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24 recordsLinked to original sources
arXiv2026

A unified geometric design framework for kirigami structures

In recent years, kirigami metamaterials have been widely studied and applied in science and engineering. While various two- and three-dimensional kirigami design methods have been developed, most of them are only applicable to a limited class of kirigami structures. In this work, we develop a unified framework for kirigami design that encompasses a wide range of 2D-to-2D, 2D-to-3D, and 3D-to-3D shape-morphing effects, as well as additional geometric and physical properties such as compact reconfigurability and rigid deployability. In particular, by reformulating the design task as a length-based constrained optimization problem and solving it simultaneously for multiple target states of the kirigami structure, our unified design framework enables greater design flexibility and stronger theoretical support. Experimental results with a wide range of shape-morphing effects are presented to demonstrate the effectiveness of our framework. We further present a rigorous theoretical analysis of several key aspects of kirigami design, covering inertia transposition, aspect-ratio law, and angle defects, thereby elucidating important design rules and limitations. Altogether, our work paves a new way for the design of shape-morphing mechanical metamaterials.

cond-mat.soft↗
arXiv2026

Ab initio Modeling of MoS2/Oxide Device Interfaces with Machine Learned Electronic Structures

We introduce a new ab initio approach to simulate semiconductor devices that integrates scalable machine-learned (ML) electronic structure models with an advanced quantum transport (QT) solver. The developed framework enables 10,000X speedups over density functional theory to produce the Hamiltonian matrix of devices made of >20,000 atoms, while offering high prediction accuracy. We use its unique features to investigate MoS2/oxide samples and single-layer MoS2 field-effect transistors, where the surrounding oxide layers, here, HfO2 or Al2O3, are explicitly included into the QT domain. In particular, we reveal that the presence of undercoordinated metal atoms (Hf or Al) close to the semiconductor-oxide interface significantly affects the magnitude of the electronic current and its propagation through MoS2.

cond-mat.mtrl-sci↗
arXiv2026

Evaluating LLM-based AI agents integrated with materials synthesis tools: the case of atomic layer deposition

This work provides an overview of the different strategies that can be used to evaluate the performance of AI models and agents based on large language models (LLMs) for materials synthesis. After providing a brief overview of the key technologies behind the current generation of AI agents based on LLMs, we summarize the different approaches to evaluating these models in the context of materials science and in particular on materials synthesis, with a specific emphasis on scenarios in which the models are directly integrated with experimental tools. We discuss evaluation strategies spanning knowledge and reasoning benchmarks, tool-use benchmarks, and closed loop benchmarks involving the interaction with experimental systems or realistic virtual tools. We use atomic layer deposition (ALD) as a case study, emphasizing how existing approaches in the literature both build from general approaches used beyond materials science and can be generalized to other materials synthesis techniques. Finally, we provide a practical evaluation framework to evaluate LLMs in the context of materials synthesis

cond-mat.mtrl-sci↗
arXiv2026

Large language model-enabled automated data extraction for concrete materials informatics

The promise of data-driven materials discovery remains constrained by the scarcity of large, high-quality, and accessible experimental datasets. Here, we introduce a generalizable large language model (LLM)-powered pipeline for automated extraction and structuring of materials data from unstructured scientific literature, using concrete materials as a representative and particularly challenging example. The pipeline exhibits robust performance across a broad range of LLMs and achieves an $F_1$ score of up to 0.98 for diverse composition--process--property attributes. Within one hour, it extracts nearly 9,000 high-quality records with over 100 attributes from a corpus screened from more than 27,000 publications, enabling the construction of the largest open laboratory database for blended cement concrete. Machine learning analyses underscore the importance of large, diverse, and information-rich datasets for enhancing both in-distribution accuracy and out-of-distribution generalization to unseen materials. The proposed pipeline is readily adaptable to other materials domains and accelerates the development of scalable data infrastructures for materials informatics.

cond-mat.mtrl-sci↗
arXiv2026

Physics-informed learning for the inverse problem in resonant ultrasound spectroscopy

Inferring elastic constants from resonant ultrasound spectra is a nonlinear and typically overdetermined inverse problem based on finite spectral data. We formulate the Rayleigh-Ritz inverse problem as a constrained inverse-isospectral problem on the set of physically admissible elasticity tensors. This induces effective low-dimensional variables for the inverse map on the admissible elasticity manifold: length and elastic scales, aspect-ratio coordinates, scale-free spectral features, and stability-respecting elastic ratios. We use these variables to construct a physics-informed learning pipeline in which a regression model acts only on reduced spectral and geometric features, while scale recovery and final elastic-constant reconstruction are imposed analytically. For the full cubic benchmark, the reconstructed constants have MAE values of $20.37(35.15)$, $24.30(41.33)$, and $2.13(3.66)~\mathrm{GPa}$ for $C_{11}$, $C_{12}$, and $C_{44}$. In the fixed-geometry benchmark, the corresponding cubic MAPE values are $4.14(3.87)\%$, $8.31(8.50)\%$, and $2.44(2.86)\%$, while the isotropic values are $4.0(3.6)\%$ and $0.4(0.3)\%$ for the bulk and shear moduli. The inverse problem then becomes a constrained regression problem in variables adapted to the geometry, scaling, crystal symmetry, and thermodynamic stability of Hookean elasticity.

cond-mat.mtrl-sci↗
arXiv2026

Phase-field digital image correlation for integrated displacement and damage measurements

This work presents a novel digital image correlation (DIC) framework for full-field measurements of displacement, strain, and damage, based on a phase field (PF) approach. The idea is to take advantage of the ability of the PF method to track complex crack morphologies and to provide a natural way in DIC to perform damage and crack measurements from experimental speckle images, in addition to displacement and strain fields. Moreover, incorporating the damage variable into DIC can improve the displacement accuracy near the crack tip, and can avoid the need of user-defined masks when dealing with cracked samples, which is advantageous when cracks become complex and the manual application of masks becomes challenging. The theoretical formulation of the proposed framework, namely PF-DIC, was presented in detail in the paper, along with a finite element implementation. Numerical examples have demonstrated the capability of the proposed PF-DIC in terms of capturing different types of cracks while providing similar measurement accuracy to that of masked DIC. Additionally, it is shown that the PF-DIC can be easily adapted to selectively identify critical cracks under specific loading conditions or mechanisms for damage assessment and diagnostic purposes. The proposed DIC framework can be used to characterize material defects, support structural health monitoring, and enable a potential unification of PF simulations and experimental fracture measurements

math.NA↗
arXiv2026

AutoREC: A reinforcement learning platform for equivalent circuit model generation

This paper introduces AutoREC, an open-source Python platform for developing, training, and evaluating reinforcement learning (RL) agents that automatically generate equivalent circuit models (ECMs) from electrochemical impedance spectroscopy (EIS) data. Although ECMs are widely used to interpret EIS measurements, their identification typically relies on manual trial-and-error, requiring domain expertise and limiting scalability, particularly in autonomous experimental pipelines such as self-driving laboratories. In AutoREC, ECM generation is formulated as a Markov decision process in which an RL agent sequentially modifies a circuit topology based on the current state, available actions, and feedback from the resulting model. The platform supports an end-to-end workflow encompassing EIS preprocessing with selectable impedance representations, agent setup and training, ECM generation for new measurements, and visualization-based evaluation and analysis of agent decision-making. AutoREC implements a configurable Double Deep Q-Network (DDQN) agent with prioritized experience replay and a dedicated dead-loop mitigation strategy for navigating the complex circuit-generation action space efficiently. To demonstrate the platform, we trained and evaluated a representative agent on synthetic EIS datasets and applied it to previously unseen experimental spectra from battery, corrosion, oxygen evolution reaction, and CO$_2$ reduction systems. These case studies illustrate the end-to-end capabilities of AutoREC while revealing challenges associated with experimental complexity and limited training-data coverage. The demonstrated agent serves as a reference implementation; AutoREC provides an extensible foundation through which users can develop and evaluate agents tailored to their specific electrochemical systems and research objectives.

cs.LG↗
arXiv2026

Evaluating a 4B open-weights local LLM for agentic DFT workflows: a literature reproducibility audit

Agentic workflows in materials science relying on hosted commercial models face severe reproducibility, economic, and data-privacy constraints. To explore fully local agentic science, this work evaluates an open-weights Qwen3:4B model executing an autonomous scientific pipeline across varying hardware constraints. Applied to pentagonal two-dimensional materials, the system extracts parameters from unstructured text, translates them into density functional theory (DFT) inputs, and drives simulations to convergence under a strict neurosymbolic architecture where agents propose and deterministic code disposes. The workflow is guarded by verbatim text grounding and multi-pass inference unions to counteract hardware-induced structural collapse. Evaluated against 201 expert judgements, the extractor achieves 95.7% precision (95% CI 90.3-98.1%) and 67.3% recall (59.8-74.0%), ensuring extracted parameters are strictly factual. However, precision identifying absent parameters does not exceed 47.0%, establishing that the measured omission rate constitutes a loose upper bound on true literature incompleteness. Across three hardware configurations, complete GPU residency governs extraction quality more fundamentally than weight or cache precision, raising Matthews correlation from 0.414 to 0.530 at fixed quantisation and to 0.560 with an unquantised cache. A corpus-scale audit indicates only 19 (33.3%) of the 57 studies are reproducible in principle, reporting every method parameter needed to re-initialise the calculation. Driven to convergence, the workflow reproduces published lattice constants with a mean absolute relative error of 2.3% where the relaxed structure retains its prototype, establishing that lightweight open-weights models can reliably drive autonomous agentic workflows when bounded by deterministic code gates.

cond-mat.mtrl-sci↗
arXiv2026

The thermodynamic freedom of a thermodynamic computer

Thermodynamic computers are stochastic physical devices designed to perform calculations at the thermal energy scale. Their operation is constrained by the equations of stochastic thermodynamics, among which are a set of bounds, known as speed limits, that relate a thermodynamic computer's run time to its computational progress and the heat it dissipates. Using the Wasserstein speed limit we assess the thermodynamic efficiency of a simulation model of a thermodynamic computer trained to perform a standard machine-learning classification task. On this task the thermodynamic computer is as capable as a simple multilayer perceptron. We show that different inference protocols allow the computer to operate within 40\% of the thermodynamic limit of efficiency without loss of accuracy, or to perform inference increasingly rapidly at fixed accuracy and thermodynamic efficiency. These results indicate that a thermodynamic computer designed for a particular task retains considerable freedom in its thermodynamic operation.

cond-mat.stat-mech↗
arXiv2026

Breakdown of Edgeworth Expansion in Finite-Blocklength Regime and Exact Absorption via $q$-Deformation

This paper addresses the structural breakdown of the Edgeworth expansion in the finite-blocklength (FBL) regime, where conventional asymptotic approximations yield unphysical negative probabilities in the deep-tail region. We propose a $q$-deformed framework that resolves this inconsistency by replacing additive polynomial perturbations with a geometric deformation of the information density space. Motivated by the linearization of nonlinear dynamics, we prove that dynamically scaling the $q$-logarithmic parameter exactly absorbs the third-order skewness while preserving global nonnegativity. We establish a universal asymptotic matching, demonstrating that the framework encapsulates higher-order asymptotic scales. Numerical results confirm that the proposed method matches the state-of-the-art precision of the Cornish-Fisher bound without the risk of negative probabilities. The framework offers a robust and computationally stable foundation for evaluating operational limits in ultra-reliable communications such as 6G and URLLC.

cs.IT↗
arXiv2023

Information geometric bound on general chemical reaction networks

We investigate the dynamics of chemical reaction networks (CRNs) with the goal of deriving an upper bound on their reaction rates. This task is challenging due to the nonlinear nature and discrete structure inherent in CRNs. To address this, we employ an information geometric approach, using the natural gradient, to develop a nonlinear system that yields an upper bound for CRN dynamics. We validate our approach through numerical simulations, demonstrating faster convergence in a specific class of CRNs. This class is characterized by the number of chemicals, the maximum value of stoichiometric coefficients of the chemical reactions, and the number of reactions. We also compare our method to a conventional approach, showing that the latter cannot provide an upper bound on reaction rates of CRNs. While our study focuses on CRNs, the ubiquity of hypergraphs in fields from natural sciences to engineering suggests that our method may find broader applications, including in information science.

physics.chem-ph↗
arXiv2026

Emergent aggregation from collective foraging

Collective behaviour in living systems is usually modelled as the outcome of a \emph{direct} social drive: agents are rewarded, or hard-wired, to align with or approach their neighbours. Here we show that aggregation can instead emerge from an \emph{indirect} objective. We let reinforcement learning foragers, initially performing a random walk, optimize their dynamics from a purely individual reward for finding replenishable targets, while perceiving only their conspecifics and never the targets themselves. As the visual range grows, the agents undergo a sharp crossover from an environment-tuned individual search to a scale-agnostic collective one, and this crossover coincides with the onset of spatial aggregation. Thus a collective phase arises as a by-product of optimal foraging, without any direct reward for grouping. A minimal analytical first-passage model reproduces the transition as a crossover between the two search strategies. Our results identify indirect, resource-driven reward as a generic route to emergent collective phenomena.

cond-mat.stat-mech↗
arXiv2026

Energy-Based Dynamical Models for Neurocomputation, Learning, and Optimization

Recent advances at the intersection of control theory, neuroscience, and machine learning have revealed novel mechanisms by which dynamical systems perform computation. These advances encompass a wide range of conceptual, mathematical, and computational ideas, with applications for model learning and training, memory retrieval, data-driven control, and optimization. This tutorial focuses on neuro-inspired approaches to computation that aim to improve scalability, robustness, and energy efficiency across such tasks, bridging the gap between artificial and biological systems. Particular emphasis is placed on energy-based dynamical models that encode information through gradient flows and energy landscapes. We begin by reviewing classical formulations, such as continuous-time Hopfield networks and Boltzmann machines, and then extend the framework to modern developments. These include dense associative memory models for high-capacity storage, oscillator-based networks for large-scale optimization, and proximal-descent dynamics for composite and constrained reconstruction. The tutorial demonstrates how control-theoretic principles can guide the design of next-generation neurocomputing systems, steering the discussion beyond conventional feedforward and backpropagation-based approaches to artificial intelligence.

cs.LG↗
arXiv2026

Criticality and universality in network dismantling

Identifying the smallest set of elements whose removal dismantle a complex network, known as the network dismantling problem, is a fundamental task with many practical applications. Whereas network dismantling has been extensively studied over the past decade, most work has focused on developing efficient algorithms for large but finite networks. By contrast, the physics of the network dismantling process, namely how the network structural connectivity is affected by the removal of nodes or edges, remains largely unexplored in the thermodynamic limit. Here, we shed light on this understudied aspect of network dismantling by introducing an adaptive biased percolation process able to optimally dismantle a network. Through a systematic analysis of synthetic network models, we find that the proposed percolation process displays a universal phase transition, characterized by the abrupt and simultaneous disappearance of both the giant connected component and the largest 2-core, across networks with markedly different degree distributions. Simulations on real networks further support this universality, indicating that the physics of network dismantling is insensitive to a broad range of topological properties. Together, these results suggest that a topology-agnostic theory could be developed to explain the critical behavior of network dismantling.

physics.soc-ph↗
arXiv2023

Local minima in quantum systems

Finding ground states of quantum many-body systems is known to be hard for both classical and quantum computers. As a result, when Nature cools a quantum system in a low-temperature thermal bath, the ground state cannot always be found efficiently. Instead, Nature finds a local minimum of the energy. In this work, we study the problem of finding local minima in quantum systems under thermal perturbations. While local minima are much easier to find than ground states, we show that finding a local minimum is computationally hard for classical computers, even when the task is to output a single-qubit observable at any local minimum. In contrast, we prove that a quantum computer can always find a local minimum efficiently using a thermal gradient descent algorithm that mimics the cooling process in Nature. To establish the classical hardness of finding local minima, we consider a family of two-dimensional Hamiltonians such that any problem solvable by polynomial-time quantum algorithms can be reduced to finding ground states of these Hamiltonians. We prove that for such Hamiltonians, all local minima are global minima. Therefore, assuming quantum computation is more powerful than classical computation, finding local minima is classically hard and quantumly easy.

quant-ph↗
arXiv2026

Bellman-sufficient Information Complexity

We introduce Bellman-sufficient information complexity for minimax analysis of sequential decision problems. A Bellman-sufficient state retains enough of the history to close the controlled recursion, while an index $Y=χ(Ω)$ specifies the decision-relevant information being charged. The upper bound is a log-penalized Bellman program; the lower bound is a Bellman--Fano comparison along an algorithm-dependent reference trajectory. If the two values match at a common localization scale and the stated admissibility, calibration, and growth conditions hold, they form an information-risk sandwich. UCB, E2D, and AMS/EBO control or relax the upper Bellman bracket in different ways. For the main application, we give a negative answer to a widely studied form of the GP--UCB minimax-optimality question. For every $0<α<1/4$, we construct one bounded continuous kernel whose minimax regret is $Θ(T^{1-α})$ along an infinite sequence of horizons, while two globally calibrated GP--UCB rules incur linear regret under one fixed truth. An epochwise finite-marginal action-index AIR Bellman policy, implemented through robust AIR/AMS/EBO control, attains the minimax order. The construction separates realized information from the cost of uniform optimism: many low-value directions inflate the exploration multiplier and change the trajectory. Through the canonical RKHS feature map, it also yields a finite-horizon polynomial minimax separation for the specified maximal-information-calibrated LinUCB rule. A reproducible experiment illustrates the mechanism.

cs.LG↗
arXiv2026

Propensity Straight-Through Gradients for Discrete Stochastic Systems

Continuous-time Markov chains (CTMCs) provide the backbone for modeling discrete stochastic dynamics across applied, physical, and biological sciences. Their integration with modern gradient-based machine learning, however, is limited by the hard categorical event selection intrinsic to Gillespie-type simulation algorithms. We exploit the affine state update to obtain the exact one-step conditional-mean sensitivity by differentiating normalized reaction propensities. We pair this backward rule with exact forward trajectories to define the propensity straight-through (PST) estimator. At the trajectory level, we show that one-step sensitivities composed across events can depart from the exact multistep sensitivity. We derive the resulting per-step discrepancy in closed form and prove that it vanishes identically for affine downstream dependence. PST matches the accuracy of Gumbel-Softmax straight-through across all benchmarks: reversible dimerization (0.06% error), a genetic oscillator (1.7% error), a 50-task repressilator suite (0.17% median error), and patch-clamp ion-channel recordings ($R^2$ = 0.988). Under matched settings, PST converges 3.0-fold faster on the oscillator and 2.1-fold faster on the ion channel. At deep-learning scale, PST trains a 203,796-parameter stochastic reaction network with hard sampling, reaching 98.22% MNIST digit classification accuracy. By differentiating an exact conditional mean rather than a relaxed sample, PST offers a temperature- and Gumbel-free path to scalable gradient-based learning through exact stochastic trajectories.

q-bio.QM↗
arXiv2026

Landau theory of quenched criticality in linear in-context learning

In-context learning (ICL) allows a pretrained model to infer a new task from examples supplied in its prompt without updating its parameters. In linear models of ICL, the prediction error develops a double-descent singularity when the number of pretraining samples becomes comparable to the number of learnable parameters. We formulate this interpolation singularity as a critical phenomenon of a quenched disordered system. By comparing annealed and quenched descriptions of the same linear ICL model, we identify the connected sample-to-sample fluctuations of the learned parameters as the microscopic origin of the singular error. A Landau potential is constructed by integrating the cavity self-consistency equation for the renormalized ridge parameter $ξ$. The role of (magnetization) order parameter is played by $ξ$, while the bare ridge parameter $λ$ becomes its conjugate magnetic field. The normalized sample complexity $τ$ acts as a temperature and the double-descent singularity occurs at the critical temperature $τ_c =1$. The Landau susceptibility is precisely the quantity that diverges in the fluctuation contribution to the prediction error. The order parameter is closely related to the fraction of zero eigenvalues of the empirical relaxation matrix in the ridgeless limit, which define flat directions in the learning dynamics. The Landau theory is generically cubic in the order parameter with critical exponents $(β_{\rm cr},δ_{\rm cr},γ_{\rm cr})=(1,2,1)$. In the large-context regime, there appears a pseudogap-like regime characterized by suppressed order parameter. Predictions of the Landau theory are independently confirmed from numerical solutions of the original learning problem with good quantitative agreement. Our results pave the way for solid statistical-physics understanding of the interpolation criticality in linear in-context learning.

cond-mat.dis-nn↗