Two-Dimensional Ising Model

We investigate the emergent collective dynamics of LLM-based multi-agent systems on a 2D square lattice and present a model-agnostic statistical-physics method to disentangle social conformity from intrinsic bias, compute critical exponents, and probe the collective behavior and possible phase transitions of multi-agent systems. In our framework, each node of an $L\!\times\!L$ lattice hosts an identical LLM agent holding a binary state ($+1$/$-1$, mapped to yes/no) and updating it by querying the model conditioned on the four nearest-neighbor states. The sampler temperature $T$ serves as the sole control parameter. Across three open-weight models (llama3.1:8b, phi4-mini:3.8b, mistral:7b), we measure magnetization and susceptibility under a global-flip protocol designed to probe $\mathbb{Z}_2$ symmetry. All models display temperature-driven order-disorder crossovers and susceptibility peaks; finite-size scaling on even-$L$ lattices yields effective exponents $γ/ν$ whose values are model-dependent, close to but incompatible with the 2D Ising universality class ($γ/ν=7/4$). Our method enables the extraction of effective $β$-weighted couplings $\tilde{J}(T)$ and fields $\tilde{h}(T)$, which serve as a measure of social conformity and intrinsic bias. In the models we analyzed, we found that collective alignment is dominated by an intrinsic bias ($\tilde{h}\gg\tilde{J}$) rather than by cooperative neighbor coupling, producing field-driven crossovers instead of genuine phase transitions. These effective parameters vary qualitatively across models, providing compact collective-behavior fingerprints for LLM agents and a quantitative diagnostic for the reliability of multi-agent consensus and collective alignment.

We introduce Nonlinear GENERIC Informed Neural Networks (N-GINNs), a deep learning framework for discovering evolution equations of systems governed by the nonlinear GENERIC formalism (General Equation for Non-Equilibrium Reversible-Irreversible Coupling). Such systems exhibit coupled conservative and dissipative dynamics, and can be described via the superposition of a Hamiltonian flow and a generalized gradient flow. In contrast to existing approaches, our formulation incorporates generalized gradient flows via convex dissipation potentials, enabling the identification of a broader class of thermodynamically consistent dynamics, including systems with non-quadratic dissipation potentials. Thermodynamic structure is strongly enforced by construction through suitable reparameterizations of both the bivector operator and the dissipation potential, ensuring exact compliance with the first and second laws of thermodynamics. We validate the proposed approach on three representative examples: a harmonic oscillator coupled to a heat bath, an idealized chemical motor, and a one-dimensional viscoplastic model of Perzyna type. These results demonstrate the method's ability to accurately infer thermodynamically consistent models from data for systems incorporating both conservative and nonlinear dissipative dynamics.

Energy-based models (EBMs) are flexible generative architectures inspired by statistical physics, but their learning and generative properties remain poorly understood. Here, we analyze a solvable EBM in the high-dimensional limit: the spherical Boltzmann machine (SBM). Combining tools from random matrix theory and dynamical mean-field theory, we: solve exact equations describing the training dynamics of the SBM; compute the Bayesian evidence, which acts as a partition function in parameter space and encodes global properties of the trained model; and uncover cascades of phase transitions that occur both during training and as a function of hyperparameters, related to successive alignment and condensation of the top modes of the coupling matrix to the data. We connect these transitions to sampling-time generative phenomena in a teacher-student scenario, including: sampling temperature tuning, double descent as a function of regularization strength, tempered posterior effects, and out-of-equilibrium effects during training that induce biases in the trained model. We provide numerical evidence demonstrating that all these phenomena appear in standard generative architectures, beyond the SBM.

The current catalyst discovery and development pipeline for energy-intensive applications like methane conversion remains bottlenecked by expensive trial-and-error experimentation, irreproducible chemical intuition, and a lack of frameworks linking complex catalytic design spaces to performance. This work presents an interpretable machine learning framework that integrates SHAP-based feature importance analysis (Explainable AI) with tree-based ensembles (Random Forest and Bayesian-optimized CatBoost) to characterize Fe-zeolite and oxide-supported catalysts for the partial oxidation of methane (POM). Despite limited data, the framework decodes complex structure-performance relationships by identifying and ranking thermodynamic, structural, and geometric microdescriptors that influence the electronic band gap and govern macroscale performance metrics such as selectivity, activity, and stability. This work explicitly demonstrates that thermodynamic lattice stability and geometric factors are the primary drivers of electronic band gap (a critical proxy for redox reactivity) rather than bulk stoichiometry. Non-linear models achieve an R2 of 0.61 - 0.77, significantly outperforming traditional linear baselines (R2 = 0.32). This workflow provides both a light-weight generalizable methodology and a prioritized list of physical features for accelerated catalyst screening - and these features can subsequently be integrated into microkinetic and reaction engineering models to create digital twins of complex reactor systems and to enable predictive optimization in autonomous R&D laboratories.

We study online estimation in latent-variable models by recasting the problem as tracking a moving empirical equilibrium. Standard online EM and stochastic approximation analyses primarily study convergence toward the population parameter and typically do not isolate the empirical batch optimum from the online tracking error at finite horizon. Our framework decomposes the online estimate into the frozen batch equilibrium at the current running statistic and a tracking lag that captures the algorithm's delay behind this moving target. We prove a batch-to-online transfer theorem: provided $\lVert e_T \rVert_{L^{2}} = o(T^{-1/2})$, the online estimator inherits the batch central limit theorem and the sharp first-order risk constant. Our key observation is that the empirical optimum evolves on a smooth equilibrium manifold indexed by the running statistic. An $m$-th order equilibrium-jet predictor combined with an order-$ν$ frozen corrector yields localized tracking rates $O(T^{-ν(m+1)})$. We formalize EM-compressibility and EM-jet$^R$-compressibility as the structural conditions that make the equilibrium response and the Newton corrector evaluable from a retained streaming statistic. The theory is instantiated in latent linear Gaussian covariance estimation, where the first-order scheme operates on a compressed $d \times d$ statistic with explicit finite-sample risk envelopes and a certified restart rule.

These notes introduce the theory of susceptibilities as developed in [arXiv:2504.18274, arXiv:2601.12703] for interpreting neural networks. The susceptibility of an observable $φ$ to a data perturbation is defined as a derivative of a posterior expectation, which by the fluctuation--dissipation theorem equals a posterior covariance. Different choices of $φ$ yield different objects: per-sample losses give the influence matrix (the Bayesian influence function of [arXiv:2509.26544]), while component-localized observables give the structural susceptibility matrix that pairs model components with data patterns. The susceptibility matrix is (up to a factor of $nβ$) the Jacobian of the map from data distributions to structural coordinates; its pseudo-inverse provides a linearized solution to the patterning problem of [arXiv:2601.13548]: finding data perturbations that produce a desired structural change. We motivate the theory from its statistical-mechanical foundations, then give a detailed exposition of susceptibilities, their empirical estimators, and their connection to the geometry of the loss landscape.

Energy-based learning is a powerful framework for generative modelling, but its training is inherently non-convex, leading potentially to sensitivity to initialisation, poor local optima, and unstable gradient dynamics. We present a dynamical analysis of energy-based learning through the lens of the effective model, which can be interpreted as either a generalised Ising model with higher-order interactions or the Fourier expansion of the energy. Under sufficient expressivity, we show that the gradient flow induced by learning strictly positive distributions over binary variables admits two types of fixed points: data-consistent points, which exactly reproduce the target distribution, and spurious points, which satisfy stationarity without matching the target distribution. Around data-consistent points, we show that perturbations are either stable or neutral, with neutral directions leaving the effective model invariant. Finally, we show that gradient dynamics induce a hierarchy in which lower-order interactions are learned before higher-order ones. This provides a mechanistic explanation for the distributional simplicity bias and clarifies why fixed points that are not data-consistent at low orders are not observed in practice.

Distributed computational substrates rely on two elementary operations: bundling, the act of populating a shared physical medium with independently retrievable components, and binding, the act of composing components into outputs whose identity depends on their relations. We study these two primitives on the simplest closed substrate carrying a continuous symmetry, a cycle graph of N nodes, in two parameter regimes of a single master equation of motion. The linear regime sorts a temporal input across the substrate's U(1)-organised eigenmodes, providing a feature representation that matches a windowed-FFT baseline at high signal-to-noise ratio and modestly outperforms it for transient signals at low SNR. The Duffing regime activates a cubic mode-mixing operation constrained by the substrate's symmetry into a sparse selection rule on integer wavenumbers, generating shape-dependent harmonic content that the linear regime cannot produce. We identify a single-number observable, $φ_0$, that summarises the bound representation's response to input shape, and we analyse its symmetry structure: a $π$-periodicity in the shape parameter is exact, while a time-reversal symmetry that would render $φ_0$ degenerate is broken by the substrate's dissipation. The asymmetric status of these two symmetries is what licenses $φ_0$ as a meaningful single-number observable; its trajectory across the quotient domain encodes the joint response of binding and dissipation to the input shape. Numerical experiments confirm that $φ_0$ retains its information content under additive band-limited noise, with seed-averaged means staying clearly above the symmetric-attractor value down to 0 dB input SNR. The framework is developed on synthetic signals only; extensions to richer substrates, more elaborate drives, and real biological signals are open questions for the work that follows.

These lecture notes introduce some topics of classical statistical physics, particularly those that are relevant for neural networks and deep learning. Statistical physics is treated as a branch of probability theory or statistics, with the goal of making concepts such as phase transitions and the renormalization group accessible to readers without prior knowledge of physics. We introduce the Boltzmann-Gibbs distribution and the thermodynamic potentials on a finite configuration space, notably for Ising spins and spin-glass models on a lattice, and then define phase transitions as discontinuities that arise in the limit that the number of lattice points goes to infinity. We further introduce Hopfield networks and Boltzmann machines, which are governed by the same energy function as spin-glass models, and discuss the learning algorithm for restricted Boltzmann machines. In this algorithm hidden neurons are integrated out as in the renormalization group. Finally, modern deep learning is introduced, whose early developments were in part motivated by restricted Boltzmann machines in that they carry many layers of hidden neurons. A description of large language models is given.

The development of accurate exchange-correlation (XC) functionals remains a longstanding challenge in density functional theory (DFT). The vast majority of XC functionals have been hand designed by human researchers combining physical insight, exact constraints, and empirical fitting. Recent advances in large language models enable a systematic, automated alternative to this human-driven design loop. This report presents an agentic search system in which an LLM proposes structured functional-form changes guided by evolutionary history. The system attempts to improve functional performance through an iterative plan-execute-summarize loop, where improvements are measurable by optimizing functional parameters against a standard thermochemistry dataset, then evaluating performance on a held-out subset. The strongest discovered functional, SAFS26-a (Seed Agentic Functional Search 2026), improves upon the gold-standard ωB97M-V baseline by ~9%. These results also surface a cautionary lesson for AI-assisted science: models powerful enough to discover genuine improvements are equally capable of exploiting unphysical shortcuts to game the benchmark; domain expertise translated into explicitly enforced constraints remains essential to keeping results scientifically grounded.

We present a discrete diffusion-based language model using Glauber dynamics from statistical physics. Our main insight is that instead of trying to train a discrete state space diffusion model using Glauber dynamics with a uniform transition kernel as the forward process, one can set up an ``energy function'' based on pretrained causal/masked language models. When viewed as the stationary distribution, this energy function allows us to significantly improve the quality of the generated text. Incorporating UL2 as the pretrained model into our diffusion pipeline, we outperform prior diffusion based LMs and perform competitively with autoregressive models of comparable model sizes. Furthermore, our models are competitive with or outperform prior diffusion models and GPT-2 style auto-regressive models on zero-shot common sense reasoning tasks as well as planning and search tasks like Sudoku and Zebra puzzles.

Nonstabilizerness, commonly referred to as magic, is a fundamental resource underpinning quantum advantage. In this paper, we propose a magic-informed quantum architecture search (QAS) technique that enables control over a quantum resource within the general framework of circuit design. Inspired by the AlphaGo approach, we tackle the problem with a Monte Carlo Tree Search technique equipped with a Graph Neural Network (GNN) that estimates the magic of candidate quantum circuits. The GNN model induces a magic-based bias that steers the search toward either high- or low-magic regimes, depending on the target objective. We benchmark the proposed magic-informed QAS technique on both the structured ground-state energy problem and on the more general quantum state approximation problem, spanning different sizes and target magic levels. Experimental results show that the proposed technique effectively influences the magic across the search tree and notably also on the resulting final circuit, even in regimes where the GNN operates on out-of-distribution instances. Although introducing a problem-agnostic magic bias could, in principle, constrain the search dynamics, we observe consistent improvements in solution quality across all problems tested.

Phase-transition phenomena in deep learning (grokking, emergent capabilities, and ontological reorganization under context shift) have been studied through several lenses, including representational compression, singular learning theory, and information-theoretic progress measures. Independently, non-equilibrium statistical physics has identified phase transitions in driven chemical reaction networks underlying prebiotic selection, with empirical signatures that are difficult to reproduce within single-field gradient accounts. We propose a perspective in which both classes of phenomena admit a common description as driven informational systems: stochastic processes governed by two gradient fields, an entropy production rate Sigma and an information quasi-potential Phi_I := -ln p*, where p* is the stationary density. Within this framework we introduce two candidate order parameters: an adversarial breakdown threshold alpha_dagger and a self-referential coupling threshold kappa_c. The joint scaling of (alpha_dagger, kappa_c) defines a candidate universality class with exponents (gamma_1, gamma_2). We outline the geometric structure of this framework, identify falsifiable predictions distinguishing it from single-field alternatives, and show consistency with recent empirical findings (2024--2026) on alignment transitions, adversarial breakdown scaling, and partial introspection in large language models.

Barren plateaus (BPs) are usually described by the exponential suppression of gradient variance, but the mechanism by which gradient signal disappears remains unclear. We show that this phenomenon can be understood as destructive interference among termwise gradient contributions. To make this perspective operational, we introduce a diagnostic framework based on the cancellation ratio $R_k$, the effective term count $N_{\mathrm{eff},k}$, and the interference-quality measure $B_{\mathrm{eff},k}=R_k\sqrt{N_{\mathrm{eff},k}}$. Under a random-sign model, $B_{\mathrm{eff},k}$ remains near a stable baseline, defining a random-sign cancellation regime. For the transverse-field Ising model (TFIM), we find that the hardware-efficient ansatz (HEA) remains close to this regime across system sizes and depths, whereas the Hamiltonian variational ansatz (HVA) systematically escapes it. In particular, HVA exhibits larger $B_{\mathrm{eff},k}$ not merely because $N_{\mathrm{eff},k}$ is larger, but because $R_k$ also remains systematically larger despite the broader term participation. This pattern indicates improved sign organization rather than simple term suppression. We further establish an exact identity that connects the proposed interference diagnostics directly to the standard variance-based theory of BPs. These results position destructive interference as a mechanistic interpretation of BP-like behavior in the regimes studied here, but they do not imply that BPs and destructive interference are universally interchangeable across all architectures and settings.

The Vicsek model is a minimal model of collective motion, capturing how local alignment interactions can generate macroscopic nonequilibrium order in systems such as bird flocks. In this work, we use active learning to map the Vicsek phase diagram as a function of noise strength, density, and particle speed. A neural-network classifier is trained on global polar-order labels, and classifier entropy is used to select new simulations near uncertain crossover regions. The resulting phase map resolves a high-noise disordered gas, a low-noise polar ordered regime, and an intermediate coexistence-candidate regime whose noise window shifts upward and broadens with increasing density. Independent density and local-order diagnostics indicate that the intermediate regime contains dense, locally ordered bands coexisting with a dilute, weakly ordered background. Comparison with the ordered regime shows that banded coexistence is identified by the joint enhancement of band contrast, local-order heterogeneity, and positive density-order correlation. Overall, these results establish a machine-learning-guided workflow for active matter, in which active learning constructs an operational phase map and independent spatial diagnostics convert classifier-defined regimes into physically interpretable nonequilibrium morphologies.

Collective intelligence emerges across biological, physical, and artificial systems without central coordination, yet a unifying principle governing such behaviour remains elusive. The Free Energy Principle explains how individual agents adapt through variational inference, while game theory formalises strategic interactions. Here we introduce the Game-Theoretic Free Energy Principle, a unified framework showing that multi-agent systems performing local free-energy minimisation implicitly implement a stochastic game. We prove that, under bounded rationality and local information constraints, stationary points of collective free energy correspond to approximate Nash equilibria of an induced game. Conversely, a broad class of cooperative games admits a variational representation in which equilibria arise as Gibbs distributions over coalitions, establishing a bridge between Bayesian inference and strategic interaction. To characterise higher-order effects, we introduce a free-energy formulation of the Harsanyi dividend, isolating irreducible multi-agent synergy. This yields a predictive theory of cooperation, including a falsifiable non-monotonic relationship between sensory precision and agent influence. We validate this prediction across neural, biological, and artificial multi-agent systems. These results identify a common variational principle underlying inference, thermodynamics, and game-theoretic equilibrium.

Autoregressive Neural Networks based on dense or convolutional layers have recently been shown to be a viable strategy for generating classical spin systems. Unlike these methods, sampling with transformers is commonly considered to be computationally inefficient. In this work, we propose a novel approach to transformer-based neural samplers in which we generate not a single spin per step but groups of spins. As an additional improvement, we construct a model of approximated probabilities, further improving the efficiency of the algorithm. Despite our approach being computationally heavier than dense networks or CNN-based approaches, we were able to sample larger systems of up to $180 \times 180$ spins in case of the Ising model. The Effective Sample Size of our sampler is $\sim 20$ times larger than that of the previous state-of-the-art neural sampler when trained for the $128 \times 128$ Ising model at critical temperature. Finally, we also test our algorithm on the 2D Edwards-Anderson model, where we train $64\times 64$ spin systems.

We present a quantum feature-selection framework based on a higher-order unconstrained binary optimization (HUBO) formulation that explicitly incorporates multivariate dependencies beyond standard quadratic encodings. In contrast to QUBO-based approaches, the proposed model includes one-, two-, and three-body interaction terms derived from mutual-information measures, enabling the objective function to capture feature relevance, pairwise redundancy, and higher-order statistical structure within a unified energy model. To suppress trivial all-selected solutions, we further include structured linear penalties that promote sparsity while preserving informative variables. The resulting HUBO instances are optimized with digitized counterdiabatic quantum optimization on IonQ Forte and compared against noiseless quantum simulation as well as two classical dimensionality-reduction baselines: SelectKBest based on mutual information and principal component analysis (PCA). We evaluate the proposed workflow on two benchmark classification datasets, namely the Gallstone dataset and the Spambase dataset, and analyze both predictive performance and selected-subset structure. The results show good qualitative agreement between hardware executions and noiseless simulations, supporting the feasibility of implementing higher-order feature-selection Hamiltonians on current trapped-ion processors. In addition, the quantum approach yields competitive classification performance while producing compact and informative feature subsets, highlighting the potential of higher-order quantum optimization for machine-learning preprocessing tasks.

The second-order harmonic (2f) component generated by twin-rotary compressor is a dominant low-frequency noise source of variable refrigerant flow (VRF) outdoor units, yet its amplitude fluctuates strongly with environmental thermal load and valve opening, making it difficult to assess accurately using conventional mechanism-based models. This paper proposes an unsupervised transfer learning method based on Domain-invariant Partial Least Squares (Di-PLS) to accurately predict 2f noise levels under new conditions using different signals. Prediction models utilizing thermodynamic signals and acceleration signals are constructed respectively, and the generalization performance of the proposed Di-PLS is systematically compared with traditional Partial Least Squares (PLS). Results demonstrate that Di-PLS significantly outperforms PLS by extracting cross-condition common features and minimizing the distribution discrepancy between the source and target domains. Specifically, the acceleration-based Di-PLS model achieves the best performance, maintaining prediction errors within 3 dB for all test cases. This superiority over thermodynamic-based models highlights a physical insight: while thermodynamic states drive dynamic changes, structural vibration possesses a stronger and more direct causal link to acoustic radiation.

We study the zero-temperature phase diagram of the 2D spin-imbalanced Fermi gas with short-ranged attractive interactions using the recently developed neural network variational Monte Carlo method with the AGPs FermiNet Ansatz. The Fulde-Ferrell-Larkin-Ovchinnikov phase is observed in the weakly interacting BCS limit and a polarised superfluid is seen in the strongly interacting BEC limit. When the interactions are strong, the minority-spin momentum density is reduced almost to zero in the momentum-space region occupied by the unpaired majority-spin electrons. When the interactions are very strong, phase separation occurs, with regions containing bosonic pairs and unpaired regions occupied by the remaining majority-spin particles. In addition, we observe translational symmetry breaking at intermediate interaction strengths, where the system forms an exotic crystal of Cooper pairs in a Fermi fluid of unpaired majority-spin particles. We provide a possible explanation for the formation of the crystalline phase, explain the origins of the k-space momentum-density hole when the pairs are tightly bound, and discuss how our approach opens new directions for future work.

In this work, we extend the class of previously introduced non-Euclidean neural quantum states (NQS) which consists only of Poincare hyperbolic GRU, to new variants including Poincare RNN as well as Lorentz RNN and Lorentz GRU. In addition to constructing the new non-Euclidean hyperbolic NQS ansatzes, we generalize the results of our earlier work regarding the definitive outperformances delivered by hyperbolic Poincare GRU NQS when benchmarked against their Euclidean counterparts in the Variational Monte Carlo (VMC) experiments involving the Heisenberg $J_1J_2$ and $J_1J_2J_3$ models. Here, using larger systems consisting of 100 spins, we find that all four hyperbolic RNN/GRU NQS variants always outperform their respective Euclidean counterpart with the same architecture. In our experiments, among the four hyperbolic NQS, Lorentz RNN stands out in particular because despite having almost three times fewer parameters, it is capable of surpassing the more complex Poincare GRU and Lorentz GRU to emerge as the best overall hyperbolic NQS ansatz on many instances involving different $J_2$ and ($J_2, J_3$) couplings. Given the findings from this work showing that the four newly constructed hyperbolic RNN/GRU NQS ansatzes are able to outperform the well-established Euclidean RNN/GRU NQS in Heisenberg spin models, we establish the utility and efficiency of the hyperbolic Poincare RNN/GRU and Lorentz RNN/GRU NQS for future variational studies of quantum many-body systems, especially those exhibiting a hierarchical structure in the form of the different degrees of nearest-neighbor interactions.

This paper studies the identifiability and stability of drifting fields in the framework of Generative Modeling via Drifting. The motivating question is whether a zero-drift equilibrium identifies the target distribution and whether an approximately vanishing drift implies weak distributional convergence. Since the original drifting model employs the Laplace kernel by default, we first analyze why Gaussian score-based arguments fail to apply. This analysis motivates the introduction of companion-elliptic kernel families, which are characterized by a companion potential satisfying an elliptic closure relation. We show that this class naturally contains the Laplace kernel and consists precisely of Gaussian and Matérn kernels with smoothness parameter $ν>0$. Within this class, we establish field identifiability for arbitrary Borel probability measures on $R^d$: if the drifting field between two such measures vanishes identically, then they must coincide. For stability, we demonstrate that convergence of the field alone does not guarantee weak convergence, since mass may escape to infinity while remaining invisible to the field. Although tightness directly removes this obstruction and restores weak stability, we prove that, even without tightness, every $C_0$-vague cluster point lies exactly on the defect ray $\{cp:0\le c\le1\}$. Consequently, a single scalar $C_0$ observable suffices to detect the missing mass and recover weak convergence.

Runtime monitoring of stochastic systems must distinguish nominal distributional relaxation from regime departure while controlling repeated-test false alarms under explicit validity assumptions. This paper links relative-entropy dissipation, information geometry, and sequential inference in a bounded first-passage monitoring architecture. For reversible Fokker--Planck dynamics, relative entropy to an invariant density is non-increasing; under exogenous forcing, its derivative decomposes into nominal dissipation and an information-space forcing term. The runtime layer uses Gaussian window surrogates, nominal-relative covariance shrinkage, a coordinate-consistent relative precision diagnostic, and randomized conformal ranks aggregated by a mixture power-martingale process. Analytical Ornstein--Uhlenbeck validation gives zero positive nominal Kullback--Leibler increments, forcing-identity residuals below 3.31 x 10^-6, and coordinate-invariance errors at numerical roundoff. On NSL-KDD, the monitor yields 0/100 alarms on internal nominal streams but 63/100 on official test-normal streams; post-change detection is 99.0% for seen and 98.53% for test-only attack types with median one-window delay. On UNSW-NB15, internal-null alarms are 0/100, whereas official test-normal alarms rise to 90/100; post-change detection is 81.33%, with 18.67% pre-change alarms. In these evaluations, calibration transport emerges as a major deployment constraint. No universal benchmark superiority, causal inference, or physical-work interpretation is claimed.

Stochastic reduced-order models are widely used to represent the effective dynamics of complex systems, but estimating their drift and diffusion coefficients from data remains challenging. Standard approaches often rely on short-time trajectory increments, state-space partitioning, or repeated simulation of candidate models, which become unreliable or computationally expensive for high-dimensional systems, coarse temporal sampling, or unevenly sampled data. We introduce a data-driven calibration method based on a novel relationship between the coefficients of a stochastic reduced model and the conditional score of the finite-time transition density, defined as the gradient of the logarithm of the transition density with respect to the initial state. The resulting identity expresses derivatives of lagged correlation functions as stationary expectations over observed lagged pairs involving this conditional score and the unknown model coefficients. This formulation allows the drift and diffusion structure to be constrained directly from finite-lag statistics, without differentiating trajectories, partitioning state space, or repeatedly integrating candidate reduced models during calibration, yielding a least-squares fitting problem over stationary lagged pairs. We validate the approach on three systems of increasing complexity: an analytically tractable Cox--Ingersoll--Ross diffusion, a two-dimensional nonequilibrium diffusion with affine multiplicative noise, and a periodic soft-spin stochastic Landau--Lifshitz chain. Across these tests, the inferred models preserve the invariant statistics while reproducing finite-lag dynamical correlations. The framework provides a scalable route for learning stochastic reduced-order models from data that reproduce prescribed statistical and dynamical properties.

We develop a thermodynamic theory of algorithmic catalysis within the watts per intelligence framework, identifying reusable computational structures that reduce irreversible operations for a task class while satisfying bounded restoration and structural selectivity constraints. We prove that any class specific speed-up is upper-bounded by the algorithmic mutual information between the substrate and the class descriptor, and that encoding this information incurs a minimum thermodynamic cost via Landauer erasure. Combining these results yields a coupling theorem that lower-bounds the deployment horizon required for an algorithmic catalyst to be energetically favourable. The framework is illustrated on an affine SAT class and situates contemporary learned systems within an information thermodynamic constraint on intelligent computation.

The inverse Potts problem for estimating evolutionary single-site fields and pairwise couplings in homologous protein sequences from their single-site and pairwise amino acid frequencies observed in their multiple sequence alignment would be still one of useful methods in the studies of protein structure and evolution. Since the reproducibility of fields and couplings are the most important, the Boltzmann machine method is employed here, although it is computationally intensive. In order to reduce computational time required for the Boltzmann machine, parallel, persistent Markov chain Monte Carlo method is employed to estimate the single-site and pairwise marginal distributions in each learning step. Also, stochastic gradient descent methods are used to reduce computational time for each learning. Another problem is how to adjust the values of hyperparameters; there are two regularization parameters for evolutionary fields and couplings. The precision of contact residue pair prediction is often used to adjust the hyperparameters. However, it is not sensitive to these regularization parameters. Here, they are adjusted for the fields and couplings to satisfy a specific condition that is appropriate for protein conformations. This method has been applied to eight protein families.

Ising machines -- special-purpose hardware for heuristically solving Ising optimization problems -- based on probabilistic bits (p-bits) have been established as a promising alternative to heuristic optimization algorithms run on conventional computers. However, it has -- until now -- been thought that Ising spins that are connected in probabilistic Ising machines cannot be updated in parallel without ruining the machine's solving ability. This has been a major challenge for using probabilistic Ising machines as fast solvers for densely connected problems. Here, we circumvent this by introducing a modified Ising spin dynamics with an added inertia term, and verify in algorithm simulations, FPGA hardware emulation, and FPGA experiments that it enables fully parallel, synchronous updates while improving rather than degrading success probability. We evaluated on various types of abstract (Max-Cut and Sherrington-Kirkpatrick-model) and application-derived (MIMO, wireless detection) dense Ising benchmark instances. Performing fully parallel updates results in a speed advantage that grows faster than linearly with the number of spins, giving rise to large time-to-solution increases for practical problem sizes. For both Max-Cut and the SK-1 model at a problem size of 200, our approach achieved an average speedup of $\approx 35\times$, with the best single-instance speedup reaching $150\times$. As an example of the practical utility of our approach in an application where speed is critical, we further show by co-designing the algorithm dynamics with the hardware implementation -- co-optimizing for solver ability and silicon resource usage -- that probabilistic Ising machines based on our approach satisfy the stringent solution quality and latency/throughput requirements for real-time MIMO detection in modern 5G cellular wireless networks while using a practically reasonable silicon area.

Interpretable machine learning techniques are becoming essential tools for extracting physical insights from complex quantum data. We build on recent advances in variational autoencoders to demonstrate that such models can learn physically meaningful and interpretable representations from a broad class of unlabeled quantum datasets. From raw measurement data alone, the learned representation reveals rich information about the underlying structure of quantum phase spaces. We further augment the learning pipeline with symbolic methods, enabling the discovery of compact analytical descriptors that serve as order parameters for the distinct regimes emerging in the learned representations. We demonstrate the framework on experimental Rydberg-atom snapshots, classical shadows of the cluster Ising model, and hybrid discrete-continuous fermionic data, revealing previously unreported phenomena such as a corner-ordering pattern in the Rydberg arrays. These results establish a general framework for the automated and interpretable discovery of physical laws from diverse quantum datasets. All methods are available through qdisc, an open-source Python library designed to make these tools accessible to the broader community.

We introduce a novel characterization of phase transitions based on hypothesis testing. In our formulation, a phase transition is defined as the breakdown of statistical indistinguishability under vanishing parameter perturbations in the thermodynamic limit. This perspective provides a general, order-parameter-free framework that does not rely on model-specific insights or learning procedures. We show that conventional approaches, such as those based on the Binder parameter, can be reinterpreted as special cases within this framework. As a concrete realization, we employ a distribution-free two-sample run test and demonstrate that the critical point of the two-dimensional Ising model is accurately identified without prior knowledge of the order parameter.

AI-driven methods have demonstrated considerable success in tackling the central challenge of accurately solving the Schrödinger equation for complex many-body systems. Among neural network quantum state (NNQS) approaches, the NNQS-SCI (Selected Configuration Interaction) method stands out as a state-of-the-art technique, recognized for its high accuracy and scalability. However, its application to larger systems is severely constrained by a hybrid CPU-GPU architecture. Specifically, centralized CPU-based global de-duplication creates a severe scalability barrier due to communication bottlenecks, while host-resident coupled-configuration generation induces prohibitive computational overheads. We introduce QiankunNet-cuSCI, a fully GPU-accelerated SCI framework designed to overcome these bottlenecks. It first integrates a distributed, load-balanced global de-duplication algorithm to minimize redundancy and communication overhead at scale. To address compute limitations, it employs specialized, fine-grained CUDA kernels for exact coupled configuration generation. Finally, to break the single-GPU memory barrier exposed by this full acceleration, it incorporates a GPU memory-centric runtime featuring GPU-side pooling, streaming mini-batches, and overlapped offloading. This design enables much larger configuration spaces and shifts the bottleneck from host-side limitations back to on-device inference. Our evaluation demonstrates that our work fundamentally expands the scale of solvable problems. On an NVIDIA A100 cluster with 64 GPUs, our work achieves up to 2.32X end-to-end speedup over the highly-optimized NNQS-SCI baseline while preserving the same chemical accuracy. Furthermore, it demonstrates excellent distributed performance, maintaining over 90% parallel efficiency in strong scaling tests.

Modern datacenters schedule heterogeneous workloads across geo-distributed sites with diverse compute capacities, electricity prices, and thermal conditions. Compute utilization, heat generation, cooling demand, and energy consumption are tightly coupled, yet most existing schedulers abstract these effects and treat them independently. We present \textit{DataCenterGym}, a physics-grounded simulation environment for job scheduling in geo-distributed data centers, designed as a reusable testbed for future research. The simulator integrates compute queueing, building thermal dynamics, localized HVAC behavior, and temperature-dependent service degradation within a Gymnasium-compatible interface. We also develop a Hierarchical Model Predictive Control (H-MPC) scheduling algorithm that performs distributed job placement while explicitly accounting for thermal and power dynamics. Through experiments on nominal operation and workload sensitivity, we demonstrate how H-MPC improves scheduling performance relative to baseline schedulers.

The pseudoknot secondary structure in SARS-CoV-2 RNA is essential for regulating protein synthesis through $-$1 programmed ribosomal frameshifting ($-1$ PRF), a mechanism that allows the virus to generate both structural and non-structural proteins from overlapping reading frames. This pseudoknot exhibits both threaded and unthreaded long-lived topologies. The influence of ligand binding on its folding is a process critical for the development of $-$1 PRF small-molecule inhibitors. Understanding this process through unbiased molecular dynamics (MD) simulations can be facilitated by introducing collective variables (CVs) that capture the corresponding slowest dynamical modes. Here, we use spectral map (SM), a thermodynamics-driven machine learning technique, to learn such CVs directly from all-atom MD trajectories of the SARS-CoV-2 RNA pseudoknot in complex with the $-$1 PRF inhibitor merafloxacin and its two structural analogs in neutral and ionized forms. Free-energy landscapes (FELs) derived from the learned CVs indicate that ligand-induced destabilization is topology-selective. In the threaded pseudoknot, the inhibitors destabilize the S2 stem, while in the unthreaded pseudoknot, destabilization occurs in the S1 and S3 stems. Furthermore, the extent to which each ligand reshapes the FEL matches experimentally reported antiviral potency, whereas the protonation state qualitatively alters dynamics within the same RNA topology. Overall, our results show how pseudoknot topology, ligand type, and protonation state collectively influence the slow conformational dynamics of viral RNA and establish physiological protonation as a critical factor for modeling RNA-targeted drug action.

Mechanistic understanding and rational design of complex chemical systems depend on fast and accurate predictions of electronic structures beyond individual building blocks. However, if the system exceeds hundreds of atoms, first-principles quantum mechanical (QM) modeling becomes impractical. In this study, we developed FB-GNN-MBE by integrating a fragment-based graph neural network (FB-GNN) into the many-body expansion (MBE) theory and demonstrated its capacity to reproduce first-principles potential energy surfaces (PES) for hierarchically structured systems with manageable accuracy, complexity, and interpretability. Specifically, we divided the entire system into basic building blocks (fragments), evaluated their one-fragment energies using a QM model, and addressed many-fragment interactions using the structure-property relationships trained by FB-GNNs. Our investigation shows that FB-GNN-MBE achieves chemical accuracy in predicting two-body (2B) and three-body (3B) energies across water, phenol, and mixture benchmarks, as well as the one-dimensional dissociation curves of water and phenol dimers. To transfer the success of FB-GNN-MBE across various systems with minimal computational costs and data demands, we developed and validated a teacher-student learning protocol. A heavy-weight FB-GNN trained on a mixed-density water cluster ensemble (teacher) distills its learned knowledge and passes it to a light-weight GNN (student), which is later fine-tuned on a uniform-density (H2O)21 cluster ensemble. This transfer learning strategy resulted in efficient and accurate prediction of 2B and 3B energies for variously sized water clusters without retraining. Our transferable FB-GNN-MBE framework outperformed conventional non-FB-GNN-based models and provided a scalable and accurate route toward interaction energies of large molecular assemblies.

Large language models can write scientific code, but direct paper-to-program translation remains fragile when correctness depends on tacit conventions rather than explicit equations. We frame this as a knowledge-externalization problem: index choices, gauges, fermionic signs, contraction order, validation gates, and scaling constraints must be made explicit before code generation. We evaluate a multi-stage, human-in-the-loop workflow on two quantum many-body tasks. DMRG from Schollwoeck's pedagogical review serves as calibration: specification-guided implementations pass in all 16 model pairings, compared with 6/13 direct attempts, and a prose-specification ablation shows that externalized content, not LaTeX form, is the active ingredient. Pfaffian conversion of HFB states to MPS from the five-page Letter by Jin et al. serves as the stress test: the archived runs use a closed-world NumPy/SciPy/Matplotlib protocol, with no TeNPy, TeMFpy, or external implementation code supplied to the agents, so success depends on reconstructing tacit sign, gauge, ordering, and scalability conventions within a restricted dependency setting. Here the workflow yields 11/26 audited passes, while direct prompting yields none. Cross-specification transfer is asymmetric: non-GPT specifications implemented by GPT 5.5 pass 4/4, whereas GPT 5.5 specifications implemented by the tested non-GPT models fail 4/4. The contrast supports a two-bottleneck picture. Externalization resolves the first bottleneck -- paper-to-code ambiguity -- well enough to make DMRG reproducible and Pfaffian-MPS auditable. The remaining failures expose a second bottleneck in implementation-model capability. Iterative meta-specification moves this boundary but does not eliminate it. The resulting Paper-to-Program Many-Body skill is both a reusable implementation protocol and a diagnostic instrument for AI-assisted many-body programming.

Landauer's principle bounds the heat generated by logical operations, but in practice the thermodynamic cost of computation is dominated by the control systems that implement logic. CMOS gates dissipate energy far above the Landauer bound, while laboratory demonstrations of near-Landauer erasure rely on external measurement or feedback systems whose energy costs exceed that of the logic operation by many orders of magnitude. Here we use simulations to show that a genetic algorithm can program a thermodynamic computer to implement logic operations in which the total heat emitted by the control system is of a similar order of magnitude to that of the information-bearing degrees of freedom. Moreover, the computer can be programmed so that heat is drawn away from the information-bearing degrees of freedom and dissipated within the control unit, suggesting the possibility of computing architectures in which heat management is an integral part of the program design.

We show that nonequilibrium dynamics can play a constructive role in unsupervised machine learning by inducing the spontaneous emergence of latent-state cycles. We introduce a model in which visible and hidden variables interact through two independently parametrized transition matrices, defining a Markov chain whose steady state is intrinsically out of equilibrium. Likelihood maximization drives this system toward nonequilibrium steady states with finite entropy production, reduced self-transition probabilities, and persistent probability currents in the latent space. These cycles are not imposed by the architecture but arise from training, and models that develop them reproduce the empirical distribution of data classes more faithfully, with a clear correlation between agreement with the data and entropy production. Compared with equilibrium approaches such as restricted Boltzmann machines, our model breaks the detailed balance between the forward and backward conditional transitions and relies on a log-likelihood gradient that depends explicitly on the last two steps of the Markov chain. Hence, this exploration of the interface between nonequilibrium statistical physics and modern machine learning suggests that introducing irreversibility into latent-variable models can improve the fidelity of the generated data distribution.

Understanding the training dynamics of deep neural networks remains a major open problem, with physics-inspired approaches offering promising insights. Building on this perspective, we develop a thermodynamic framework to describe the stationary distributions of stochastic gradient descent (SGD) with weight decay for scale-invariant neural networks, a setting that both reflects practical architectures with normalization layers and permits theoretical analysis. We establish analogies between training hyperparameters (e.g., learning rate, weight decay) and thermodynamic variables such as temperature, pressure, and volume. Starting with a simplified isotropic noise model, we uncover a close correspondence between SGD dynamics and ideal gas behavior, validated through theory and simulation. Extending to training of neural networks, we show that key predictions of the framework, including the behavior of stationary entropy, align closely with experimental observations. This framework provides a principled foundation for interpreting training dynamics and may guide future work on hyperparameter tuning and the design of learning rate schedulers.

The process of scientific discovery relies on an interplay of observations, analysis, and hypothesis generation. Machine learning is increasingly being adopted to address individual aspects of this process. However, it remains an open challenge to fully automate the heuristic, iterative loop required to discover the laws of an unknown system by exploring it through experiments and analysis, without tailoring the approach to the specifics of a given task. Here, we introduce SciExplorer, an agent that leverages large language model tool-use capabilities to enable exploration of systems without any domain-specific blueprints, and apply it to physical systems that are initially unknown to the agent. We test SciExplorer on a broad set of models spanning mechanical dynamical systems, wave evolution, and quantum many-body physics. Despite using a minimal set of tools, primarily based on code execution, we observe impressive performance on tasks such as recovering equations of motion from observed dynamics and inferring Hamiltonians from expectation values. The demonstrated effectiveness of this setup opens the door toward similar scientific exploration in other domains, without the need for fine-tuning or task-specific instructions.

The flow matching has rapidly become a dominant paradigm in classical generative modeling, offering an efficient way to interpolate between two complex distributions. We extend this idea to the quantum realm and introduce the Quantum Flow Matching (QFM), a quantum-circuit realization that offers efficient interpolation between two density matrices. QFM offers systematic preparation of density matrices and generation of samples for accurately estimating observables, and can be realized on quantum computers without the need for costly circuit redesigns. We validate its versatility on a set of applications: (i) generating target states with prescribed magnetization and entanglement entropy, (ii) estimating nonequilibrium free-energy differences to test the quantum Jarzynski equality, and (iii) expediting the study on superdiffusion. These results position QFM as a unifying and promising framework for generative modeling across quantum systems.

Artificial intelligence and robotic systems are increasingly deployed as interacting collectives of learning agents. This raises the question of whether robotic matter, where many learning agents interact, shows the emergence of collective behaviour. Here we study a paradigmatic model of robotic matter and show the emergence of a range of complex, collective behaviours. Specifically, we study systems composed of stochastic interacting particles, each endowed with a deep neural network that optimises transitions based on its environment. In a one-dimensional system, we show that robotic matter exhibits complex phenomena arising from emergent interactions, including self-organisation into distinct temporal learning regimes, particle species, and long-lived frustrated states with suboptimal reward. We further identify an abrupt, density-dependent change in collective behaviour. Active matter theory suggests that this phenomenon reflects a phase transition with signatures of criticality. Our results establish robotic matter as a platform for novel non-equilibrium physics.

Learning is a complex dynamical process shaped by a range of interconnected decisions. Careful design of hyperparameter schedules for artificial neural networks or efficient allocation of cognitive resources by biological learners can dramatically affect performance. Yet, theoretical understanding of optimal learning strategies remains sparse, especially due to the intricate interplay between evolving metaparameters and nonlinear learning dynamics. The search for optimal protocols is further hindered by the high dimensionality of the learning space, often resulting in predominantly heuristic, difficult to interpret, and computationally demanding solutions. Here, we combine statistical physics with control theory in a unified theoretical framework to identify optimal learning protocols in prototypical neural network models. In the high-dimensional limit, we derive closed-form ordinary differential equations that track online stochastic gradient descent through low-dimensional order parameters. We formulate the design of learning protocols as an optimal control problem directly on the dynamics of the order parameters with the goal of minimizing the generalization error. This formulation encompasses a variety of learning scenarios, optimization constraints, and control budgets. We apply it to representative cases, including optimal curricula, adaptive dropout regularization and noise schedules in denoising autoencoders. We find nontrivial yet interpretable strategies highlighting how optimal protocols mediate learning trade-offs. Our results establish a principled foundation for understanding and designing optimal protocols and suggest a path toward a theory of meta-learning grounded in statistical physics.

We show that the out-of-equilibrium driving protocol of score-based generative models (SGMs) can be learned via local learning rules. The gradient with respect to the parameters of the driving protocol is computed directly from force measurements or from observed system dynamics. As a demonstration, we implement an SGM in a network of driven, nonlinear, overdamped oscillators coupled to a thermal bath. We first apply it to the problem of sampling from a mixture of two Gaussians in 2D. Finally, we train an oscillator network on the MNIST dataset to generate images of handwritten digits 0 and 1.

The characterization of Hamiltonians and other components of open quantum dynamical systems plays a crucial role in quantum computing and other applications. Scientific machine learning techniques have been applied to this problem in a variety of ways, including by modeling with deep neural networks. However, the majority of mathematical models describing open quantum systems are linear, and the natural nonlinearities in learnable models have not been incorporated using physical principles. We present a data-driven model for open quantum systems that includes learnable, thermodynamically consistent terms. The trained model is interpretable, as it directly estimates the system Hamiltonian and linear components of coupling to the environment. We validate the model on synthetic two and three-level data, as well as experimental two-level data collected from a quantum device at Lawrence Livermore National Laboratory.

Equivariant network architectures are a well-established tool for predicting invariant or equivariant quantities. However, almost all learning problems considered in this context feature a global symmetry, i.e. each point of the underlying space is transformed with the same group element, as opposed to a local ``gauge'' symmetry, where each point is transformed with a different group element, exponentially enlarging the size of the symmetry group. Gauge equivariant networks have so far mainly been applied to problems in quantum chromodynamics. Here, we introduce a novel application domain for gauge-equivariant networks in the theory of topological condensed matter physics. We use gauge equivariant networks to predict topological invariants (Chern numbers) of multiband topological insulators. The gauge symmetry of the network guarantees that the predicted quantity is a topological invariant. We introduce a novel gauge equivariant normalization layer to stabilize the training and prove a universal approximation theorem for our setup. We train on samples with trivial Chern number only but show that our models generalize to samples with non-trivial Chern number. We provide various ablations of our setup. Our code is available at https://github.com/sitronsea/GENet/tree/main.

We introduce Superstate Quantum Mechanics (SQM), a theory that considers states in Hilbert space subject to multiple quadratic constraints, with energy'' also expressed as a quadratic function of these states. Traditional quantum mechanics corresponds to a single quadratic constraint of wavefunction normalization with energy expressed as a quadratic form involving the Hamiltonian. When SQM represents states as unitary operators, the stationary problem becomes a quantum inverse problem with multiple applications in physics, machine learning, and artificial intelligence. Any stationary SQM problem is equivalent to a new algebraic problem that we address in this paper. The non-stationary SQM problem considers the evolution of the system itself, involving the same energy'' operator as in the stationary case. Two possible options for the SQM dynamic equation are considered: (1) within the framework of linear maps from higher-order quantum theory, where 2D-type quantum circuits transform one quantum system into another; and (2) in the form of a Gross-Pitaevskii-type nonlinear map. Although no known physical process currently describes such 2D dynamics, this approach naturally bridges direct and inverse quantum mechanics problems, allowing for the development of a new type of computer algorithms. As an immediately available practical application of the theory, we consider using a quantum channel as a classical computational model; this type of computation can be performed on a classical computer.

Physically motivated stochastic dynamics are widely used to sample from high-dimensional distributions. However, such samplers often get trapped in metastable states, approximately sampling from a distribution that differs significantly from the desired stationary state. We rigorously show that for multivariable discrete distributions, the true stationary model can nevertheless be recovered from these metastable samples. This relies on a fundamental observation: for distributions satisfying a strong metastability condition, their single-variable conditional probabilities are on average extremely close to those of the true stationary distribution. This remains true even when the two distributions are far apart under global metrics such as Kullback-Leibler divergence. Consequently, we can effectively learn the true model using a conditional-likelihood estimator even when the samples are drawn from a restricted state space. Extending these general results to Ising models, we prove rigorous parameter and structure learning guarantees. Finally, we demonstrate this phenomenon numerically on higher-alphabet spin glass models.

According to E.T. Jaynes and E.P. Wigner, entropy is an anthropomorphic concept in the sense that in a physical system correspond many thermodynamic systems. The physical system can be examined from many points of view each time examining different variables and calculating entropy differently. In this paper we discuss how this concept may be applied in information entropy; how Shannon's definition of entropy can fit in Jayne's and Wigner's statement. This is achieved by generalizing Shannon's notion of information entropy and this is the main contribution of the paper. Then we discuss how entropy under these considerations may be used for the comparison of password complexity and as a measure of diversity useful in the analysis of the behavior of genetic algorithms.

The basic problem of semantic compression is to minimize the length of a message while preserving its meaning. This differs from classical notions of compression in that the distortion is not measured directly at the level of bits, but rather in an abstract semantic space. In order to make this precise, we take inspiration from cognitive neuroscience and machine learning and model semantic space as a continuous Euclidean vector space. In such a space, stimuli like speech, images, or even ideas, are mapped to high-dimensional real vectors, and the location of these embeddings determines their meaning relative to other embeddings. This suggests that a natural metric for semantic similarity is just the Euclidean distance, which is what we use in this work. We map the optimization problem of determining the minimal-length, meaning-preserving message to a spin glass Hamiltonian and solve the resulting statistical mechanics problem using replica theory. We map out the replica symmetric phase diagram, identifying distinct phases of semantic compression: a first-order transition occurs between phases marked by the emergence of paraphrases, whereas a continuous crossover is seen from extractive to abstractive compression. We speculate on which features of the phase diagram are captured by replica symmetry, and which features change under replica symmetry breaking. We conclude by showing numerical simulations of compressions obtained by simulated annealing and greedy algorithms, and argue that while the problem of finding a meaning-preserving compression is computationally hard in the worst case, there exist efficient algorithms which achieve near optimal performance in the typical case.