Daily Papers

We propose a theoretical framework--Holographic Reservoir Computing (HRC)--which hypothesizes that the thermodynamic noise and timing dynamics in voltage-stressed Bitcoin mining ASICs (BM1366) could potentially serve as a physical reservoir computing substrate. We present the CHIMERA (Conscious Hybrid Intelligence via Miner-Embedded Resonance Architecture) system architecture, which treats the SHA-256 hashing pipeline not as an entropy source, but as a deterministic diffusion operator whose timing characteristics under controlled voltage and frequency conditions may exhibit computationally useful dynamics. We report preliminary observations of non-Poissonian variability in inter-arrival time statistics during edge-of-stability operation, which we term the "Silicon Heartbeat" hypothesis. Theoretical analysis based on Hierarchical Number System (HNS) representations suggests that such architectures could achieve O(log n) energy scaling compared to traditional von Neumann O(2^n) dependencies. However, we emphasize that these are theoretical projections requiring experimental validation. We present the implemented measurement infrastructure, acknowledge current limitations, and outline the experimental program necessary to confirm or refute these hypotheses. This work contributes to the emerging field of thermodynamic computing by proposing a novel approach to repurposing obsolete cryptographic hardware for neuromorphic applications.

We establish a fundamental connection between score-based diffusion models and non-equilibrium thermodynamics by deriving performance limits based on entropy rates. Our main theoretical contribution is a lower bound on the negative log-likelihood of the data that relates model performance to entropy rates of diffusion processes. We numerically validate this bound on a synthetic dataset and investigate its tightness. By building a bridge to entropy rates - system, intrinsic, and exchange entropy - we provide new insights into the thermodynamic operation of these models, drawing parallels to Maxwell's demon and implications for thermodynamic computing hardware. Our framework connects generative modeling performance to fundamental physical principles through stochastic thermodynamics.

This definitive research memoria presents a comprehensive, mathematically verified paradigm for neural communication with Bitcoin mining Application-Specific Integrated Circuits (ASICs), integrating five complementary frameworks: thermodynamic reservoir computing, hierarchical number system theory, algorithmic analysis, network latency optimization, and machine-checked mathematical formalization. We establish that obsolete cryptocurrency mining hardware exhibits emergent computational properties enabling bidirectional information exchange between AI systems and silicon substrates. The research program demonstrates: (1) reservoir computing with NARMA-10 Normalized Root Mean Square Error (NRMSE) of 0.8661; (2) the Thermodynamic Probability Filter (TPF) achieving 92.19% theoretical energy reduction; (3) the Virtual Block Manager achieving +25% effective hashrate; and (4) hardware universality across multiple ASIC families including Antminer S9, Lucky Miner LV06, and Goldshell LB-Box. A significant contribution is the machine-checked mathematical formalization using Lean 4 and Mathlib, providing unambiguous definitions, machine-verified theorems, and reviewer-proof claims. Key theorems proven include: independence implies zero leakage, predictor beats baseline implies non-independence (the logical core of TPF), energy savings theoretical maximum, and Physical Unclonable Function (PUF) distinguishability witnesses. Vladimir Veselov's hierarchical number system theory explains why early-round information contains predictive power. This work establishes a new paradigm: treating ASICs not as passive computational substrates but as active conversational partners whose thermodynamic state encodes exploitable computational information.

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.

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.

The statistical mechanics of Gibbs is a juxtaposition of subjective, probabilistic ideas on the one hand and objective, mechanical ideas on the other. In this paper, we follow the path set out by Jaynes, including elements added subsequently to that original work, to explore the consequences of the purely statistical point of view. We show how standard methods in the equilibrium theory could have been derived simply from a description of the available problem information. In addition, our presentation leads to novel insights into questions associated with symmetry and non-equilibrium statistical mechanics. Two surprising consequences to be explored in further work are that (in)distinguishability factors are automatically predicted from the problem formulation and that a quantity related to the thermodynamic entropy production is found by considering information loss in non-equilibrium processes. Using the problem of ion channel thermodynamics as an example, we illustrate the idea of building up complexity by successively adding information to create progressively more complex descriptions of a physical system. Our result is that such statistical mechanical descriptions can be used to create transparent, computable, experimentally-relevant models that may be informed by more detailed atomistic simulations. We also derive a theory for the kinetic behavior of this system, identifying the nonequilibrium `process' free energy functional. The Gibbs relation for this functional is a fluctuation-dissipation theorem applicable arbitrarily far from equilibrium, that captures the effect of non-local and time-dependent behavior from transient driving forces. Based on this work, it is clear that statistical mechanics is a general tool for constructing the relationships between constraints on system information.

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.

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

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.

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.

Normalizing flows can transform a simple prior probability distribution into a more complex target distribution. Here, we evaluate the ability and efficiency of generative machine learning methods to sample the Boltzmann distribution of an atomistic model for glass-forming liquids. This is a notoriously difficult task, as it amounts to ergodically exploring the complex free energy landscape of a disordered and frustrated many-body system. We optimize a normalizing flow model to successfully transform high-temperature configurations of a dense liquid into low-temperature ones, near the glass transition. We perform a detailed comparative analysis with established enhanced sampling techniques developed in the physics literature to assess and rank the performance of normalizing flows against state-of-the-art algorithms. We demonstrate that machine learning methods are very promising, showing a large speedup over conventional molecular dynamics. Normalizing flows show performances comparable to parallel tempering and population annealing, while still falling far behind the swap Monte Carlo algorithm. Our study highlights the potential of generative machine learning models in scientific computing for complex systems, but also points to some of its current limitations and the need for further improvement.

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.

Climate change is profoundly affecting nearly all aspects of life on earth, including human societies, economies and health. Various human activities are responsible for significant greenhouse gas emissions, including data centres and other sources of large-scale computation. Although many important scientific milestones have been achieved thanks to the development of high-performance computing, the resultant environmental impact has been underappreciated. In this paper, we present a methodological framework to estimate the carbon footprint of any computational task in a standardised and reliable way, based on the processing time, type of computing cores, memory available and the efficiency and location of the computing facility. Metrics to interpret and contextualise greenhouse gas emissions are defined, including the equivalent distance travelled by car or plane as well as the number of tree-months necessary for carbon sequestration. We develop a freely available online tool, Green Algorithms (www.green-algorithms.org), which enables a user to estimate and report the carbon footprint of their computation. The Green Algorithms tool easily integrates with computational processes as it requires minimal information and does not interfere with existing code, while also accounting for a broad range of CPUs, GPUs, cloud computing, local servers and desktop computers. Finally, by applying Green Algorithms, we quantify the greenhouse gas emissions of algorithms used for particle physics simulations, weather forecasts and natural language processing. Taken together, this study develops a simple generalisable framework and freely available tool to quantify the carbon footprint of nearly any computation. Combined with a series of recommendations to minimise unnecessary CO2 emissions, we hope to raise awareness and facilitate greener computation.

We present a probabilistic model for point cloud generation, which is fundamental for various 3D vision tasks such as shape completion, upsampling, synthesis and data augmentation. Inspired by the diffusion process in non-equilibrium thermodynamics, we view points in point clouds as particles in a thermodynamic system in contact with a heat bath, which diffuse from the original distribution to a noise distribution. Point cloud generation thus amounts to learning the reverse diffusion process that transforms the noise distribution to the distribution of a desired shape. Specifically, we propose to model the reverse diffusion process for point clouds as a Markov chain conditioned on certain shape latent. We derive the variational bound in closed form for training and provide implementations of the model. Experimental results demonstrate that our model achieves competitive performance in point cloud generation and auto-encoding. The code is available at https://github.com/luost26/diffusion-point-cloud.

We apply preference learning to the task of language model-guided design of novel structural alloys. In contrast to prior work that focuses on generating stable inorganic crystals, our approach targets the synthesizeability of a specific structural class: BCC/B2 superalloys, an underexplored family of materials with potential applications in extreme environments. Using three open-weight models (LLaMA-3.1, Gemma-2, and OLMo-2), we demonstrate that language models can be optimized for multiple design objectives using a single, unified reward signal through Direct Preference Optimization (DPO). Unlike prior approaches that rely on heuristic or human-in-the-loop feedback (costly), our reward signal is derived from thermodynamic phase calculations, offering a scientifically grounded criterion for model tuning. To our knowledge, this is the first demonstration of preference-tuning a language model using physics-grounded feedback for structural alloy design. The resulting framework is general and extensible, providing a path forward for intelligent design-space exploration across a range of physical science domains.

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.

We present FreeBird, an extensible Julia-based platform for computational studies of phase equilibria at generic interfaces. The package supports a range of system configurations, from atomistic solid surfaces to coarse-grained lattice-gas models, with energies evaluated using classical interatomic potentials or lattice Hamiltonians. Both atomistic and lattice systems accommodate single- or multi-component mixtures with flexibly definable surface and lattice geometries. Implemented sampling algorithms include nested sampling, Wang-Landau sampling, Metropolis Monte Carlo, and, for tractable lattice systems, exact enumeration. Leveraging Julia's type hierarchies and multiple dispatch, FreeBird provides a modular interface that allows seamless integration of system definitions, energy evaluators, and sampling schemes. Designed for flexibility, extensibility, and performance, FreeBird offers a versatile framework for exploring the thermodynamics of interfacial phenomena.

Large language models (LLMs) have garnered significant attention in both the AI community and beyond. Among these, the Generative Pre-trained Transformer (GPT) has emerged as the dominant architecture, spawning numerous variants. However, these variants have undergone pre-training under diverse conditions, including variations in input data, data preprocessing, and training methodologies, resulting in a lack of controlled comparative studies. Here we meticulously examine two prominent open-sourced GPT architectures, GPT-NeoX and LLaMA, leveraging the computational power of Frontier, the world's first Exascale supercomputer. Employing the same materials science text corpus and a comprehensive end-to-end pipeline, we conduct a comparative analysis of their training and downstream performance. Our efforts culminate in achieving state-of-the-art performance on a challenging materials science benchmark. Furthermore, we investigate the computation and energy efficiency, and propose a computationally efficient method for architecture design. To our knowledge, these pre-trained models represent the largest available for materials science. Our findings provide practical guidance for building LLMs on HPC platforms.

This paper develops a comprehensive theoretical framework that imports concepts from stochastic thermodynamics to model price impact and characterize the feasibility of round-trip arbitrage in financial markets. A trading cycle is treated as a non-equilibrium thermodynamic process, where price impact represents dissipative work and market noise plays the role of thermal fluctuations. The paper proves a Financial Second Law: under general convex impact functionals, any round-trip trading strategy yields non-positive expected profit. This structural constraint is complemented by a fluctuation theorem that bounds the probability of profitable cycles in terms of dissipated work and market volatility. The framework introduces a statistical ensemble of trading strategies governed by a Gibbs measure, leading to a free energy decomposition that connects expected cost, strategy entropy, and a market temperature parameter. The framework provides rigorous, testable inequalities linking microstructural impact to macroscopic no-arbitrage conditions, offering a novel physics-inspired perspective on market efficiency. The paper derives explicit analytical results for prototypical trading strategies and discusses empirical validation protocols.

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.

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.

Large Language Models (LLMs) have demonstrated strong performance across general NLP tasks, but their utility in automating numerical experiments of complex physical system -- a critical and labor-intensive component -- remains underexplored. As the major workhorse of computational science over the past decades, Computational Fluid Dynamics (CFD) offers a uniquely challenging testbed for evaluating the scientific capabilities of LLMs. We introduce CFDLLMBench, a benchmark suite comprising three complementary components -- CFDQuery, CFDCodeBench, and FoamBench -- designed to holistically evaluate LLM performance across three key competencies: graduate-level CFD knowledge, numerical and physical reasoning of CFD, and context-dependent implementation of CFD workflows. Grounded in real-world CFD practices, our benchmark combines a detailed task taxonomy with a rigorous evaluation framework to deliver reproducible results and quantify LLM performance across code executability, solution accuracy, and numerical convergence behavior. CFDLLMBench establishes a solid foundation for the development and evaluation of LLM-driven automation of numerical experiments for complex physical systems. Code and data are available at https://github.com/NREL-Theseus/cfdllmbench/.

Exponential increases in scientific experimental data are outstripping the rate of progress in silicon technology. As a result, heterogeneous combinations of architectures and process or device technologies are increasingly important to meet the computing demands of future scientific experiments. However, the complexity of heterogeneous computing systems requires systematic modeling to understand performance. We present a model which addresses this need by framing key aspects of data collection pipelines and constraints, and combines them with the important vectors of technology that shape alternatives, computing metrics that allow complex alternatives to be compared. For instance, a data collection pipeline may be characterized by parameters such as sensor sampling rates, amount of data collected, and the overall relevancy of retrieved samples. Alternatives to this pipeline are enabled by hardware development vectors including advancing CMOS, GPUs, neuromorphic computing, and edge computing. By calculating metrics for each alternative such as overall F1 score, power, hardware cost, and energy expended per relevant sample, this model allows alternate data collection systems to be rigorously compared. To demonstrate this model's capability, we apply it to the CMS experiment (and planned HL-LHC upgrade) to evaluate and compare the application of novel technologies in the data acquisition system (DAQ). We demonstrate that improvements to early stages in the DAQ are highly beneficial, greatly reducing the resources required at later stages of processing (such as a 60% power reduction) and increasing the amount of relevant data retrieved from the experiment per unit power (improving from 0.065 to 0.31 samples/kJ) However, we predict further advances will be required in order to meet overall power and cost constraints for the DAQ.

Quantum algorithms for probing ground-state properties of quantum systems require good initial states. Projection-based methods such as eigenvalue filtering rely on inputs that have a significant overlap with the low-energy subspace, which can be challenging for large, strongly-correlated systems. This issue has motivated the study of physically-inspired dynamical approaches such as thermodynamic cooling. In this work, we introduce a ground-state preparation algorithm based on the simulation of quantum dynamics. Our main insight is to transform the Hamiltonian by a shifted sign function via quantum signal processing, effectively mapping eigenvalues into positive and negative subspaces separated by a large gap. This automatically ensures that all states within each subspace conserve energy with respect to the transformed Hamiltonian. Subsequent time-evolution with a perturbed Hamiltonian induces transitions to lower-energy states while preventing unwanted jumps to higher energy states. The approach does not rely on a priori knowledge of energy gaps and requires no additional qubits to model a bath. Furthermore, it makes mathcal{O}(d^{,3/2}/epsilon) queries to the time-evolution operator of the system and mathcal{O}(d^{,3/2}) queries to a block-encoding of the perturbation, for d cooling steps and an epsilon-accurate energy resolution. Our results provide a framework for combining quantum signal processing and Hamiltonian simulation to design heuristic quantum algorithms for ground-state preparation.

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.

This research explores the integration of large language models (LLMs) into scientific data assimilation, focusing on combustion science as a case study. Leveraging foundational models integrated with Retrieval-Augmented Generation (RAG) framework, the study introduces an approach to process diverse combustion research data, spanning experimental studies, simulations, and literature. The multifaceted nature of combustion research emphasizes the critical role of knowledge processing in navigating and extracting valuable information from a vast and diverse pool of sources. The developed approach minimizes computational and economic expenses while optimizing data privacy and accuracy. It incorporates prompt engineering and offline open-source LLMs, offering user autonomy in selecting base models. The study provides a thorough examination of text segmentation strategies, conducts comparative studies between LLMs, and explores various optimized prompts to demonstrate the effectiveness of the framework. By incorporating an external database, the framework outperforms a conventional LLM in generating accurate responses and constructing robust arguments. Additionally, the study delves into the investigation of optimized prompt templates for the purpose of efficient extraction of scientific literature. The research addresses concerns related to hallucinations and false research articles by introducing a custom workflow developed with a detection algorithm to filter out inaccuracies. Despite identified areas for improvement, the framework consistently delivers accurate domain-specific responses with minimal human oversight. The prompt-agnostic approach introduced holds promise for future deliberations. The study underscores the significance of integrating LLMs and knowledge processing techniques in scientific research, providing a foundation for advancements in data assimilation and utilization.

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 formulate nonequilibrium thermodynamics in which intensive variables acquire operational meaning through measurement protocols consistent with local reciprocity. Using physical equilibrium as a reference, conjugate observables are constructed by continuously adjusting devices along the local tangent space of the statistical manifold. In this relativity of observation, Onsager reciprocity holds locally, allowing inference-based Lagrange multipliers to be directly measured. This provides a systematic method to extend operational definitions of intensive variables to nonequilibrium states, highlighting their context-dependent nature and offering a concrete experimental strategy.

Recent years have seen a surge in deep learning approaches to accelerate numerical solvers, which provide faithful but computationally intensive simulations of the physical world. These deep surrogates are generally trained in a supervised manner from limited amounts of data slowly generated by the same solver they intend to accelerate. We propose an open-source framework that enables the online training of these models from a large ensemble run of simulations. It leverages multiple levels of parallelism to generate rich datasets. The framework avoids I/O bottlenecks and storage issues by directly streaming the generated data. A training reservoir mitigates the inherent bias of streaming while maximizing GPU throughput. Experiment on training a fully connected network as a surrogate for the heat equation shows the proposed approach enables training on 8TB of data in 2 hours with an accuracy improved by 47% and a batch throughput multiplied by 13 compared to a traditional offline procedure.

We propose an iterative programmatic planning (IPP) framework for solving grid-based tasks by synthesizing interpretable agent policies expressed in code using large language models (LLMs). Instead of relying on traditional search or reinforcement learning, our approach uses code generation as policy synthesis, where the LLM outputs executable programs that map environment states to action sequences. Our proposed architecture incorporates several prompting strategies, including direct code generation, pseudocode-conditioned refinement, and curriculum-based prompting, but also includes an iterative refinement mechanism that updates code based on task performance feedback. We evaluate our approach using six leading LLMs and two challenging grid-based benchmarks (GRASP and MiniGrid). Our IPP framework demonstrates improvements over direct code generation ranging from 10\% to as much as 10x across five of the six models and establishes a new state-of-the-art result for GRASP. IPP is found to significantly outperform direct elicitation of a solution from GPT-o3-mini (by 63\% on MiniGrid to 116\% on GRASP), demonstrating the viability of the overall approach. Computational costs of all code generation approaches are similar. While code generation has a higher initial prompting cost compared to direct solution elicitation (\0.08 per task vs. 0.002 per instance for GPT-o3-mini), the code can be reused for any number of instances, making the amortized cost significantly lower (by 400x on GPT-o3-mini across the complete GRASP benchmark).

Large Language Models (LLMs) are becoming integral to daily life, showcasing their vast potential across various Natural Language Processing (NLP) tasks. Beyond NLP, LLMs are increasingly used in software development tasks, such as code completion, modification, bug fixing, and code translation. Software engineers widely use tools like GitHub Copilot and Amazon Q, streamlining workflows and automating tasks with high accuracy. While the resource and energy intensity of LLM training is often highlighted, inference can be even more resource-intensive over time, as it's a continuous process with a high number of invocations. Therefore, developing resource-efficient alternatives for LLM inference is crucial for sustainability. This work proposes GREEN-CODE, a framework for energy-aware code generation in LLMs. GREEN-CODE performs dynamic early exit during LLM inference. We train a Reinforcement Learning (RL) agent that learns to balance the trade-offs between accuracy, latency, and energy consumption. Our approach is evaluated on two open-source LLMs, Llama 3.2 3B and OPT 2.7B, using the JavaCorpus and PY150 datasets. Results show that our method reduces the energy consumption between 23-50 % on average for code generation tasks without significantly affecting accuracy.

Neural operators have proven to be a promising approach for modeling spatiotemporal systems in the physical sciences. However, training these models for large systems can be quite challenging as they incur significant computational and memory expense -- these systems are often forced to rely on autoregressive time-stepping of the neural network to predict future temporal states. While this is effective in managing costs, it can lead to uncontrolled error growth over time and eventual instability. We analyze the sources of this autoregressive error growth using prototypical neural operator models for physical systems and explore ways to mitigate it. We introduce architectural and application-specific improvements that allow for careful control of instability-inducing operations within these models without inflating the compute/memory expense. We present results on several scientific systems that include Navier-Stokes fluid flow, rotating shallow water, and a high-resolution global weather forecasting system. We demonstrate that applying our design principles to neural operators leads to significantly lower errors for long-term forecasts as well as longer time horizons without qualitative signs of divergence compared to the original models for these systems. We open-source our https://github.com/mikemccabe210/stabilizing_neural_operators{code} for reproducibility.

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.

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property prediction tasks. In this paper, we propose testing MLIPs on their practical ability to conserve energy during molecular dynamic simulations. If passed, improved correlations are found between test errors and their performance on physical property prediction tasks. We identify choices which may lead to models failing this test, and use these observations to improve upon highly-expressive models. The resulting model, eSEN, provides state-of-the-art results on a range of physical property prediction tasks, including materials stability prediction, thermal conductivity prediction, and phonon calculations.

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.

There have been growing discussions on estimating and subsequently reducing the operational carbon footprint of enterprise data centers. The design and intelligent control for data centers have an important impact on data center carbon footprint. In this paper, we showcase PyDCM, a Python library that enables extremely fast prototyping of data center design and applies reinforcement learning-enabled control with the purpose of evaluating key sustainability metrics including carbon footprint, energy consumption, and observing temperature hotspots. We demonstrate these capabilities of PyDCM and compare them to existing works in EnergyPlus for modeling data centers. PyDCM can also be used as a standalone Gymnasium environment for demonstrating sustainability-focused data center control.

We introduce Reprompting, an iterative sampling algorithm that searches for the Chain-of-Thought (CoT) recipes for a given task without human intervention. Through Gibbs sampling, we infer CoT recipes that work consistently well for a set of training samples. Our method iteratively samples new recipes using previously sampled solutions as parent prompts to solve other training problems. On five Big-Bench Hard tasks that require multi-step reasoning, Reprompting achieves consistently better performance than the zero-shot, few-shot, and human-written CoT baselines. Reprompting can also facilitate transfer of knowledge from a stronger model to a weaker model leading to substantially improved performance of the weaker model. Overall, Reprompting brings up to +17 point improvements over the previous state-of-the-art method that uses human-written CoT prompts.

Cloud computing is an established technology allowing users to share resources on a large scale, never before seen in IT history. A cloud system connects multiple individual servers in order to process related tasks in several environments at the same time. Clouds are typically more cost-effective than single computers of comparable computing performance. The sheer physical size of the system itself means that thousands of machines may be involved. The focus of this research was to design a strategy to dynamically allocate tasks without overloading Cloud nodes which would result in system stability being maintained at minimum cost. This research has added the following new contributions to the state of knowledge: (i) a novel taxonomy and categorisation of three classes of schedulers, namely OS-level, Cluster and Big Data, which highlight their unique evolution and underline their different objectives; (ii) an abstract model of cloud resources utilisation is specified, including multiple types of resources and consideration of task migration costs; (iii) a virtual machine live migration was experimented with in order to create a formula which estimates the network traffic generated by this process; (iv) a high-fidelity Cloud workload simulator, based on a month-long workload traces from Google's computing cells, was created; (v) two possible approaches to resource management were proposed and examined in the practical part of the manuscript: the centralised metaheuristic load balancer and the decentralised agent-based system. The project involved extensive experiments run on the University of Westminster HPC cluster, and the promising results are presented together with detailed discussions and a conclusion.

The Game of Life (Life), a well known algorithm within the broader class of cellular automata (CA), exhibits complex emergent dynamics, with extreme sensitivity to initial conditions. Modeling and predicting such intricate behavior without explicit knowledge of the system's underlying topology presents a significant challenge, motivating the development of algorithms that can generalize across various grid configurations and boundary conditions. We develop a decoder-only generative pretrained transformer model to solve this problem, showing that our model can simulate Life on a toroidal grid with no prior knowledge on the size of the grid, or its periodic boundary conditions (LifeGPT). LifeGPT is topology-agnostic with respect to its training data and our results show that a GPT model is capable of capturing the deterministic rules of a Turing-complete system with near-perfect accuracy, given sufficiently diverse training data. We also introduce the idea of an `autoregressive autoregressor' to recursively implement Life using LifeGPT. Our results pave the path towards true universal computation within a large language model (LLM) framework, synthesizing of mathematical analysis with natural language processing, and probing AI systems for situational awareness about the evolution of such algorithms without ever having to compute them. Similar GPTs could potentially solve inverse problems in multicellular self-assembly by extracting CA-compatible rulesets from real-world biological systems to create new predictive models, which would have significant consequences for the fields of bioinspired materials, tissue engineering, and architected materials design.

With the advent of large language models (LLMs) like GPT-3, a natural question is the extent to which these models can be utilized for source code optimization. This paper presents methodologically stringent case studies applied to well-known open source python libraries pillow and numpy. We find that contemporary LLM ChatGPT-4 (state September and October 2023) is surprisingly adept at optimizing energy and compute efficiency. However, this is only the case in interactive use, with a human expert in the loop. Aware of experimenter bias, we document our qualitative approach in detail, and provide transcript and source code. We start by providing a detailed description of our approach in conversing with the LLM to optimize the _getextrema function in the pillow library, and a quantitative evaluation of the performance improvement. To demonstrate qualitative replicability, we report further attempts on another locus in the pillow library, and one code locus in the numpy library, to demonstrate generalization within and beyond a library. In all attempts, the performance improvement is significant (factor up to 38). We have also not omitted reporting of failed attempts (there were none). We conclude that LLMs are a promising tool for code optimization in open source libraries, but that the human expert in the loop is essential for success. Nonetheless, we were surprised by how few iterations were required to achieve substantial performance improvements that were not obvious to the expert in the loop. We would like bring attention to the qualitative nature of this study, more robust quantitative studies would need to introduce a layer of selecting experts in a representative sample -- we invite the community to collaborate.

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.

We introduce PHYBench, a novel, high-quality benchmark designed for evaluating reasoning capabilities of large language models (LLMs) in physical contexts. PHYBench consists of 500 meticulously curated physics problems based on real-world physical scenarios, designed to assess the ability of models to understand and reason about realistic physical processes. Covering mechanics, electromagnetism, thermodynamics, optics, modern physics, and advanced physics, the benchmark spans difficulty levels from high school exercises to undergraduate problems and Physics Olympiad challenges. Additionally, we propose the Expression Edit Distance (EED) Score, a novel evaluation metric based on the edit distance between mathematical expressions, which effectively captures differences in model reasoning processes and results beyond traditional binary scoring methods. We evaluate various LLMs on PHYBench and compare their performance with human experts. Our results reveal that even state-of-the-art reasoning models significantly lag behind human experts, highlighting their limitations and the need for improvement in complex physical reasoning scenarios. Our benchmark results and dataset are publicly available at https://phybench-official.github.io/phybench-demo/.

Energy consumption in solving computational problems has been gaining growing attention as a part of the performance measures of computers. Quantum computation is known to offer advantages over classical computation in terms of various computational resources; however, its advantage in energy consumption has been challenging to analyze due to the lack of a theoretical foundation to relate the physical notion of energy and the computer-scientific notion of complexity for quantum computation with finite computational resources. To bridge this gap, we introduce a general framework for studying the energy consumption of quantum and classical computation based on a computational model that has been conventionally used for studying query complexity in computational complexity theory. With this framework, we derive an upper bound for the achievable energy consumption of quantum computation. We also develop techniques for proving a nonzero lower bound of energy consumption of classical computation based on the energy-conservation law and Landauer's principle. With these general bounds, we rigorously prove that quantum computation achieves an exponential energy-consumption advantage over classical computation for solving a specific computational problem, Simon's problem. Furthermore, we clarify how to demonstrate this energy-consumption advantage of quantum computation in an experimental setting. These results provide a fundamental framework and techniques to explore the physical meaning of quantum advantage in the query-complexity setting based on energy consumption, opening an alternative way to study the advantages of quantum computation.

Investigating NLP through a philosophical lens has recently caught researcher's eyes as it connects computational methods with classical schools of philosophy. This paper introduces a philosophical approach inspired by the Hegelian Dialectic for LLMs' self-reflection, utilizing a self-dialectical approach to emulate internal critiques and then synthesize new ideas by resolving the contradicting points. Moreover, this paper investigates the effect of LLMs' temperature for generation by establishing a dynamic annealing approach, which promotes the creativity in the early stages and gradually refines it by focusing on the nuances, as well as a fixed temperature strategy for generation. Our proposed approach is examined to determine its ability to generate novel ideas from an initial proposition. Additionally, a Multi Agent Majority Voting (MAMV) strategy is leveraged to assess the validity and novelty of the generated ideas, which proves beneficial in the absence of domain experts. Our experiments show promise in generating new ideas and provide a stepping stone for future research.

An obstacle to artificial general intelligence is set by continual learning of multiple tasks of different nature. Recently, various heuristic tricks, both from machine learning and from neuroscience angles, were proposed, but they lack a unified theory ground. Here, we focus on continual learning in single-layered and multi-layered neural networks of binary weights. A variational Bayesian learning setting is thus proposed, where the neural networks are trained in a field-space, rather than gradient-ill-defined discrete-weight space, and furthermore, weight uncertainty is naturally incorporated, and modulates synaptic resources among tasks. From a physics perspective, we translate the variational continual learning into Franz-Parisi thermodynamic potential framework, where previous task knowledge acts as a prior and a reference as well. We thus interpret the continual learning of the binary perceptron in a teacher-student setting as a Franz-Parisi potential computation. The learning performance can then be analytically studied with mean-field order parameters, whose predictions coincide with numerical experiments using stochastic gradient descent methods. Based on the variational principle and Gaussian field approximation of internal preactivations in hidden layers, we also derive the learning algorithm considering weight uncertainty, which solves the continual learning with binary weights using multi-layered neural networks, and performs better than the currently available metaplasticity algorithm. Our proposed principled frameworks also connect to elastic weight consolidation, weight-uncertainty modulated learning, and neuroscience inspired metaplasticity, providing a theory-grounded method for the real-world multi-task learning with deep networks.

Partial differential equations (PDEs) are fundamental to modeling physical systems, yet solving them remains a complex challenge. Traditional numerical solvers rely on expert knowledge to implement and are computationally expensive, while neural-network-based solvers require large training datasets and often lack interpretability. In this work, we frame PDE solving as a code generation task and introduce CodePDE, the first inference framework for generating PDE solvers using large language models (LLMs). Leveraging advanced inference-time algorithms and scaling strategies, CodePDE unlocks critical capacities of LLM for PDE solving: reasoning, debugging, selfrefinement, and test-time scaling -- all without task-specific tuning. CodePDE achieves superhuman performance across a range of representative PDE problems. We also present a systematic empirical analysis of LLM generated solvers, analyzing their accuracy, efficiency, and numerical scheme choices. Our findings highlight the promise and the current limitations of LLMs in PDE solving, offering a new perspective on solver design and opportunities for future model development. Our code is available at https://github.com/LithiumDA/CodePDE.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

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.

Advances in LLMs have produced agents with knowledge and operational capabilities comparable to human scientists, suggesting potential to assist, accelerate, and automate research. However, existing studies mainly evaluate such systems on well-defined benchmarks or general tasks like literature retrieval, limiting their end-to-end problem-solving ability in open scientific scenarios. This is particularly true in physics, which is abstract, mathematically intensive, and requires integrating analytical reasoning with code-based computation. To address this, we propose PhysMaster, an LLM-based agent functioning as an autonomous theoretical and computational physicist. PhysMaster couples absract reasoning with numerical computation and leverages LANDAU, the Layered Academic Data Universe, which preserves retrieved literature, curated prior knowledge, and validated methodological traces, enhancing decision reliability and stability. It also employs an adaptive exploration strategy balancing efficiency and open-ended exploration, enabling robust performance in ultra-long-horizon tasks. We evaluate PhysMaster on problems from high-energy theory, condensed matter theory to astrophysics, including: (i) acceleration, compressing labor-intensive research from months to hours; (ii) automation, autonomously executing hypothesis-driven loops ; and (iii) autonomous discovery, independently exploring open problems.

Energy-efficient ventilation control plays a vital role in reducing building energy consumption while ensuring occupant health and comfort. While Computational Fluid Dynamics (CFD) simulations offer high-fidelity modeling of airflow for building HVAC design, their high computational cost makes them impractical for practical adoption in real-time building management system. In this work, we present a data-driven framework that combines the physical accuracy of CFD with the computational efficiency of machine learning to enable energy-efficient building ventilation control. Our method jointly optimizes airflow supply rates and vent angles to reduce energy use and adhere to air quality constraints. We train a neural operator transformer to learn the mapping from building control actions to airflow field distributions using high-resolution CFD data. This learned operator enables a gradient-based control framework capable of optimal decision-making. Experimental results demonstrate that our approach achieves substantial energy savings compared to maximum airflow rate control, rule-based control, and data-driven control based on regional average CO2 predictions, while consistently maintaining safe indoor air quality. These results highlight the practicality and scalability of our method for enabling safe and energy-efficient building management.

Predicting the evolution of complex physical systems remains a central problem in science and engineering. Despite rapid progress in scientific Machine Learning (ML) models, a critical bottleneck is the lack of expensive real-world data, resulting in most current models being trained and validated on simulated data. Beyond limiting the development and evaluation of scientific ML, this gap also hinders research into essential tasks such as sim-to-real transfer. We introduce RealPDEBench, the first benchmark for scientific ML that integrates real-world measurements with paired numerical simulations. RealPDEBench consists of five datasets, three tasks, eight metrics, and ten baselines. We first present five real-world measured datasets with paired simulated datasets across different complex physical systems. We further define three tasks, which allow comparisons between real-world and simulated data, and facilitate the development of methods to bridge the two. Moreover, we design eight evaluation metrics, spanning data-oriented and physics-oriented metrics, and finally benchmark ten representative baselines, including state-of-the-art models, pretrained PDE foundation models, and a traditional method. Experiments reveal significant discrepancies between simulated and real-world data, while showing that pretraining with simulated data consistently improves both accuracy and convergence. In this work, we hope to provide insights from real-world data, advancing scientific ML toward bridging the sim-to-real gap and real-world deployment. Our benchmark, datasets, and instructions are available at https://realpdebench.github.io/.

The Markov entropy decomposition (MED) is a recently-proposed, cluster-based simulation method for finite temperature quantum systems with arbitrary geometry. In this paper, we detail numerical algorithms for performing the required steps of the MED, principally solving a minimization problem with a preconditioned Newton's algorithm, as well as how to extract global susceptibilities and thermal responses. We demonstrate the power of the method with the spin-1/2 XXZ model on the 2D square lattice, including the extraction of critical points and details of each phase. Although the method shares some qualitative similarities with exact-diagonalization, we show the MED is both more accurate and significantly more flexible.

Recent rapid advancements in text-to-video (T2V) generation, such as SoRA and Kling, have shown great potential for building world simulators. However, current T2V models struggle to grasp abstract physical principles and generate videos that adhere to physical laws. This challenge arises primarily from a lack of clear guidance on physical information due to a significant gap between abstract physical principles and generation models. To this end, we introduce the World Simulator Assistant (WISA), an effective framework for decomposing and incorporating physical principles into T2V models. Specifically, WISA decomposes physical principles into textual physical descriptions, qualitative physical categories, and quantitative physical properties. To effectively embed these physical attributes into the generation process, WISA incorporates several key designs, including Mixture-of-Physical-Experts Attention (MoPA) and a Physical Classifier, enhancing the model's physics awareness. Furthermore, most existing datasets feature videos where physical phenomena are either weakly represented or entangled with multiple co-occurring processes, limiting their suitability as dedicated resources for learning explicit physical principles. We propose a novel video dataset, WISA-32K, collected based on qualitative physical categories. It consists of 32,000 videos, representing 17 physical laws across three domains of physics: dynamics, thermodynamics, and optics. Experimental results demonstrate that WISA can effectively enhance the compatibility of T2V models with real-world physical laws, achieving a considerable improvement on the VideoPhy benchmark. The visual exhibitions of WISA and WISA-32K are available in the https://360cvgroup.github.io/WISA/.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

We propose using Normalizing Flows as a trainable kernel within the molecular dynamics update of Hamiltonian Monte Carlo (HMC). By learning (invertible) transformations that simplify our dynamics, we can outperform traditional methods at generating independent configurations. We show that, using a carefully constructed network architecture, our approach can be easily scaled to large lattice volumes with minimal retraining effort. The source code for our implementation is publicly available online at https://github.com/nftqcd/fthmc.

We introduce AInsteinBench, a large-scale benchmark for evaluating whether large language model (LLM) agents can operate as scientific computing development agents within real research software ecosystems. Unlike existing scientific reasoning benchmarks which focus on conceptual knowledge, or software engineering benchmarks that emphasize generic feature implementation and issue resolving, AInsteinBench evaluates models in end-to-end scientific development settings grounded in production-grade scientific repositories. The benchmark consists of tasks derived from maintainer-authored pull requests across six widely used scientific codebases, spanning quantum chemistry, quantum computing, molecular dynamics, numerical relativity, fluid dynamics, and cheminformatics. All benchmark tasks are carefully curated through multi-stage filtering and expert review to ensure scientific challenge, adequate test coverage, and well-calibrated difficulty. By leveraging evaluation in executable environments, scientifically meaningful failure modes, and test-driven verification, AInsteinBench measures a model's ability to move beyond surface-level code generation toward the core competencies required for computational scientific research.

Transformers have revolutionized the machine learning landscape, gradually making their way into everyday tasks and equipping our computers with "sparks of intelligence". However, their runtime requirements have prevented them from being broadly deployed on mobile. As personal devices become increasingly powerful and prompt privacy becomes an ever more pressing issue, we explore the current state of mobile execution of Large Language Models (LLMs). To achieve this, we have created our own automation infrastructure, MELT, which supports the headless execution and benchmarking of LLMs on device, supporting different models, devices and frameworks, including Android, iOS and Nvidia Jetson devices. We evaluate popular instruction fine-tuned LLMs and leverage different frameworks to measure their end-to-end and granular performance, tracing their memory and energy requirements along the way. Our analysis is the first systematic study of on-device LLM execution, quantifying performance, energy efficiency and accuracy across various state-of-the-art models and showcases the state of on-device intelligence in the era of hyperscale models. Results highlight the performance heterogeneity across targets and corroborates that LLM inference is largely memory-bound. Quantization drastically reduces memory requirements and renders execution viable, but at a non-negligible accuracy cost. Drawing from its energy footprint and thermal behavior, the continuous execution of LLMs remains elusive, as both factors negatively affect user experience. Last, our experience shows that the ecosystem is still in its infancy, and algorithmic as well as hardware breakthroughs can significantly shift the execution cost. We expect NPU acceleration, and framework-hardware co-design to be the biggest bet towards efficient standalone execution, with the alternative of offloading tailored towards edge deployments.

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative Chemistry oriented benchmark comprising 350 computational chemistry problems across 7 chemistry subfields, which contains analytical chemistry, bio/organic chemistry, general chemistry, inorganic chemistry, physical chemistry, polymer chemistry and quantum chemistry. To systematically evaluate the mathematical reasoning abilities of large language models (LLMs), they are categorized into three tiers: easy, medium, and difficult. Each problem, rooted in realistic chemical scenarios, is structured to prevent heuristic shortcuts and demand explicit numerical reasoning. QCBench enables fine-grained diagnosis of computational weaknesses, reveals model-specific limitations across difficulty levels, and lays the groundwork for future improvements such as domain-adaptive fine-tuning or multi-modal integration. Evaluations on 24 LLMs demonstrate a consistent performance degradation with increasing task complexity, highlighting the current gap between language fluency and scientific computation accuracy. Code for QCBench is available at https://github.com/jiaqingxie/QCBench.

We evaluate AI-assisted generative capabilities on fundamental numerical kernels in high-performance computing (HPC), including AXPY, GEMV, GEMM, SpMV, Jacobi Stencil, and CG. We test the generated kernel codes for a variety of language-supported programming models, including (1) C++ (e.g., OpenMP [including offload], OpenACC, Kokkos, SyCL, CUDA, and HIP), (2) Fortran (e.g., OpenMP [including offload] and OpenACC), (3) Python (e.g., numba, Numba, cuPy, and pyCUDA), and (4) Julia (e.g., Threads, CUDA.jl, AMDGPU.jl, and KernelAbstractions.jl). We use the GitHub Copilot capabilities powered by OpenAI Codex available in Visual Studio Code as of April 2023 to generate a vast amount of implementations given simple <kernel> + <programming model> + <optional hints> prompt variants. To quantify and compare the results, we propose a proficiency metric around the initial 10 suggestions given for each prompt. Results suggest that the OpenAI Codex outputs for C++ correlate with the adoption and maturity of programming models. For example, OpenMP and CUDA score really high, whereas HIP is still lacking. We found that prompts from either a targeted language such as Fortran or the more general-purpose Python can benefit from adding code keywords, while Julia prompts perform acceptably well for its mature programming models (e.g., Threads and CUDA.jl). We expect for these benchmarks to provide a point of reference for each programming model's community. Overall, understanding the convergence of large language models, AI, and HPC is crucial due to its rapidly evolving nature and how it is redefining human-computer interactions.

Any optimization algorithm programming interface can be seen as a black-box function with additional free parameters. In this spirit, simulated annealing (SA) can be implemented in pseudo-code within the dimensions of a single slide with free parameters relating to the annealing schedule. Such an implementation, however, necessarily neglects much of the structure necessary to take advantage of advances in computing resources and algorithmic breakthroughs. Simulated annealing is often introduced in myriad disciplines, from discrete examples like the Traveling Salesman Problem (TSP) to molecular cluster potential energy exploration or even explorations of a protein's configurational space. Theoretical guarantees also demand a stricter structure in terms of statistical quantities, which cannot simply be left to the user. We will introduce several standard paradigms and demonstrate how these can be "lifted" into a unified framework using object-oriented programming in Python. We demonstrate how clean, interoperable, reproducible programming libraries can be used to access and rapidly iterate on variants of Simulated Annealing in a manner which can be extended to serve as a best practices blueprint or design pattern for a data-driven optimization library.

Hybrid AI-HPC workflows combine large-scale simulation, training, high-throughput inference, and tightly coupled, agent-driven control within a single execution campaign. These workflows impose heterogeneous and often conflicting requirements on runtime systems, spanning MPI executables, persistent AI services, fine-grained tasks, and low-latency AI-HPC coupling. Existing systems typically address only subsets of these requirements, limiting their ability to support emerging AI-HPC applications at scale. We present RHAPSODY, a multi-runtime middleware that enables concurrent execution of heterogeneous AI-HPC workloads through uniform abstractions for tasks, services, resources, and execution policies. Rather than replacing existing runtimes, RHAPSODY composes and coordinates them, allowing simulation codes, inference services, and agentic workflows to coexist within a single job allocation on leadership-class HPC platforms. We evaluate RHAPSODY with Dragon and vLLM on multiple HPC systems using representative heterogeneous, inference-at-scale, and tightly coupled AI-HPC workflows. Our results show that RHAPSODY introduces minimal runtime overhead, sustains increasing heterogeneity at scale, achieves near-linear scaling for high-throughput inference workloads, and data- and control-efficient coupling between AI and HPC tasks in agentic workflows.

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.

While machine learning has advanced through massive parallelization, we identify a critical blind spot: some problems are fundamentally sequential. These "inherently serial" problems-from mathematical reasoning to physical simulations to sequential decision-making-require dependent computational steps that cannot be parallelized. Drawing from complexity theory, we formalize this distinction and demonstrate that current parallel-centric architectures face fundamental limitations on such tasks. We argue that recognizing the serial nature of computation holds profound implications on machine learning, model design, hardware development. As AI tackles increasingly complex reasoning, deliberately scaling serial computation-not just parallel computation-is essential for continued progress.

The Sachdev-Ye-Kitaev (SYK) model, known for its strong quantum correlations and chaotic behavior, serves as a key platform for quantum gravity studies. However, variationally preparing thermal states on near-term quantum processors for large systems (N>12, where N is the number of Majorana fermions) presents a significant challenge due to the rapid growth in the complexity of parameterized quantum circuits. This paper addresses this challenge by integrating reinforcement learning (RL) with convolutional neural networks, employing an iterative approach to optimize the quantum circuit and its parameters. The refinement process is guided by a composite reward signal derived from entropy and the expectation values of the SYK Hamiltonian. This approach reduces the number of CNOT gates by two orders of magnitude for systems Ngeq12 compared to traditional methods like first-order Trotterization. We demonstrate the effectiveness of the RL framework in both noiseless and noisy quantum hardware environments, maintaining high accuracy in thermal state preparation. This work advances a scalable, RL-based framework with applications for quantum gravity studies and out-of-time-ordered thermal correlators computation in quantum many-body systems on near-term quantum hardware. The code is available at https://github.com/Aqasch/solving_SYK_model_with_RL.

Code Large Language Models (CodeLLMs) are increasingly used in code generation tasks across a wide range of applications. However, their performance is often inconsistent across different programming languages (PLs), with low-resource PLs suffering the most due to limited training data. In this paper, we present CodeChemist, a novel and efficient framework for test-time scaling that enables functional knowledge transfer from high-resource to low-resource PLs using generated test cases. CodeChemist first generates and executes code in high-resource PLs to create test cases that encapsulate functional knowledge. It then uses multi-temperature hedged sampling to generate code snippets in the low-resource PL and selects the best one based on the pass rate of the test cases. Our extensive experiments show that CodeChemist outperforms existing test-time scaling approaches, boosting the performance of code generation for low-resource PLs without requiring any model retraining.

Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for MAterials design (LLEMA), a unified framework that couples the scientific knowledge embedded in large language models with chemistry-informed evolutionary rules and memory-based refinement. At each iteration, an LLM proposes crystallographically specified candidates under explicit property constraints; a surrogate-augmented oracle estimates physicochemical properties; and a multi-objective scorer updates success/failure memories to guide subsequent generations. Evaluated on 14 realistic tasks spanning electronics, energy, coatings, optics, and aerospace, LLEMA discovers candidates that are chemically plausible, thermodynamically stable, and property-aligned, achieving higher hit-rates and stronger Pareto fronts than generative and LLM-only baselines. Ablation studies confirm the importance of rule-guided generation, memory-based refinement, and surrogate prediction. By enforcing synthesizability and multi-objective trade-offs, LLEMA delivers a principled pathway to accelerate practical materials discovery. Code: https://github.com/scientific-discovery/LLEMA

Autonomous scientific discovery with large language model (LLM)-based agents has recently made substantial progress, demonstrating the ability to automate end-to-end research workflows. However, existing systems largely rely on runtime-centric execution paradigms, repeatedly reading, summarizing, and reasoning over large volumes of scientific literature online. This on-the-spot computation strategy incurs high computational cost, suffers from context window limitations, and often leads to brittle reasoning and hallucination. We propose Idea2Story, a pre-computation-driven framework for autonomous scientific discovery that shifts literature understanding from online reasoning to offline knowledge construction. Idea2Story continuously collects peer-reviewed papers together with their review feedback, extracts core methodological units, composes reusable research patterns, and organizes them into a structured methodological knowledge graph. At runtime, underspecified user research intents are aligned to established research paradigms, enabling efficient retrieval and reuse of high-quality research patterns instead of open-ended generation and trial-and-error. By grounding research planning and execution in a pre-built knowledge graph, Idea2Story alleviates the context window bottleneck of LLMs and substantially reduces repeated runtime reasoning over literature. We conduct qualitative analyses and preliminary empirical studies demonstrating that Idea2Story can generate coherent, methodologically grounded, and novel research patterns, and can produce several high-quality research demonstrations in an end-to-end setting. These results suggest that offline knowledge construction provides a practical and scalable foundation for reliable autonomous scientific discovery.

Generative Pre-trained Transformer (GPT) architectures are the most popular design for language modeling. Energy-based modeling is a different paradigm that views inference as a dynamical process operating on an energy landscape. We propose a minimal modification of the GPT setting to unify it with the EBM framework. The inference step of our model, which we call eNeRgy-GPT (NRGPT), is conceptualized as an exploration of the tokens on the energy landscape. We prove, and verify empirically, that under certain circumstances this exploration becomes gradient descent, although they don't necessarily lead to the best performing models. We demonstrate that our model performs well for simple language (Shakespeare dataset), algebraic ListOPS tasks, and richer settings such as OpenWebText language modeling. We also observe that our models may be more resistant to overfitting, doing so only during very long training.

Climate-economic modeling under uncertainty presents significant computational challenges that may limit policymakers' ability to address climate change effectively. This paper explores neural network-based approaches for solving high-dimensional optimal control problems arising from models that incorporate ambiguity aversion in climate mitigation decisions. We develop a continuous-time endogenous-growth economic model that accounts for multiple mitigation pathways, including emission-free capital and carbon intensity reductions. Given the inherent complexity and high dimensionality of these models, traditional numerical methods become computationally intractable. We benchmark several neural network architectures against finite-difference generated solutions, evaluating their ability to capture the dynamic interactions between uncertainty, technology transitions, and optimal climate policy. Our findings demonstrate that appropriate neural architecture selection significantly impacts both solution accuracy and computational efficiency when modeling climate-economic systems under uncertainty. These methodological advances enable more sophisticated modeling of climate policy decisions, allowing for better representation of technology transitions and uncertainty-critical elements for developing effective mitigation strategies in the face of climate change.

Neural inductive program synthesis is a task generating instructions that can produce desired outputs from given inputs. In this paper, we focus on the generation of a chunk of assembly code that can be executed to match a state change inside the CPU and RAM. We develop a neural program synthesis algorithm, AutoAssemblet, learned via self-learning reinforcement learning that explores the large code space efficiently. Policy networks and value networks are learned to reduce the breadth and depth of the Monte Carlo Tree Search, resulting in better synthesis performance. We also propose an effective multi-entropy policy sampling technique to alleviate online update correlations. We apply AutoAssemblet to basic programming tasks and show significant higher success rates compared to several competing baselines.

Evaluating the scientific discovery capabilities of large language model based agents, particularly how they cope with varying environmental complexity and utilize prior knowledge, requires specialized benchmarks currently lacking in the landscape. To address this gap, we introduce PhysGym, a novel benchmark suite and simulation platform for rigorously assessing LLM-based scientific reasoning in interactive physics environments. PhysGym's primary contribution lies in its sophisticated control over the level of prior knowledge provided to the agent. This allows researchers to dissect agent performance along axes including the complexity of the problem and the prior knowledge levels. The benchmark comprises a suite of interactive simulations, where agents must actively probe environments, gather data sequentially under constraints and formulate hypotheses about underlying physical laws. PhysGym provides standardized evaluation protocols and metrics for assessing hypothesis accuracy and model fidelity. We demonstrate the benchmark's utility by presenting results from baseline LLMs, showcasing its ability to differentiate capabilities based on varying priors and task complexity.

Large language model (LLM)-powered agents are increasingly used to plan and execute scientific workflows, yet most research cyberinfrastructure (CI) exposes heterogeneous APIs and implements security models that present barriers for use by agents. We report on our experience using the Model Context Protocol (MCP) as a unifying interface that makes research capabilities discoverable, invokable, and composable. Our approach is pragmatic: we implement thin MCP servers over mature services, including Globus Transfer, Compute, and Search; status APIs exposed by computing facilities; Octopus event fabric; and domain-specific tools such as Garden and Galaxy. We use case studies in computational chemistry, bioinformatics, quantum chemistry, and filesystem monitoring to illustrate how this MCP-oriented architecture can be used in practice. We distill lessons learned and outline open challenges in evaluation and trust for agent-led science.

Scaling has been critical in improving model performance and generalization in machine learning. It involves how a model's performance changes with increases in model size or input data, as well as how efficiently computational resources are utilized to support this growth. Despite successes in other areas, the study of scaling in Neural Network Interatomic Potentials (NNIPs) remains limited. NNIPs act as surrogate models for ab initio quantum mechanical calculations. The dominant paradigm here is to incorporate many physical domain constraints into the model, such as rotational equivariance. We contend that these complex constraints inhibit the scaling ability of NNIPs, and are likely to lead to performance plateaus in the long run. In this work, we take an alternative approach and start by systematically studying NNIP scaling strategies. Our findings indicate that scaling the model through attention mechanisms is efficient and improves model expressivity. These insights motivate us to develop an NNIP architecture designed for scalability: the Efficiently Scaled Attention Interatomic Potential (EScAIP). EScAIP leverages a multi-head self-attention formulation within graph neural networks, applying attention at the neighbor-level representations. Implemented with highly-optimized attention GPU kernels, EScAIP achieves substantial gains in efficiency--at least 10x faster inference, 5x less memory usage--compared to existing NNIPs. EScAIP also achieves state-of-the-art performance on a wide range of datasets including catalysts (OC20 and OC22), molecules (SPICE), and materials (MPTrj). We emphasize that our approach should be thought of as a philosophy rather than a specific model, representing a proof-of-concept for developing general-purpose NNIPs that achieve better expressivity through scaling, and continue to scale efficiently with increased computational resources and training data.

Collective motion in fish schools exemplifies emergent self-organization in active matter systems, yet computational tools for simulating and analyzing these dynamics remain fragmented across research groups. We present dewi-kadita, an open-source Python library implementing the three-dimensional Couzin zone-based model with comprehensive entropy diagnostics tailored for marine collective behavior research. The library introduces seven information-theoretic metrics -- school cohesion entropy, polarization entropy, depth stratification entropy, angular momentum entropy, nearest-neighbor entropy, velocity correlation entropy, and school shape entropy -- that characterize distinct organizational features inaccessible to classical order parameters. These metrics combine into an Oceanic Schooling Index (OSI) providing a single scalar measure of collective disorder. Validation across four canonical configurations (swarm, torus, dynamic parallel, highly parallel) confirms correct reproduction of known phase behaviors: the swarm maintains disorder with polarization P < 0.1 and OSI approx 0.71, while the highly parallel state achieves P = 0.998 with OSI = 0.24 and velocity correlation entropy vanishing to zero. The entropy framework successfully discriminates the torus and dynamic parallel configurations that exhibit comparable order parameter magnitudes through different organizational mechanisms. Numba just-in-time (JIT) compilation accelerates pairwise interaction calculations by 10--100times, enabling simulations of 150--250 agents over 1000--2000 time steps within five minutes on standard workstation hardware. NetCDF4 output ensures interoperability with oceanographic analysis tools. The library addresses the need for standardized, reproducible infrastructure in collective behavior modeling analogous to established molecular dynamics codes.

Rigorous performance evaluation is essential for developing robust algorithms for high-throughput computational chemistry. Traditional benchmarking, however, often struggles to account for system-specific variability, making it difficult to form actionable conclusions. We present a Bayesian hierarchical modeling framework that rigorously quantifies performance metrics and their uncertainty, enabling a nuanced comparison of algorithmic strategies. We apply this framework to analyze the Dimer method, comparing Conjugate Gradient (CG) and L-BFGS rotation optimizers, with and without the removal of external rotations, across a benchmark of 500 molecular systems. Our analysis confirms that CG offers higher overall robustness than L-BFGS in this context. While the theoretically-motivated removal of external rotations led to higher computational cost (>40% more energy and force calls) for most systems in this set, our models also reveal a subtle interplay, hinting that this feature may improve the reliability of the L-BFGS optimizer. Rather than identifying a single superior method, our findings support the design of adaptive "chain of methods" workflows. This work showcases how a robust statistical paradigm can move beyond simple performance rankings to inform the intelligent, context-dependent application of computational chemistry methods.

The remarkable performance of models like the OpenAI o1 can be attributed to their ability to emulate human-like long-time thinking during inference. These models employ extended chain-of-thought (CoT) processes, exploring multiple strategies to enhance problem-solving capabilities. However, a critical question remains: How to intelligently and efficiently scale computational resources during testing. This paper presents the first comprehensive study on the prevalent issue of overthinking in these models, where excessive computational resources are allocated for simple problems with minimal benefit. We introduce novel efficiency metrics from both outcome and process perspectives to evaluate the rational use of computational resources by o1-like models. Using a self-training paradigm, we propose strategies to mitigate overthinking, streamlining reasoning processes without compromising accuracy. Experimental results show that our approach successfully reduces computational overhead while preserving model performance across a range of testsets with varying difficulty levels, such as GSM8K, MATH500, GPQA, and AIME.

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.

As the adoption of Generative AI in real-world services grow explosively, energy has emerged as a critical bottleneck resource. However, energy remains a metric that is often overlooked, under-explored, or poorly understood in the context of building ML systems. We present the ML.ENERGY Benchmark, a benchmark suite and tool for measuring inference energy consumption under realistic service environments, and the corresponding ML.ENERGY Leaderboard, which have served as a valuable resource for those hoping to understand and optimize the energy consumption of their generative AI services. In this paper, we explain four key design principles for benchmarking ML energy we have acquired over time, and then describe how they are implemented in the ML.ENERGY Benchmark. We then highlight results from the latest iteration of the benchmark, including energy measurements of 40 widely used model architectures across 6 different tasks, case studies of how ML design choices impact energy consumption, and how automated optimization recommendations can lead to significant (sometimes more than 40%) energy savings without changing what is being computed by the model. The ML.ENERGY Benchmark is open-source and can be easily extended to various customized models and application scenarios.

We describe Qiskit, a software development kit for quantum information science. We discuss the key design decisions that have shaped its development, and examine the software architecture and its core components. We demonstrate an end-to-end workflow for solving a problem in condensed matter physics on a quantum computer that serves to highlight some of Qiskit's capabilities, for example the representation and optimization of circuits at various abstraction levels, its scalability and retargetability to new gates, and the use of quantum-classical computations via dynamic circuits. Lastly, we discuss some of the ecosystem of tools and plugins that extend Qiskit for various tasks, and the future ahead.

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.

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.

Novel machine learning methods for tabular data generation are often developed on small datasets which do not match the scale required for scientific applications. We investigate a recent proposal to use XGBoost as the function approximator in diffusion and flow-matching models on tabular data, which proved to be extremely memory intensive, even on tiny datasets. In this work, we conduct a critical analysis of the existing implementation from an engineering perspective, and show that these limitations are not fundamental to the method; with better implementation it can be scaled to datasets 370x larger than previously used. Our efficient implementation also unlocks scaling models to much larger sizes which we show directly leads to improved performance on benchmark tasks. We also propose algorithmic improvements that can further benefit resource usage and model performance, including multi-output trees which are well-suited to generative modeling. Finally, we present results on large-scale scientific datasets derived from experimental particle physics as part of the Fast Calorimeter Simulation Challenge. Code is available at https://github.com/layer6ai-labs/calo-forest.

LLMs have transformed NLP, yet deploying them on edge devices poses great carbon challenges. Prior estimators remain incomplete, neglecting peripheral energy use, distinct prefill/decode behaviors, and SoC design complexity. This paper presents CO2-Meter, a unified framework for estimating operational and embodied carbon in LLM edge inference. Contributions include: (1) equation-based peripheral energy models and datasets; (2) a GNN-based predictor with phase-specific LLM energy data; (3) a unit-level embodied carbon model for SoC bottleneck analysis; and (4) validation showing superior accuracy over prior methods. Case studies show CO2-Meter's effectiveness in identifying carbon hotspots and guiding sustainable LLM design on edge platforms. Source code: https://github.com/fuzhenxiao/CO2-Meter

Large language models (LLMs) have transformed software development through code generation capabilities, yet their effectiveness for high-performance computing (HPC) remains limited. HPC code requires specialized optimizations for parallelism, memory efficiency, and architecture-specific considerations that general-purpose LLMs often overlook. We present MARCO (Multi-Agent Reactive Code Optimizer), a novel framework that enhances LLM-generated code for HPC through a specialized multi-agent architecture. MARCO employs separate agents for code generation and performance evaluation, connected by a feedback loop that progressively refines optimizations. A key innovation is MARCO's web-search component that retrieves real-time optimization techniques from recent conference proceedings and research publications, bridging the knowledge gap in pre-trained LLMs. Our extensive evaluation on the LeetCode 75 problem set demonstrates that MARCO achieves a 14.6\% average runtime reduction compared to Claude 3.5 Sonnet alone, while the integration of the web-search component yields a 30.9\% performance improvement over the base MARCO system. These results highlight the potential of multi-agent systems to address the specialized requirements of high-performance code generation, offering a cost-effective alternative to domain-specific model fine-tuning.

The burgeoning field of Large Language Models (LLMs), exemplified by sophisticated models like OpenAI's ChatGPT, represents a significant advancement in artificial intelligence. These models, however, bring forth substantial challenges in the high consumption of computational, memory, energy, and financial resources, especially in environments with limited resource capabilities. This survey aims to systematically address these challenges by reviewing a broad spectrum of techniques designed to enhance the resource efficiency of LLMs. We categorize methods based on their optimization focus: computational, memory, energy, financial, and network resources and their applicability across various stages of an LLM's lifecycle, including architecture design, pretraining, finetuning, and system design. Additionally, the survey introduces a nuanced categorization of resource efficiency techniques by their specific resource types, which uncovers the intricate relationships and mappings between various resources and corresponding optimization techniques. A standardized set of evaluation metrics and datasets is also presented to facilitate consistent and fair comparisons across different models and techniques. By offering a comprehensive overview of the current sota and identifying open research avenues, this survey serves as a foundational reference for researchers and practitioners, aiding them in developing more sustainable and efficient LLMs in a rapidly evolving landscape.

Diffusion models may be formulated as a time-indexed sequence of energy-based models, where the score corresponds to the negative gradient of an energy function. As opposed to learning the score directly, an energy parameterization is attractive as the energy itself can be used to control generation via Monte Carlo samplers. Architectural constraints and training instability in energy parameterized models have so far yielded inferior performance compared to directly approximating the score or denoiser. We address these deficiencies by introducing a novel training regime for the energy function through distillation of pre-trained diffusion models, resembling a Helmholtz decomposition of the score vector field. We further showcase the synergies between energy and score by casting the diffusion sampling procedure as a Feynman Kac model where sampling is controlled using potentials from the learnt energy functions. The Feynman Kac model formalism enables composition and low temperature sampling through sequential Monte Carlo.

The recent progress of AI can be largely attributed to large language models (LLMs). However, their escalating memory requirements introduce challenges for machine learning (ML) researchers and engineers. Addressing this requires developers to partition a large model to distribute it across multiple GPUs or TPUs. This necessitates considerable coding and intricate configuration efforts with existing model parallel tools, such as Megatron-LM, DeepSpeed, and Alpa. These tools require users' expertise in machine learning systems (MLSys), creating a bottleneck in LLM development, particularly for developers without MLSys background. In this work, we present Redco, a lightweight and user-friendly tool crafted to automate distributed training and inference for LLMs, as well as to simplify ML pipeline development. The design of Redco emphasizes two key aspects. Firstly, to automate model parallism, our study identifies two straightforward rules to generate tensor parallel strategies for any given LLM. Integrating these rules into Redco facilitates effortless distributed LLM training and inference, eliminating the need of additional coding or complex configurations. We demonstrate the effectiveness by applying Redco on a set of LLM architectures, such as GPT-J, LLaMA, T5, and OPT, up to the size of 66B. Secondly, we propose a mechanism that allows for the customization of diverse ML pipelines through the definition of merely three functions, eliminating redundant and formulaic code like multi-host related processing. This mechanism proves adaptable across a spectrum of ML algorithms, from foundational language modeling to complex algorithms like meta-learning and reinforcement learning. Consequently, Redco implementations exhibit much fewer code lines compared to their official counterparts.

Large transformer models display promising performance on a wide range of natural language processing (NLP) tasks. Although the AI community has expanded the model scale to the trillion parameter level, the practical deployment of 10-100 billion parameter models is still uncertain due to the latency, throughput, and memory constraints. In this paper, we proposed EnergonAI to solve the challenges of the efficient deployment of 10-100 billion parameter transformer models on single- or multi-GPU systems. EnergonAI adopts a hierarchy-controller system architecture to coordinate multiple devices and efficiently support different parallel patterns. It delegates the execution of sub-models to multiple workers in the single-controller style and applies tensor parallelism and pipeline parallelism among the workers in a multi-controller style. Upon the novel architecture, we propose three techniques, i.e. non-blocking pipeline parallelism, distributed redundant computation elimination, and peer memory pooling. EnergonAI enables the users to program complex parallel code the same as a serial one. Compared with the FasterTransformer, we have proven that EnergonAI has superior performance on latency and throughput. In our experiments, EnergonAI can achieve 37% latency reduction in tensor parallelism, 10% scalability improvement in pipeline parallelism, and it improves the model scale inferred on a single GPU by using a larger heterogeneous memory space at cost of limited performance reduction.

We develop a data-driven deep neural operator framework to approximate multiple output states for a diesel engine and generate real-time predictions with reasonable accuracy. As emission norms become more stringent, the need for fast and accurate models that enable analysis of system behavior have become an essential requirement for system development. The fast transient processes involved in the operation of a combustion engine make it difficult to develop accurate physics-based models for such systems. As an alternative to physics based models, we develop an operator-based regression model (DeepONet) to learn the relevant output states for a mean-value gas flow engine model using the engine operating conditions as input variables. We have adopted a mean-value model as a benchmark for comparison, simulated using Simulink. The developed approach necessitates using the initial conditions of the output states to predict the accurate sequence over the temporal domain. To this end, a sequence-to-sequence approach is embedded into the proposed framework. The accuracy of the model is evaluated by comparing the prediction output to ground truth generated from Simulink model. The maximum mathcal L_2 relative error observed was approximately 6.5%. The sensitivity of the DeepONet model is evaluated under simulated noise conditions and the model shows relatively low sensitivity to noise. The uncertainty in model prediction is further assessed by using a mean ensemble approach. The worst-case error at the (mu + 2sigma) boundary was found to be 12%. The proposed framework provides the ability to predict output states in real-time and enables data-driven learning of complex input-output operator mapping. As a result, this model can be applied during initial development stages, where accurate models may not be available.

We rethink test-time scaling laws from a practical efficiency perspective, revealing that the effectiveness of smaller models is significantly overestimated. Prior work, grounded in compute-optimality, overlooks critical memory access bottlenecks introduced by inference-time strategies (e.g., Best-of-N, long CoTs). Our holistic analysis, spanning models from 0.6B to 32B parameters, reveals a new Kinetics Scaling Law that better guides resource allocation by incorporating both computation and memory access costs. Kinetics Scaling Law suggests that test-time compute is more effective when used on models above a threshold than smaller ones. A key reason is that in TTS, attention, rather than parameter count, emerges as the dominant cost factor. Motivated by this, we propose a new scaling paradigm centered on sparse attention, which lowers per-token cost and enables longer generations and more parallel samples within the same resource budget. Empirically, we show that sparse attention models consistently outperform dense counterparts, achieving over 60 points gains in low-cost regimes and over 5 points gains in high-cost regimes for problem-solving accuracy on AIME, encompassing evaluations on state-of-the-art MoEs. These results suggest that sparse attention is essential for realizing the full potential of test-time scaling because, unlike training, where parameter scaling saturates, test-time accuracy continues to improve through increased generation. The code is available at https://github.com/Infini-AI-Lab/Kinetics.

As mathematical computing becomes more democratized in high-level languages, high-performance symbolic-numeric systems are necessary for domain scientists and engineers to get the best performance out of their machine without deep knowledge of code optimization. Naturally, users need different term types either to have different algebraic properties for them, or to use efficient data structures. To this end, we developed Symbolics.jl, an extendable symbolic system which uses dynamic multiple dispatch to change behavior depending on the domain needs. In this work we detail an underlying abstract term interface which allows for speed without sacrificing generality. We show that by formalizing a generic API on actions independent of implementation, we can retroactively add optimized data structures to our system without changing the pre-existing term rewriters. We showcase how this can be used to optimize term construction and give a 113x acceleration on general symbolic transformations. Further, we show that such a generic API allows for complementary term-rewriting implementations. We demonstrate the ability to swap between classical term-rewriting simplifiers and e-graph-based term-rewriting simplifiers. We showcase an e-graph ruleset which minimizes the number of CPU cycles during expression evaluation, and demonstrate how it simplifies a real-world reaction-network simulation to halve the runtime. Additionally, we show a reaction-diffusion partial differential equation solver which is able to be automatically converted into symbolic expressions via multiple dispatch tracing, which is subsequently accelerated and parallelized to give a 157x simulation speedup. Together, this presents Symbolics.jl as a next-generation symbolic-numeric computing environment geared towards modeling and simulation.

The rapid evolution of large language models (LLMs) has unlocked their capabilities in advanced reasoning tasks like mathematical problem-solving, code generation, and legal analysis. Central to this progress are inference-time reasoning algorithms, which refine outputs by exploring multiple solution paths, at the cost of increasing compute demands and response latencies. Existing serving systems fail to adapt to the scaling behaviors of these algorithms or the varying difficulty of queries, leading to inefficient resource use and unmet latency targets. We present Dynasor, a system that optimizes inference-time compute for LLM reasoning queries. Unlike traditional engines, Dynasor tracks and schedules requests within reasoning queries and uses Certaindex, a proxy that measures statistical reasoning progress based on model certainty, to guide compute allocation dynamically. Dynasor co-adapts scheduling with reasoning progress: it allocates more compute to hard queries, reduces compute for simpler ones, and terminates unpromising queries early, balancing accuracy, latency, and cost. On diverse datasets and algorithms, Dynasor reduces compute by up to 50% in batch processing and sustaining 3.3x higher query rates or 4.7x tighter latency SLOs in online serving.

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.

Configuring computational fluid dynamics (CFD) simulations typically demands extensive domain expertise, limiting broader access. Although large language models (LLMs) have advanced scientific computing, their use in automating CFD workflows is underdeveloped. We introduce a novel approach centered on domain-specific LLM adaptation. By fine-tuning Qwen2.5-7B-Instruct on NL2FOAM, our custom dataset of 28716 natural language-to-OpenFOAM configuration pairs with chain-of-thought (CoT) annotations, we enable direct translation from natural language descriptions to executable CFD setups. A multi-agent framework orchestrates the process, autonomously verifying inputs, generating configurations, running simulations, and correcting errors. Evaluation on a benchmark of 21 diverse flow cases demonstrates state-of-the-art performance, achieving 88.7% solution accuracy and 82.6% first-attempt success rate. This significantly outperforms larger general-purpose models like Qwen2.5-72B-Instruct, DeepSeek-R1, and Llama3.3-70B-Instruct, while also requiring fewer correction iterations and maintaining high computational efficiency. The results highlight the critical role of domain-specific adaptation in deploying LLM assistants for complex engineering workflows. Our code and fine-tuned model have been deposited at https://github.com/YYgroup/AutoCFD.

Modern deep learning applications require increasingly more compute to train state-of-the-art models. To address this demand, large corporations and institutions use dedicated High-Performance Computing clusters, whose construction and maintenance are both environmentally costly and well beyond the budget of most organizations. As a result, some research directions become the exclusive domain of a few large industrial and even fewer academic actors. To alleviate this disparity, smaller groups may pool their computational resources and run collaborative experiments that benefit all participants. This paradigm, known as grid- or volunteer computing, has seen successful applications in numerous scientific areas. However, using this approach for machine learning is difficult due to high latency, asymmetric bandwidth, and several challenges unique to volunteer computing. In this work, we carefully analyze these constraints and propose a novel algorithmic framework designed specifically for collaborative training. We demonstrate the effectiveness of our approach for SwAV and ALBERT pretraining in realistic conditions and achieve performance comparable to traditional setups at a fraction of the cost. Finally, we provide a detailed report of successful collaborative language model pretraining with 40 participants.

While recent AI-for-math has made strides in pure mathematics, areas of applied mathematics, particularly PDEs, remain underexplored despite their significant real-world applications. We present PDE-Controller, a framework that enables large language models (LLMs) to control systems governed by partial differential equations (PDEs). Our approach enables LLMs to transform informal natural language instructions into formal specifications, and then execute reasoning and planning steps to improve the utility of PDE control. We build a holistic solution comprising datasets (both human-written cases and 2 million synthetic samples), math-reasoning models, and novel evaluation metrics, all of which require significant effort. Our PDE-Controller significantly outperforms prompting the latest open-source and GPT models in reasoning, autoformalization, and program synthesis, achieving up to a 62% improvement in utility gain for PDE control. By bridging the gap between language generation and PDE systems, we demonstrate the potential of LLMs in addressing complex scientific and engineering challenges. We will release all data, model checkpoints, and code at https://pde-controller.github.io/.

With the rise of reasoning language models and test-time scaling methods as a paradigm for improving model performance, substantial computation is often required to generate multiple candidate sequences from the same prompt. This enables exploration of different reasoning paths toward the correct solution, however, allocates the same compute budget for each prompt. Grounded on the assumption that different prompts carry different degrees of complexity, and thus different computation needs, we propose EAGer, a training-free generation method that leverages model uncertainty through token-wise entropy distribution to reduce redundant computation and concurrently improve overall performance. EAGer allows branching to multiple reasoning paths only in the presence of high-entropy tokens, and then reallocates the saved compute budget to the instances where exploration of alternative paths is most needed. We find that across multiple open-source models on complex reasoning benchmarks such as AIME 2025, EAGer can reallocate the budget without accessing target labels, achieving the best efficiency-performance trade-off in terms of reasoning length and Pass@k. When target labels are accessible, EAGer generates up to 65% fewer tokens (hence saving compute) and achieves up to 37% improvement in Pass@k compared to the Full Parallel Sampling.

The free energy principle, and its corollary active inference, constitute a bio-inspired theory that assumes biological agents act to remain in a restricted set of preferred states of the world, i.e., they minimize their free energy. Under this principle, biological agents learn a generative model of the world and plan actions in the future that will maintain the agent in an homeostatic state that satisfies its preferences. This framework lends itself to being realized in silico, as it comprehends important aspects that make it computationally affordable, such as variational inference and amortized planning. In this work, we investigate the tool of deep learning to design and realize artificial agents based on active inference, presenting a deep-learning oriented presentation of the free energy principle, surveying works that are relevant in both machine learning and active inference areas, and discussing the design choices that are involved in the implementation process. This manuscript probes newer perspectives for the active inference framework, grounding its theoretical aspects into more pragmatic affairs, offering a practical guide to active inference newcomers and a starting point for deep learning practitioners that would like to investigate implementations of the free energy principle.

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.

The human brain is a complex spiking neural network (SNN) that learns multimodal signals in a zero-shot manner by generalizing existing knowledge. Remarkably, the brain achieves this with minimal power consumption, using event-based signals that propagate within its structure. However, mimicking the human brain in neuromorphic hardware presents both hardware and software challenges. Hardware limitations, such as the slowdown of Moore's law and the von Neumann bottleneck, hinder the efficiency of digital computers. On the software side, SNNs are known for their difficult training, especially when learning multimodal signals. To overcome these challenges, we propose a hardware-software co-design that combines a fixed and random liquid state machine (LSM) SNN encoder with trainable artificial neural network (ANN) projections. The LSM is physically implemented using analogue resistive memory, leveraging the inherent stochasticity of resistive switching to generate random weights. This highly efficient and nanoscale in-memory computing approach effectively addresses the von Neumann bottleneck and the slowdown of Moore's law. The ANN projections are implemented digitally, allowing for easy optimization using contrastive loss, which helps to overcome the difficulties associated with SNN training. We experimentally implement this co-design on a 40nm 256Kb in-memory computing macro. We first demonstrate LSM-based event encoding through supervised classification and linear probing on the N-MNIST and N-TIDIGITS datasets.

We show that transformer-based large language models are computationally universal when augmented with an external memory. Any deterministic language model that conditions on strings of bounded length is equivalent to a finite automaton, hence computationally limited. However, augmenting such models with a read-write memory creates the possibility of processing arbitrarily large inputs and, potentially, simulating any algorithm. We establish that an existing large language model, Flan-U-PaLM 540B, can be combined with an associative read-write memory to exactly simulate the execution of a universal Turing machine, U_{15,2}. A key aspect of the finding is that it does not require any modification of the language model weights. Instead, the construction relies solely on designing a form of stored instruction computer that can subsequently be programmed with a specific set of prompts.

Large Language Models (LLMs) are widely used for code generation. However, commercial models like ChatGPT require significant computing power, which leads to high energy use and carbon emissions. This has raised concerns about their environmental impact. In this study, we evaluate open-source Small Language Models (SLMs) trained explicitly for code generation and compare their performance and energy efficiency against large LLMs and efficient human-written Python code. The goal is to investigate whether SLMs can match the performance of LLMs on certain types of programming problems while producing more energy-efficient code. We evaluate 150 coding problems from LeetCode, evenly distributed across three difficulty levels: easy, medium, and hard. Our comparison includes three small open-source models, StableCode-3B, StarCoderBase-3B, and Qwen2.5-Coder-3B-Instruct, and two large commercial models, GPT-4.0 and DeepSeek-Reasoner. The generated code is evaluated using four key metrics: run-time, memory usage, energy consumption, and correctness. We use human-written solutions as a baseline to assess the quality and efficiency of the model-generated code. Results indicate that LLMs achieve the highest correctness across all difficulty levels, but SLMs are often more energy-efficient when their outputs are correct. In over 52% of the evaluated problems, SLMs consumed the same or less energy than LLMs.

As Software Engineering enters its new era (SE 3.0), AI coding agents increasingly automate software development workflows. However, it remains unclear how exactly these agents recognize and address software energy concerns-an issue growing in importance due to large-scale data centers, energy-hungry language models, and battery-constrained devices. In this paper, we examined the energy awareness of agent-authored pull requests (PRs) using a publicly available dataset. We identified 216 energy-explicit PRs and conducted a thematic analysis, deriving a taxonomy of energy-aware work. Our further analysis of the applied optimization techniques shows that most align with established research recommendations. Although building and running these agents is highly energy intensive, encouragingly, the results indicate that they exhibit energy awareness when generating software artifacts. However, optimization-related PRs are accepted less frequently than others, largely due to their negative impact on maintainability.

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.

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.

As LLMs advance their reasoning capabilities about the physical world, the absence of rigorous benchmarks for evaluating their ability to generate scientifically valid physical models has become a critical gap. Computational mechanics, which develops and applies mathematical models and numerical methods to predict the behavior of physical systems under forces, deformation, and constraints, provides an ideal foundation for structured scientific reasoning evaluation. Problems follow clear mathematical structure, enforce strict physical and numerical constraints, and support objective verification. The discipline requires constructing explicit models of physical systems and reasoning about geometry, spatial relationships, and material behavior, connecting directly to emerging AI goals in physical reasoning and world modeling. We introduce FEM-Bench, a computational mechanics benchmark designed to evaluate the ability of LLMs to generate correct finite element method (FEM) and related code. FEM-Bench 2025 contains a suite of introductory but nontrivial tasks aligned with material from a first graduate course on computational mechanics. These tasks capture essential numerical and physical modeling challenges while representing only a small fraction of the complexity present in the discipline. Despite their simplicity, state-of-the-art LLMs do not reliably solve all of them. In a five attempt run, the best performing model at function writing, Gemini 3 Pro, completed 30/33 tasks at least once and 26/33 tasks all five times. The best performing model at unit test writing, GPT-5, had an Average Joint Success Rate of 73.8%. Other popular models showed broad performance variation. FEM-Bench establishes a structured foundation for evaluating AI-generated scientific code, and future iterations will incorporate increasingly sophisticated tasks to track progress as models evolve.

Accurate and efficient physical simulations are essential in science and engineering, yet traditional numerical solvers face significant challenges in computational cost when handling simulations across dynamic scenarios involving complex geometries, varying boundary/initial conditions, and diverse physical parameters. While deep learning offers promising alternatives, existing methods often struggle with flexibility and generalization, particularly on unstructured meshes, which significantly limits their practical applicability. To address these challenges, we propose PhysGTO, an efficient Graph-Transformer Operator for learning physical dynamics through explicit manifold embeddings in both physical and latent spaces. In the physical space, the proposed Unified Graph Embedding module aligns node-level conditions and constructs sparse yet structure-preserving graph connectivity to process heterogeneous inputs. In the latent space, PhysGTO integrates a lightweight flux-oriented message-passing scheme with projection-inspired attention to capture local and global dependencies, facilitating multilevel interactions among complex physical correlations. This design ensures linear complexity relative to the number of mesh points, reducing both the number of trainable parameters and computational costs in terms of floating-point operations (FLOPs), and thereby allowing efficient inference in real-time applications. We introduce a comprehensive benchmark spanning eleven datasets, covering problems with unstructured meshes, transient flow dynamics, and large-scale 3D geometries. PhysGTO consistently achieves state-of-the-art accuracy while significantly reducing computational costs, demonstrating superior flexibility, scalability, and generalization in a wide range of simulation tasks.

We present GSPMD, an automatic, compiler-based parallelization system for common machine learning computations. It allows users to write programs in the same way as for a single device, then give hints through a few annotations on how to distribute tensors, based on which GSPMD will parallelize the computation. Its representation of partitioning is simple yet general, allowing it to express different or mixed paradigms of parallelism on a wide variety of models. GSPMD infers the partitioning for every operator based on limited user annotations, making it convenient to scale existing single-device programs. It solves several technical challenges for production usage, allowing GSPMD to achieve 50% to 62% compute utilization on up to 2048 Cloud TPUv3 cores for models with up to one trillion parameters.

Machine learning-based modeling of physical systems has experienced increased interest in recent years. Despite some impressive progress, there is still a lack of benchmarks for Scientific ML that are easy to use but still challenging and representative of a wide range of problems. We introduce PDEBench, a benchmark suite of time-dependent simulation tasks based on Partial Differential Equations (PDEs). PDEBench comprises both code and data to benchmark the performance of novel machine learning models against both classical numerical simulations and machine learning baselines. Our proposed set of benchmark problems contribute the following unique features: (1) A much wider range of PDEs compared to existing benchmarks, ranging from relatively common examples to more realistic and difficult problems; (2) much larger ready-to-use datasets compared to prior work, comprising multiple simulation runs across a larger number of initial and boundary conditions and PDE parameters; (3) more extensible source codes with user-friendly APIs for data generation and baseline results with popular machine learning models (FNO, U-Net, PINN, Gradient-Based Inverse Method). PDEBench allows researchers to extend the benchmark freely for their own purposes using a standardized API and to compare the performance of new models to existing baseline methods. We also propose new evaluation metrics with the aim to provide a more holistic understanding of learning methods in the context of Scientific ML. With those metrics we identify tasks which are challenging for recent ML methods and propose these tasks as future challenges for the community. The code is available at https://github.com/pdebench/PDEBench.

Artificial intelligence systems significantly impact the environment, particularly in natural language processing (NLP) tasks. These tasks often require extensive computational resources to train deep neural networks, including large-scale language models containing billions of parameters. This study analyzes the trade-offs between energy consumption and performance across three neural language models: two pre-trained models (T5-base and BART-base), and one large language model (LLaMA 3-8B). These models were fine-tuned for the text summarization task, focusing on generating research paper highlights that encapsulate the core themes of each paper. A wide range of evaluation metrics, including ROUGE, METEOR, MoverScore, BERTScore, and SciBERTScore, were employed to assess their performance. Furthermore, the carbon footprint associated with fine-tuning each model was measured, offering a comprehensive assessment of their environmental impact. This research underscores the importance of incorporating environmental considerations into the design and implementation of neural language models and calls for the advancement of energy-efficient AI methodologies.

Generative models have demonstrated remarkable success in domains such as text, image, and video synthesis. In this work, we explore the application of generative models to fluid dynamics, specifically for turbulence simulation, where classical numerical solvers are computationally expensive. We propose a novel stochastic generative model based on stochastic interpolants, which enables probabilistic forecasting while incorporating physical constraints such as energy stability and divergence-freeness. Unlike conventional stochastic generative models, which are often agnostic to underlying physical laws, our approach embeds energy consistency by making the parameters of the stochastic interpolant learnable coefficients. We evaluate our method on a benchmark turbulence problem - Kolmogorov flow - demonstrating superior accuracy and stability over state-of-the-art alternatives such as autoregressive conditional diffusion models (ACDMs) and PDE-Refiner. Furthermore, we achieve stable results for significantly longer roll-outs than standard stochastic interpolants. Our results highlight the potential of physics-aware generative models in accelerating and enhancing turbulence simulations while preserving fundamental conservation properties.

Control variates are variance reduction tools for Monte Carlo estimators. They can provide significant variance reduction, but usually require a large number of samples, which can be prohibitive when sampling or evaluating the integrand is computationally expensive. Furthermore, there are many scenarios where we need to compute multiple related integrals simultaneously or sequentially, which can further exacerbate computational costs. In this paper, we propose vector-valued control variates, an extension of control variates which can be used to reduce the variance of multiple Monte Carlo estimators jointly. This allows for the transfer of information across integration tasks, and hence reduces the need for a large number of samples. We focus on control variates based on kernel interpolants and our novel construction is obtained through a generalised Stein identity and the development of novel matrix-valued Stein reproducing kernels. We demonstrate our methodology on a range of problems including multifidelity modelling, Bayesian inference for dynamical systems, and model evidence computation through thermodynamic integration.

Recent advances of data-driven machine learning have revolutionized fields like computer vision, reinforcement learning, and many scientific and engineering domains. In many real-world and scientific problems, systems that generate data are governed by physical laws. Recent work shows that it provides potential benefits for machine learning models by incorporating the physical prior and collected data, which makes the intersection of machine learning and physics become a prevailing paradigm. By integrating the data and mathematical physics models seamlessly, it can guide the machine learning model towards solutions that are physically plausible, improving accuracy and efficiency even in uncertain and high-dimensional contexts. In this survey, we present this learning paradigm called Physics-Informed Machine Learning (PIML) which is to build a model that leverages empirical data and available physical prior knowledge to improve performance on a set of tasks that involve a physical mechanism. We systematically review the recent development of physics-informed machine learning from three perspectives of machine learning tasks, representation of physical prior, and methods for incorporating physical prior. We also propose several important open research problems based on the current trends in the field. We argue that encoding different forms of physical prior into model architectures, optimizers, inference algorithms, and significant domain-specific applications like inverse engineering design and robotic control is far from being fully explored in the field of physics-informed machine learning. We believe that the interdisciplinary research of physics-informed machine learning will significantly propel research progress, foster the creation of more effective machine learning models, and also offer invaluable assistance in addressing long-standing problems in related disciplines.

One of the predominant methods for training world models is autoregressive prediction in the output space of the next element of a sequence. In Natural Language Processing (NLP), this takes the form of Large Language Models (LLMs) predicting the next token; in Computer Vision (CV), this takes the form of autoregressive models predicting the next frame/token/pixel. However, this approach differs from human cognition in several respects. First, human predictions about the future actively influence internal cognitive processes. Second, humans naturally evaluate the plausibility of predictions regarding future states. Based on this capability, and third, by assessing when predictions are sufficient, humans allocate a dynamic amount of time to make a prediction. This adaptive process is analogous to System 2 thinking in psychology. All these capabilities are fundamental to the success of humans at high-level reasoning and planning. Therefore, to address the limitations of traditional autoregressive models lacking these human-like capabilities, we introduce Energy-Based World Models (EBWM). EBWM involves training an Energy-Based Model (EBM) to predict the compatibility of a given context and a predicted future state. In doing so, EBWM enables models to achieve all three facets of human cognition described. Moreover, we developed a variant of the traditional autoregressive transformer tailored for Energy-Based models, termed the Energy-Based Transformer (EBT). Our results demonstrate that EBWM scales better with data and GPU Hours than traditional autoregressive transformers in CV, and that EBWM offers promising early scaling in NLP. Consequently, this approach offers an exciting path toward training future models capable of System 2 thinking and intelligently searching across state spaces.

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.

We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a >10x reduction in latency and > 8x reduction in memory. Our experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, we find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface. This model release is guided by the principle that the most valuable foundation models for atomic simulation will excel on all fronts: accuracy, latency and system size scalability. The reward for doing so is a new era of computational chemistry driven by high-throughput and mesoscale all-atom simulations.

Scientific machine learning research spans diverse domains and data modalities, yet existing benchmark efforts remain siloed and lack standardization. This makes novel and transformative applications of machine learning to critical scientific use-cases more fragmented and less clear in pathways to impact. This paper introduces an ontology for scientific benchmarking developed through a unified, community-driven effort that extends the MLCommons ecosystem to cover physics, chemistry, materials science, biology, climate science, and more. Building on prior initiatives such as XAI-BENCH, FastML Science Benchmarks, PDEBench, and the SciMLBench framework, our effort consolidates a large set of disparate benchmarks and frameworks into a single taxonomy of scientific, application, and system-level benchmarks. New benchmarks can be added through an open submission workflow coordinated by the MLCommons Science Working Group and evaluated against a six-category rating rubric that promotes and identifies high-quality benchmarks, enabling stakeholders to select benchmarks that meet their specific needs. The architecture is extensible, supporting future scientific and AI/ML motifs, and we discuss methods for identifying emerging computing patterns for unique scientific workloads. The MLCommons Science Benchmarks Ontology provides a standardized, scalable foundation for reproducible, cross-domain benchmarking in scientific machine learning. A companion webpage for this work has also been developed as the effort evolves: https://mlcommons-science.github.io/benchmark/

In the rapidly evolving realm of artificial intelligence, deploying large language models (LLMs) poses increasingly pressing computational and environmental challenges. This paper introduces MELODI - Monitoring Energy Levels and Optimization for Data-driven Inference - a multifaceted framework crafted to monitor and analyze the energy consumed during LLM inference processes. MELODI enables detailed observations of power consumption dynamics and facilitates the creation of a comprehensive dataset reflective of energy efficiency across varied deployment scenarios. The dataset, generated using MELODI, encompasses a broad spectrum of LLM deployment frameworks, multiple language models, and extensive prompt datasets, enabling a comparative analysis of energy use. Using the dataset, we investigate how prompt attributes, including length and complexity, correlate with energy expenditure. Our findings indicate substantial disparities in energy efficiency, suggesting ample scope for optimization and adoption of sustainable measures in LLM deployment. Our contribution lies not only in the MELODI framework but also in the novel dataset, a resource that can be expanded by other researchers. Thus, MELODI is a foundational tool and dataset for advancing research into energy-conscious LLM deployment, steering the field toward a more sustainable future.

Code Large Language Models (Code LLMs) have emerged as powerful tools, revolutionizing the software development landscape by automating the coding process and reducing time and effort required to build applications. This paper focuses on training Code LLMs to specialize in the field of quantum computing. We begin by discussing the unique needs of quantum computing programming, which differ significantly from classical programming approaches or languages. A Code LLM specializing in quantum computing requires a foundational understanding of quantum computing and quantum information theory. However, the scarcity of available quantum code examples and the rapidly evolving field, which necessitates continuous dataset updates, present significant challenges. Moreover, we discuss our work on training Code LLMs to produce high-quality quantum code using the Qiskit library. This work includes an examination of the various aspects of the LLMs used for training and the specific training conditions, as well as the results obtained with our current models. To evaluate our models, we have developed a custom benchmark, similar to HumanEval, which includes a set of tests specifically designed for the field of quantum computing programming using Qiskit. Our findings indicate that our model outperforms existing state-of-the-art models in quantum computing tasks. We also provide examples of code suggestions, comparing our model to other relevant code LLMs. Finally, we introduce a discussion on the potential benefits of Code LLMs for quantum computing computational scientists, researchers, and practitioners. We also explore various features and future work that could be relevant in this context.

While large language models (LLMs) with Chain-of-Thought (CoT) reasoning excel in mathematics and coding, their potential for systematic reasoning in chemistry, a domain demanding rigorous structural analysis for real-world tasks like drug design and reaction engineering, remains untapped. Current benchmarks focus on simple knowledge retrieval, neglecting step-by-step reasoning required for complex tasks such as molecular optimization and reaction prediction. To address this, we introduce ChemCoTBench, a reasoning framework that bridges molecular structure understanding with arithmetic-inspired operations, including addition, deletion, and substitution, to formalize chemical problem-solving into transparent, step-by-step workflows. By treating molecular transformations as modular "chemical operations", the framework enables slow-thinking reasoning, mirroring the logic of mathematical proofs while grounding solutions in real-world chemical constraints. We evaluate models on two high-impact tasks: Molecular Property Optimization and Chemical Reaction Prediction. These tasks mirror real-world challenges while providing structured evaluability. By providing annotated datasets, a reasoning taxonomy, and baseline evaluations, ChemCoTBench bridges the gap between abstract reasoning methods and practical chemical discovery, establishing a foundation for advancing LLMs as tools for AI-driven scientific innovation.