to their computational overhead. This can be viewed as a hardware limitation (imposed by digital computers). Here we show that natural gradient descent (NGD), a second-order method, can have a similar computational complexity per iteration to a first-order method, when employing appropriate hardware. We present a new hybrid digital-analog algorithm for training neural networks that is equivalent to NGD in a certain parameter regime but avoids prohibitively costly linear system solves. Our algorithm exploits the thermodynamic properties of an analog system at equilibrium, and hence requires an analog thermodynamic computer. The training occurs in a hybrid digital-analog loop, where the gradient and Fisher information matrix (or any other positive semi-definite curvature matrix) are calculated at given time intervals while the analog dynamics take place. We numerically demonstrate the superiority of this approach over state-of-the-art digital first- and second-order training methods on classification tasks and language model fine-tuning tasks.

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

Recent JWST observations with NIRCam and MIRI of the ultra-short-period super-Earth 55 Cancri e indicate a possible volatile atmosphere surrounding the planet. Previous analysis of the NIRCam spectra suggested potential absorption features from CO2 or CO and significant sub-weekly variability. The MIRI low-resolution spectrum does not contain substantial features but was found to be consistent with effective heat redistribution models. In this work, we computed a grid of over 25000 self-consistent 1D forward models incorporating H-N-O-C-S-P-Si-Ti equilibrium chemistry and assessed plausible atmospheric compositions based on the current JWST data. Despite exhaustive analysis, the composition and properties of the atmosphere remain elusive. While our results statistically favour a global, hydrogen-free, nitrogen-dominated atmosphere enriched in PO and CO2, various alternative compositions, including H2O-,CO-, PH3-, or Si-bearing remain viable explanations. Unconstrained heat redistribution efficiency and absolute NIRCam flux are among the largest sources of uncertainty in our analysis. We also find that the heat redistribution factor and surface pressure are highly degenerate with atmospheric composition, and that these parameters cannot be independently constrained using current JWST observations. Furthermore, we show that the observed variability may arise from dynamic interactions between the atmosphere and an underlying magma ocean, driving rapid shifts in atmospheric chemistry and thermal emission. Our results highlight the importance of using self-consistent forward models when analysing novel JWST spectra with limited signal-to-noise ratios -- such as those of 55 Cancri e -- as it allows for a more comprehensive evaluation of potential atmospheric scenarios while also being less sensitive to subtle spectral differences than retrievals...

Understanding the physics of planetary magma oceans has been the subject of growing efforts, in light of the increasing abundance of Solar system samples and extrasolar surveys. A rocky planet harboring such an ocean is likely to interact tidally with its host star, planetary companions, or satellites. To date, however, models of the tidal response and heat generation of magma oceans have been restricted to the framework of weakly viscous solids, ignoring the dynamical fluid behavior of the ocean beyond a critical melt fraction. Here we provide a handy analytical model that accommodates this phase transition, allowing for a physical estimation of the tidal response of lava worlds. We apply the model in two settings: The tidal history of the early Earth-Moon system in the aftermath of the giant impact; and the tidal interplay between short-period exoplanets and their host stars. For the former, we show that the fluid behavior of the Earth's molten surface drives efficient early Lunar recession to {sim} 25 Earth radii within 10^4{-} 10^5 years, in contrast with earlier predictions. For close-in exoplanets, we report on how their molten surfaces significantly change their spin-orbit dynamics, allowing them to evade spin-orbit resonances and accelerating their track towards tidal synchronization from a Gyr to Myr timescale. Moreover, we re-evaluate the energy budgets of detected close-in exoplanets, highlighting how the surface thermodynamics of these planets are likely controlled by enhanced, fluid-driven tidal heating, rather than vigorous insolation, and how this regime change substantially alters predictions for their surface temperatures.

In this paper, we develop and implement an efficient asymptotic-preserving (AP) scheme to solve the gas mixture of Boltzmann equations under the disparate mass scaling relevant to the so-called "epochal relaxation" phenomenon. The disparity in molecular masses, ranging across several orders of magnitude, leads to significant challenges in both the evaluation of collision operators and the designing of time-stepping schemes to capture the multi-scale nature of the dynamics. A direct implementation of the spectral method faces prohibitive computational costs as the mass ratio increases due to the need to resolve vastly different thermal velocities. Unlike [I. M. Gamba, S. Jin, and L. Liu, Commun. Math. Sci., 17 (2019), pp. 1257-1289], we propose an alternative approach based on proper truncation of asymptotic expansions of the collision operators, which significantly reduces the computational complexity and works well for small varepsilon. By incorporating the separation of three time scales in the model's relaxation process [P. Degond and B. Lucquin-Desreux, Math. Models Methods Appl. Sci., 6 (1996), pp. 405-436], we design an AP scheme that captures the specific dynamics of the disparate mass model while maintaining computational efficiency. Numerical experiments demonstrate the effectiveness of the proposed scheme in handling large mass ratios of heavy and light species, as well as capturing the epochal relaxation phenomenon.

Energy-Based Models (EBMs) have emerged as a powerful framework in the realm of generative modeling, offering a unique perspective that aligns closely with principles of statistical mechanics. This review aims to provide physicists with a comprehensive understanding of EBMs, delineating their connection to other generative models such as Generative Adversarial Networks (GANs), Variational Autoencoders (VAEs), and Normalizing Flows. We explore the sampling techniques crucial for EBMs, including Markov Chain Monte Carlo (MCMC) methods, and draw parallels between EBM concepts and statistical mechanics, highlighting the significance of energy functions and partition functions. Furthermore, we delve into state-of-the-art training methodologies for EBMs, covering recent advancements and their implications for enhanced model performance and efficiency. This review is designed to clarify the often complex interconnections between these models, which can be challenging due to the diverse communities working on the topic.

Moist convection is a physical process where the latent heat released by condensation acts as a buoyancy source that can enhance or even trigger an overturning convective instability. Since the saturation temperature often decreases with height, condensation releases latent heat preferentially in regions of upflow. Due to this inhomogeneous heat source, moist convection may be more sensitive to changes in flow morphology, such as those induced by rotation, than dry Rayleigh-B\'enard convection. In order to study the effects of rotation on flows driven by latent heat release, we present a suite of numerical simulations that solve the Rainy-B\'enard equations (Vallis et al. 2019). We identify three morphological regimes: a cellular regime and a plume regime broadly analogous to those found in rotating Rayleigh B\'enard convection, and a novel funnel regime that lacks a clear analog within the regimes exhibited by dry convection. We measure energy fluxes through the system and report rotational scalings of the Reynolds and moist Nusselt numbers. We find that moist static energy transport, as measured by a moist Nusselt number, is significantly enhanced in the funnel regime without a corresponding enhancement in Reynolds number, indicating that this funnel regime produces structures with more favorable correlations between the temperature and vertical velocity.

Neutron stars provide unique laboratories for probing physics of dense nuclear matter under extreme conditions. Their thermal and luminosity evolution reflects key internal properties such as the equation of state (EoS), nucleon superfluidity and superconductivity, envelope composition, and magnetic field, and so on. Recent observations [e.g., V. Abramkin et al., ApJ 924, 128 (2022)] have revealed unexpectedly warm old neutron stars, which cannot be explained by standard neutrino-photon cooling models. The failure of the standard cooling models implies the presence of additional internal heating mechanism. Building on the previous study [M. Fujiwara et al., JCAP 03, 051 (2024)], which proposed vortex creep heating (VCH) from the frictional motion of superfluid vortices as a viable mechanism, we extend the cooling framework to include both VCH and direct Urca (DUrca) processes. These are implemented in our code to explore their combined impact, particularly for massive neutron stars where DUrca operates. By varying rotational parameters (P, P, P_0), EoS models (APR, BSk24), pairing gaps, and envelope compositions, we examine how heating-cooling interplay shapes the temperature evolution. Our results show that VCH can substantially mitigate the rapid cooling driven by DUrca, offering new evolutionary pathways for massive neutron stars.

In contrast to entropy, which increases monotonically, the "complexity" or "interestingness" of closed systems seems intuitively to increase at first and then decrease as equilibrium is approached. For example, our universe lacked complex structures at the Big Bang and will also lack them after black holes evaporate and particles are dispersed. This paper makes an initial attempt to quantify this pattern. As a model system, we use a simple, two-dimensional cellular automaton that simulates the mixing of two liquids ("coffee" and "cream"). A plausible complexity measure is then the Kolmogorov complexity of a coarse-grained approximation of the automaton's state, which we dub the "apparent complexity." We study this complexity measure, and show analytically that it never becomes large when the liquid particles are non-interacting. By contrast, when the particles do interact, we give numerical evidence that the complexity reaches a maximum comparable to the "coffee cup's" horizontal dimension. We raise the problem of proving this behavior analytically.

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.

This study examines the performance of finite spin quantum batteries (QBs) using Heisenberg spin models with Dzyaloshinsky-Moriya (DM) and Kaplan--Shekhtman--Entin-Wohlman--Aharony (KSEA) interactions. The QBs are modeled as interacting quantum spins in local inhomogeneous magnetic fields, inducing variable Zeeman splitting. We derive analytical expressions for the maximal extractable work, ergotropy and the capacity of QBs, as recently examined by Yang et al. [Phys. Rev. Lett. 131, 030402 (2023)]. These quantities are analytically linked through certain quantum correlations, as posited in the aforementioned study. Different Heisenberg spin chain models exhibit distinct behaviors under varying conditions, emphasizing the importance of model selection for optimizing QB performance. In antiferromagnetic (AFM) systems, maximum ergotropy occurs with a Zeeman splitting field applied to either spin, while ferromagnetic (FM) systems benefit from a uniform Zeeman field. Temperature significantly impacts QB performance, with ergotropy in the AFM case being generally more robust against temperature increases compared to the FM case. Incorporating DM and KSEA couplings can significantly enhance the capacity and ergotropy extraction of QBs. However, there exists a threshold beyond which additional increases in these interactions cause a sharp decline in capacity and ergotropy. This behavior is influenced by temperature and quantum coherence, which signal the occurrence of a sudden phase transition. The resource theory of quantum coherence proposed by Baumgratz et al. [Phys. Rev. Lett. 113, 140401 (2014)] plays a crucial role in enhancing ergotropy and capacity. However, ergotropy is limited by both the system's capacity and the amount of coherence. These findings support the theoretical framework of spin-based QBs and may benefit future research on quantum energy storage devices.

Recently, Large Language Models (LLMs) have demonstrated outstanding performance across a wide range of downstream language tasks. Temperature sampling is a commonly used decoding strategy for LLMs' generation process. However, a fixed temperature parameter is used in most cases, which may not always be an optimal choice for balancing generation quality and diversity. In this paper, we propose an effective Entropy-based Dynamic Temperature (EDT) Sampling method, to achieve a more balanced performance in terms of both generation quality and diversity by dynamically selecting the temperature parameter. Additionally, we also show model performance and comprehensive analyses for 4 different generation benchmarks. Our experiments show that EDT significantly outperforms the existing strategies across different tasks.

In an industrial group like Safran, numerical simulations of physical phenomena are integral to most design processes. At Safran's corporate research center, we enhance these processes by developing fast and reliable surrogate models for various physics. We focus here on two technologies developed in recent years. The first is a physical reduced-order modeling method for non-linear structural mechanics and thermal analysis, used for calculating the lifespan of high-pressure turbine blades and performing heat analysis of high-pressure compressors. The second technology involves learning physics simulations with non-parameterized geometrical variability using classical machine learning tools, such as Gaussian process regression. Finally, we present our contributions to the open-source and open-data community.

The exploration of thermoelectric materials is challenging considering the large materials space, combined with added exponential degrees of freedom coming from doping and the diversity of synthetic pathways. Here we seek to incorporate historical data and update and refine it using experimental feedback by employing error-correction learning (ECL). We thus learn from prior datasets and then adapt the model to differences in synthesis and characterization that are otherwise difficult to parameterize. We then apply this strategy to discovering thermoelectric materials where we prioritize synthesis at temperatures < 300{\deg}C. We document a previously unreported chemical family of thermoelectric materials, PbSe:SnSb, finding that the best candidate in this chemical family, 2 wt% SnSb doped PbSe, exhibits a power factor more than 2x that of PbSe. Our investigations show that our closed-loop experimentation strategy reduces the required number of experiments to find an optimized material by as much as 3x compared to high-throughput searches powered by state-of-the-art machine learning models. We also observe that this improvement is dependent on the accuracy of prior in a manner that exhibits diminishing returns, and after a certain accuracy is reached, it is factors associated with experimental pathways that dictate the trends.

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ 512times 512 unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT

Since the mid-eighties there has been an accumulation of metallic materials whose thermodynamic and transport properties differ significantly from those predicted by Fermi liquid theory. Examples of these so-called non-Fermi liquids include the strange metal phase of high transition temperature cuprates, and heavy fermion systems near a quantum phase transition. We report on a class of non-Fermi liquids discovered using gauge/gravity duality. The low energy behavior of these non-Fermi liquids is shown to be governed by a nontrivial infrared (IR) fixed point which exhibits nonanalytic scaling behavior only in the temporal direction. Within this class we find examples whose single-particle spectral function and transport behavior resemble those of strange metals. In particular, the contribution from the Fermi surface to the conductivity is inversely proportional to the temperature. In our treatment these properties can be understood as being controlled by the scaling dimension of the fermion operator in the emergent IR fixed point.