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Geometric integrators for adiabatically closed simple thermodynamic systems

A variational formulation for non-equilibrium thermodynamics was developed by Gay-Balmaz and Yoshimura. In a recent article, the first two authors of the present paper introduced partially cosymplectic structures as a geometric framework for thermodynamic systems, recovering the evolution equations obtained variationally. In this paper, we develop a discrete variational principle for adiabatically closed simple thermodynamic systems, which can be utilised to construct numerical integrators for the dynamics of such systems. The effectiveness of our method is illustrated with several examples.

math-ph

Learning a general class of admissible multi-species collision operators from molecular dynamics

We develop a structure-preserving, data-driven collision operator for spatially homogeneous multi-species kinetic systems from molecular dynamics (MD). The operator consists of diagonal self-collision blocks and ordered off-diagonal cross-species blocks to describe intra- and inter-species momentum and energy exchange. Within a local and point-wise identifiable kernel class, we develop the necessary and sufficient condition for the admissible kernel class satisfying the conservation laws, the H-theorem, and the frame indifference. Unlike the classical Landau operator, the off-diagonal kernels are not restricted to be symmetric under permutation of the two velocity variables. This unique structural freedom captures the distinct responses of different species to unresolved correlations and many-body effects arising from micro-scale particle interactions. The equivalent parameterizable kernel formalization enables us to learn a generalized data-driven collision operator directly from MD, where the low-rank tensor representations and random sampling are used to achieve efficient kernel training and numerical simulation. Numerical experiments show that the learned operator accurately predicts transport coefficients and the non-equilibrium relaxation, while retaining discrete conservation and entropy production. In particular, it captures plasma kinetics in the moderately coupled regime, where the predictions of both the Landau and the data-driven model restricted to velocity-permutation symmetry show significant discrepancies.

physics.comp-ph

Asymmetric Coupling Anisotropy for Causal Information Filtering in Physical Reservoirs

We demonstrate a physical mechanism for causal information filtering in a physical reservoir computing (PRC) by exploiting asymmetric coupling anisotropy. Using a network of coupled Duffing oscillators, we show that the directionality of internal coupling induces a spatial gradient in the effective potential, establishing a deterministic upstream-to-downstream information flow. This anisotropy allows for the selective amplification of semantic drifts, triggering a macroscopic saddle-node bifurcation as a physical interlock before global computational failure. Through spatiotemporal analysis of a 50-node system under traveling wave inputs, we confirm that local phase transitions effectively purge anomalous information while preserving the computational integrity of the remaining nodes. The results suggest that the intrinsic causality of the reservoir's topology provides a robust framework for autonomous reliability and fault-tolerant physical intelligence.

nlin.AO

A class of high-order discontinuous-Galerkin methods satisfying infinitely many entropy conditions with provable error estimates and strong convergence for general nonlinear conservation laws

We propose a novel framework for deriving semi-discrete discontinuous-Galerkin (DG) methods using operator semigroups for scalar conservation laws, then apply it to construct a class of high-order OFDG-type schemes [13] satisfying infinitely many local entropy inequalities with general E-fluxes on non-uniform meshes. Such schemes are further generalized to systems of conservation laws in any number of space dimensions by using entropy stable numerical fluxes in the sense of [1]. Finally, we prove optimal error estimates for smooth solutions to nonlinear scalar conservation laws, and prove strong convergence for discontinuous solutions to strictly convex conservation laws via compensated compactness.

math.NA

Variational Continuation for Double Pendulum Periodic Orbits

We present a Hessian-based approach to numerically continue periodic orbits in dynamical systems. A loop (periodic orbit candidate) is parametrized as a Fourier series; a loss function is defined based on the deviation of the loop from the physical differential equations. Unlike previous work relying on hand-derived Jacobians, our method automates the process by leveraging automatic differentiation, a common machine learning technique. The continuation direction can be determined by the flat directions of the loss landscapes (directions with zero eigenvalues), making the search of periodic orbits efficient and guided. Our method is integrator-free, precisely initializes oscillations around unstable fixed points, and efficiently detects orbit family intersections and subharmonic bifurcations. As a demonstration, we present full continuations of periodic double pendulum oscillations from fixed points, showing bifurcations along orbit families and categorizing branches of periodic orbits. In particular, we find periodic orbits where both pendulum masses are never simultaneously at rest, which to our knowledge has been missing in the literature.

cs.LG

Families of relative periodic orbits in the planar three-body problem via consecutive alignments

Relative periodic orbits (RPOs) are solutions of the three-body problem that are periodic in a uniformly rotating reference frame and, in general, quasi-periodic in inertial coordinates. We present a numerical procedure for computing and continuing one-parameter families of RPOs of the planar Newtonian three-body problem. The method exploits consecutive syzygies, understood here as configurations in which the three bodies are aligned and their velocities satisfy the corresponding symmetry conditions. Matching the positions and momenta at two consecutive alignments reduces the computation of RPOs to a low-dimensional nonlinear problem. Its solutions are then numerically continued, and linear stability is determined from the nontrivial eigenvalues of the rotated monodromy matrix after removing the neutral directions associated with conserved quantities and continuous symmetries. The procedure is applied to several mass distributions and initial configurations, producing families of Poincaré, Hill, and binary-type solutions. These families exhibit transitions from nearly circular to highly eccentric motion, changes of stability near resonances and turning points, and absolute periodic solutions when the rotation angle is a rational multiple of 2π. In the Hill families, the continuation connects satellite configurations with circumstellar motion as the smallest body loses its gravitational binding to the intermediate body. Circumbinary and circumstellar configurations are also obtained in the binary regime. The results illustrate the dynamical diversity of RPOs and provide coherent three-body motions that can be used as prescribed trajectories in restricted four-body models.

math.DS

Physics-Guided Concentration Inference from Resistance Transients in a Mixed-Phase SnO-SnO$_2$ Carbon Monoxide Sensor with p-n Switching

This work presents a physics-guided machine-learning framework for carbon monoxide concentration inference from experimentally measured resistance transients of a mixed-phase SnO-SnO$_2$ material gas sensor exhibiting temperature-dependent p-n switching behavior. Cycle-level transient responses are represented through physically interpretable descriptors and complemented by compact fast Fourier transform (FFT) and discrete wavelet transform (DWT)-based summaries. Using leakage-aware grouped cross-validation, we study both multi-class concentration classification and continuous concentration regression for the p-type and n-type sensing regimes separately. Across both regimes, fused features provide the strongest overall performance, while the physics-guided descriptor block remains highly competitive, indicating that the dominant concentration information is already encoded in physically meaningful transient dynamics. The p-type branch shows the best concentration-class discrimination, with the fused Random Forest classifier reaching approximately $96.5\%$ accuracy, whereas the n-type branch yields the best quantitative concentration estimation, with the fused Random Forest regressor achieving an MAE$\approx 1.48$ ppm and an R$^2$ $\approx 0.992$. These results reveal a clear dual-regime behavior: p-type sensing is particularly favorable for classification, whereas n-type sensing is more favorable for high-fidelity regression. More broadly, the study demonstrates that leakage-aware, cycle-level, physics-guided machine learning can extend conventional gas-sensing analysis beyond single-response metrics while preserving physical interpretability

physics.chem-ph

Convergence and efficiency proof of quantum imaginary time evolution for bounded order systems

Many current and near-future applications of quantum computing utilise parametric families of quantum circuits and variational methods that can suffer from obstacles including non-convergence to the global minimum due to local minima, critical slowing down, or exponential resource scaling. Here we show that quantum imaginary time evolution can overcome these obstacles if the underlying physical system satisfies a set of conditions. This includes many relevant applications such as ground state preparation for local theories in physics or chemistry, combinatorial optimisation problems, or quantum machine learning. In particular, we analyse the quantum imaginary time evolution showing convergence guarantees to the global minimum without critical slowing down and providing a priori estimates on the required evolution time which scale linearly in system size and inverse energy gap. Furthermore, a provided complexity analysis shows that quantum imaginary time evolution can be efficiently compiled into a parametric quantum circuit, finding the optimal parameters included, for a large class of physically relevant problems.

quant-ph

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

Impact of Data Loss in Postprocessing on Training and Inference of Quantum Neural Networks

As quantum hardware scales to larger devices, the classical software layers that interface with it must evolve in step. Postprocessing routines developed and tested primarily in simulator settings can encode assumptions that no longer hold on utility-scale devices, leading to data loss that can be difficult to detect from high-level model outputs alone. We present a case study of \texttt{SamplerQNN}, the sampling-based quantum neural network class in the Qiskit Machine Learning library. Here, the postprocessing method applies a filter that assumes measurement bit-strings are in virtual qubit space. On our quantum hardware runs, where bit-strings span over 100 physical qubits, this filter led to the loss of 85 to 99.6\% of valid measurement shots, depending on the transpiler's qubit placement. The resulting probability vector is unnormalised, allowing distorted prediction and loss values to propagate through the model without an API-level warning. We demonstrate the impact across five experiments on two IBM backends: for inference, accuracy drops from 0.94 to 0.39 on the same raw measurements; for training, the loss signal is compressed by 22 to 27$\times$, substantially reducing the sensitivity of the optimiser to the objective landscape. The behaviour arises in all released versions of the library (0.8.4 to 0.9.0). We implemented a layout-based marginalisation fix, merged into the GitHub codebase as Pull Request \#1041, that makes \texttt{SamplerQNN} postprocessing forward-compatible with current and upcoming hardware.

quant-ph

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

CARDIO-Affect: A Hamiltonian-Variability Framework for Spatio-Temporal Emotional Pattern Recognition with Manifold-Based Individual and Group Profiling

We present CARDIO-Affect, a complex-systems theoretical framework for long-term emotional dynamics in bounded social groups, with explicit uncertainty quantification at every layer. Long-period naturalistic emotion in stable small groups exhibits hallmarks of complex systems -- multi-stable attractors, weak chaos, long-range memory, and sparse heterogeneous coupling -- invisible to conventional short-clip facial-emotion analysis. CARDIO-Affect treats individual emotion as a multi-stable nonlinear stochastic dynamical system and group emotion as a sparsely-coupled network with emergent macrostates, formalised through six propositions and four pillars: (i) statistical mechanics with neural-parameterised Hamiltonian SDE over asymmetric potentials; (ii) information geometry on a 45-dimensional Fisher-Rao manifold; (iii) topological data analysis for invariant trajectory signatures; (iv) HRV-inspired Emotional Variability Analytics (EVA) decomposing each person-day into multi-scale time/frequency/nonlinear measures. We validate on the first 30.1-month longitudinal in-the-wild facial-emotion corpus (companion: arXiv:2510.15221) by discovering three falsifiable paradoxes: Sparse-Contagion (R_0=0.36, density 2.7%, 8 BH-FDR edges), Asymmetric-Persistence (negative dwell 5.85x positive, 1.77D potential gap), and Crisis-Inversion (Shanghai 2022 lockdown naive d=-0.40 collapses to permutation-p=0.94 under BSTS + synthetic-control). On synthetic benchmarks, CARDIO-EBM v2 matches asymptotically optimal Granger on linear VAR data (Class A AUROC 0.984+/-0.012 vs Granger 0.997+/-0.001, 5 seeds) but fails on tanh-coupled nonlinear data (Class B AUROC 0.490 vs Granger 0.796), a documented limitation of the linear mask-self estimator. We release framework code and the full reproduction pipeline.

physics.soc-ph

Quantum matrix arithmetics with Hamiltonian evolution

The efficient implementation of matrix arithmetic operations underpins the speedups of many quantum algorithms. We develop a suite of methods to perform matrix arithmetics -- with the result encoded in the off-diagonal blocks of a Hamiltonian -- using Hamiltonian evolutions of input operators. We show how to maintain this $\textit{Hamiltonian block encoding}$, so that matrix operations can be composed one after another, and the entire quantum computation takes $\leq 2$ ancilla qubits. We achieve this for matrix multiplication, matrix addition, matrix inversion, Hermitian conjugation, fractional scaling, integer scaling, complex phase scaling, as well as singular value transformation for both odd and even polynomials. We also present an overlap estimation algorithm to extract classical properties of Hamiltonian block encoded operators, analogous to the well known Hadamard test, at no extra cost of qubit. Our Hamiltonian matrix multiplication uses the Lie group commutator product formula and its higher-order generalizations due to Childs and Wiebe. Our Hamiltonian singular value transformation employs a dominated polynomial approximation, where the approximation holds within the domain of interest, while the constructed polynomial is upper bounded by the target function over the entire unit interval. We describe a circuit for simulating a class of sum-of-squares Hamiltonians, attaining a commutator scaling in step count, while leveraging the power of matrix arithmetics to reduce the cost of each simulation step. In particular, we apply this to the doubly factorized tensor hypercontracted Hamiltonians from recent studies of quantum chemistry, obtaining further improvements for initial states with a fixed number of particles. We achieve this with $1$ ancilla qubit.

quant-ph

Adaptive Epidemic Dynamics on Hypergraphs with Group-Level Immunization and Rewiring

Understanding how higher-order social structures shape epidemic spreading requires models that couple group interactions with adaptive behavior. We introduce an adaptive simplicial susceptible-infected-susceptible (s-SIS) model on d-uniform hypergraphs, where both node states and hyperedge activity co-evolve in response to local infection pressure. Hyperedges represent group interactions of fixed size and dynamically reduce their activity through a feedback mechanism in highly infected environments. Within this framework, we design two classes of hyperedge-level interventions: (i) risk-driven immunization, combining spontaneous, activity-based isolation with targeted deactivation guided by hyperedge infection pressure, and (ii) structural rewiring, which reconstructs group structures either randomly or via degree-preferential attachment. By extending the microscopic Markov chain approximation to higher-order interactions, we derive analytical conditions for the existence and stability of both endemic and disease-free stationary states. Our analysis shows that adaptive hyperedge feedback can induce discontinuous phase transitions, nonlinear epidemic thresholds, and bistable regimes in which sufficiently high initial prevalence drives the system to a disease-free equilibrium. Extensive Monte Carlo simulations support the theory and confirm that targeted immunization and degree-preferential rewiring substantially suppress epidemic prevalence, outperforming random strategies. These results demonstrate that higher-order interactions and adaptive group-level responses fundamentally reshape epidemic bifurcations and suggest principles for designing effective intervention policies in complex social systems.

physics.soc-ph

Higher-order rich clubs and configuration models on general directed hypergraphs

Detecting structure in complex networks, especially those arising from physical systems, is a central problem across the sciences. One approach is via rich club analysis, which identifies important vertices using a centrality metric and measures whether those vertices are more tightly interconnected than expected by chance. While informative, this approach captures only pairwise interactions, missing out on higher-order ones known to shape the structure and function of many complex systems. We propose a hyper-rich club pipeline that asks whether central vertices are more tightly interconnected than expected by chance through hyperedges encoding higher-order interactions, which also enables the inclusion of important, often omitted, directional information. We work in a broad class of hypergraphs, which we call general directed hypergraphs, that includes as special cases undirected hypergraphs, head-and-tail directed hypergraphs, and totally ordered hypergraphs (a hypergraph related to directed simplicial complexes from topological data analysis). This unifies several non-equivalent notions of directed hypergraph under one definition. On these hypergraphs we define a hyper-rich club framework whose concrete construction depends on explicit choices the domain scientist fixes according to their research goals. Particular choices recover the existing rich club notions for graphs and undirected hypergraphs, and yield the first such notion for each version of directed hypergraphs. We demonstrate that the pipeline recovers meaningful structure in data by studying networks of very different origins: connectomes, temporal networks of infectious spread, networks of poems, and the XGI hypergraph database, in each case detecting structure the standard graph rich club misses.

cs.SI

Why Multi-Layer Message Passing Works: Completeness Theory for Graph Neural Network Interatomic Potentials

We prove that the Hypergraph Neural Network, an invariant architecture with 3-body message passing, is a universal approximator for potential energy surfaces. Our main contribution is a multi-layer completeness theory. We show that $L$ layers of message passing on sparse, cutoff-based graphs achieve the same representational power as having access to the full $L$-hop neighborhood, provided the configurations are generic, satisfy an overlap condition and a connectivity condition. This provides the first rigorous justification for the common practice of using multi-layer message passing with a per-layer cutoff smaller than the physical interaction range, the setting used by virtually all practical graph neural network based machine-learned interatomic potentials. As immediate consequences, we show that both DPA3 and CHGNet architectures inherit universal approximation.

cs.LG

Functional Connectivity Networks for Transportation Delay Analysis: from Theory to Software

Within the endeavour of modelling and understanding the propagation of delays in transportation networks, an approach that has attracted increasing interest in the last decade is the creation of functional network representations. These graphs map elements of interest (e.g. airports or stations) as nodes, and derive pairwise propagation patterns from their dynamics through correlation and causality tests. In spite of multiple notable results, this approach still lacks a coherent framework, with decisions related to many fundamental steps being left to the judgement of the researcher. We here provide an introduction to the theory behind functional networks for transportation systems, detailing the main steps and the associated pitfalls. We further introduce a Python package, delaynet, designed to support the researcher in the reconstruction and analysis of such networks. We finally present an analysis of the propagation of delays in the Swiss train system; and discuss future research steps.

physics.soc-ph

Learning to Trace Seiberg Dualities

Dualities play an important role in establishing both microscopic and emergent phenomena in a wide range of physical systems. In practice, though, it can often be computationally challenging to establish when two systems are dual, even when all of the "rules of the game" are well-known. Said differently, when confronted with two systems, how can one efficiently establish that they are in fact dual? In this paper we use machine learning methods to address this question for Seiberg dualities of supersymmetric quiver gauge theories. Mathematically, this involves establishing mutations of quivers, which is in turn a variation on the theme of "learning to unknot". On the one hand, this leads us to a practical tool for establishing the computational complexity of different dualities. On the other hand, it also allows us to study how different network architectures learn how to trace Seiberg dualities. We find that for quivers with a modest number of quiver nodes (of order $10$), different network architectures consisting of transformers and multi-layer perceptrons tend to outperform deterministic algorithms. Supplementing the network by well-established pathfinder algorithms (essentially "Google Maps for quivers") leads to an additional improvement in the efficiency and accuracy of the search strategy. We anticipate that this class of questions can serve as a useful benchmark for frontier AI models applied to theoretical physics.

hep-th