Daily Papers

Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enabling direct evaluation of energies and forces from their predictions. However, despite their physical grounding, existing Hamiltonian models are evaluated mainly by reconstruction metrics, leaving it unclear how well they perform as energy-force predictors. We address this gap with a benchmark that computes energies and forces directly from predicted Hamiltonians. Within this framework, we propose QHFlow2, a state-of-the-art Hamiltonian model with an SO(2)-equivariant backbone and a two-stage edge update. QHFlow2 achieves 40% lower Hamiltonian error than the previous best model with fewer parameters. Under direct evaluation on MD17/rMD17, it is the first Hamiltonian model to reach NequIP-level force accuracy while achieving up to 20times lower energy MAE. On QH9, QHFlow2 reduces energy error by up to 20times compared to MACE. Finally, we demonstrate that QHFlow2 exhibits consistent scaling behavior with respect to model capacity and data, and that improvements in Hamiltonian accuracy effectively translate into more accurate energy and force computations.

State space models (SSM) have been widely applied for the analysis and visualization of large sequential datasets. Sequential Monte Carlo (SMC) is a very popular particle-based method to sample latent states from intractable posteriors. However, SSM is significantly influenced by the choice of the proposal. Recently Hamiltonian Monte Carlo (HMC) sampling has shown success in many practical problems. In this paper, we propose an SMC augmented by HMC (HSMC) for inference and model learning of nonlinear SSM, which can exempt us from learning proposals and reduce the model complexity significantly. Based on the measure preserving property of HMC, the particles directly generated by transition function can approximate the posterior of latent states arbitrarily well. In order to better adapt to the local geometry of latent space, the HMC is conducted on Riemannian manifold defined by a positive definite metric. In addition, we show that the proposed HSMC method can improve SSMs realized by both Gaussian Processes (GP) and Neural Network (NN).

Calculating the action and the interaction Hamiltonian at higher orders in cosmological perturbation theory is a cumbersome task. We employ the formalism of EFT of inflation in models of single field ultra slow-roll inflation and obtain a non-perturbative result for the Hamiltonian in terms of the Goldstone field pi. To complete the dictionary, a non-linear relation between the curvature perturbations and pi is presented. Equipped with these non-linear results, we calculate the higher order loop corrections in USR models which are employed for PBHs formation. It is shown that the loop corrections on long CMB scales increase rapidly with the number of loop L and the setup will go out of perturbative control at the four-loop level.

We introduce a new predator-prey model by replacing the growth and predation constant by a square matrix, and the population density as a population vector. The classical Lotka-Volterra model describes a population that either modulates or converges. Stability analysis of such models have been extensively studied by the works of Merdan (https://doi.org/10.1016/j.chaos.2007.06.062). The new model adds complexity by introducing an age group structure where the population of each age group evolves as prescribed by the Leslie matrix. The added complexity changes the behavior of the model such that the population either displays roughly an exponential growth or decay. We first provide an exact equation that describes a time evolution and use analytic techniques to obtain an approximate growth factor. We also discuss the variants of the Leslie model, i.e., the complex value predator-prey model and the competitive model. We then prove the Last Species Standing theorem that determines the dominant population in the large time limit. The recursive structure of the model denies the application of simple regression. We discuss a machine learning scheme that allows an admissible fit for the population evolution of Paramecium Aurelia and Paramecium Caudatum. Another potential avenue to simplify the computation is to use the machinery of quantum operators. We demonstrate the potential of this approach by computing the Hamiltonian of a simple Leslie system.

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum chemistry datasets focus on chemical properties and atomic forces, the ability to achieve accurate and efficient prediction of the Hamiltonian matrix is highly desired, as it is the most important and fundamental physical quantity that determines the quantum states of physical systems and chemical properties. In this work, we generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 999 or 2998 molecular dynamics trajectories and 130,831 stable molecular geometries, based on the QM9 dataset. By designing benchmark tasks with various molecules, we show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules. Both the QH9 dataset and the baseline models are provided to the community through an open-source benchmark, which can be highly valuable for developing machine learning methods and accelerating molecular and materials design for scientific and technological applications. Our benchmark is publicly available at https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench.

This paper introduces a novel Hamiltonian-inspired neural network approach to credit scoring, designed to address the challenges of class imbalance and out-of-time (OOT) prediction in financial risk management. Drawing from concepts in Hamiltonian mechanics, we develop a symplectic optimizer and a new loss function to capture the complex dynamics of credit risk evolution. Using the Freddie Mac Single-Family Loan-Level Dataset, we evaluate our model's performance against other machine learning approaches. Our method shows superior discriminative power in OOT scenarios, as measured by the Area Under the Curve (AUC), indicating better ranking ability and robustness to class imbalance. The Hamiltonian-inspired approach shows particular strength in maintaining consistent performance between in-sample and OOT test sets, suggesting improved generalization to future, unseen data. These findings suggest that physics-inspired techniques offer a promising direction for developing more robust and reliable credit scoring models, particularly in uncertain economic situations.

When applying quantum computing to machine learning tasks, one of the first considerations is the design of the quantum machine learning model itself. Conventionally, the design of quantum machine learning algorithms relies on the ``quantisation" of classical learning algorithms, such as using quantum linear algebra to implement important subroutines of classical algorithms, if not the entire algorithm, seeking to achieve quantum advantage through possible run-time accelerations brought by quantum computing. However, recent research has started questioning whether quantum advantage via speedup is the right goal for quantum machine learning [1]. Research also has been undertaken to exploit properties that are unique to quantum systems, such as quantum contextuality, to better design quantum machine learning models [2]. In this paper, we take an alternative approach by incorporating the heuristics and empirical evidences from the design of classical deep learning algorithms to the design of quantum neural networks. We first construct a model based on the data reuploading circuit [3] with the quantum Hamiltonian data embedding unitary [4]. Through numerical experiments on images datasets, including the famous MNIST and FashionMNIST datasets, we demonstrate that our model outperforms the quantum convolutional neural network (QCNN)[5] by a large margin (up to over 40% on MNIST test set). Based on the model design process and numerical results, we then laid out six principles for designing quantum machine learning models, especially quantum neural networks.

Gaussian process state-space models (GPSSMs) provide a principled and flexible approach to modeling the dynamics of a latent state, which is observed at discrete-time points via a likelihood model. However, inference in GPSSMs is computationally and statistically challenging due to the large number of latent variables in the model and the strong temporal dependencies between them. In this paper, we propose a new method for inference in Bayesian GPSSMs, which overcomes the drawbacks of previous approaches, namely over-simplified assumptions, and high computational requirements. Our method is based on free-form variational inference via stochastic gradient Hamiltonian Monte Carlo within the inducing-variable formalism. Furthermore, by exploiting our proposed variational distribution, we provide a collapsed extension of our method where the inducing variables are marginalized analytically. We also showcase results when combining our framework with particle MCMC methods. We show that, on six real-world datasets, our approach can learn transition dynamics and latent states more accurately than competing methods.

We revisit quantum phase estimation algorithms for the purpose of obtaining the energy levels of many-body Hamiltonians and pay particular attention to the statistical analysis of their outputs. We introduce the mean phase direction of the parent distribution associated with eigenstate inputs as a new post-processing tool. By connecting it with the unknown phase, we find that if used as its direct estimator, it exceeds the accuracy of the standard majority rule using one less bit of resolution, making evident that it can also be inverted to provide unbiased estimation. Moreover, we show how to directly use this quantity to accurately find the energy levels when the initialized state is an eigenstate of the simulated propagator during the whole time evolution, which allows for shallower algorithms. We then use IBM Q hardware to carry out the digital quantum simulation of three toy models: a two-level system, a two-spin Ising model and a two-site Hubbard model at half-filling. Methodologies are provided to implement Trotterization and reduce the variability of results in noisy intermediate scale quantum computers.

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost--driven by high-order tensor product (TP) operations--restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network, that incorporates adaptive SParsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70%. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact. Our code can be found at https://github.com/microsoft/SPHNet.

Recent advances in deep learning for physics have focused on discovering shared representations of target systems by incorporating physics priors or inductive biases into neural networks. While effective, these methods are limited to the system domain, where the type of system remains consistent and thus cannot ensure the adaptation to new, or unseen physical systems governed by different laws. For instance, a neural network trained on a mass-spring system cannot guarantee accurate predictions for the behavior of a two-body system or any other system with different physical laws. In this work, we take a significant leap forward by targeting cross domain generalization within the field of Hamiltonian dynamics. We model our system with a graph neural network and employ a meta learning algorithm to enable the model to gain experience over a distribution of tasks and make it adapt to new physics. Our approach aims to learn a unified Hamiltonian representation that is generalizable across multiple system domains, thereby overcoming the limitations of system-specific models. Our results demonstrate that the meta-trained model not only adapts effectively to new systems but also captures a generalized Hamiltonian representation that is consistent across different physical domains. Overall, through the use of meta learning, we offer a framework that achieves cross domain generalization, providing a step towards a unified model for understanding a wide array of dynamical systems via deep learning.

Hamiltonian Monte Carlo (HMC) is a powerful algorithm to sample latent variables from Bayesian models. The advent of probabilistic programming languages (PPLs) frees users from writing inference algorithms and lets users focus on modeling. However, many models are difficult for HMC to solve directly, and often require tricks like model reparameterization. We are motivated by the fact that many of those models could be simplified by marginalization. We propose to use automatic marginalization as part of the sampling process using HMC in a graphical model extracted from a PPL, which substantially improves sampling from real-world hierarchical models.

The acute phase of the Covid-19 pandemic has made apparent the need for decision support based upon accurate epidemic modeling. This process is substantially hampered by under-reporting of cases and related data incompleteness issues. In this article we adopt the Bayesian paradigm and synthesize publicly available data via a discrete-time stochastic epidemic modeling framework. The models allow for estimating the total number of infections while accounting for the endemic phase of the pandemic. We assess the prediction of the infection rate utilizing mobility information, notably the principal components of the mobility data. We evaluate variational Bayes in this context and find that Hamiltonian Monte Carlo offers a robust inference alternative for such models. We elaborate upon vector analysis of the epidemic dynamics, thus enriching the traditional tools used for decision making. In particular, we show how certain 2-dimensional plots on the phase plane may yield intuitive information regarding the speed and the type of transmission dynamics. We investigate the potential of a two-stage analysis as a consequence of cutting feedback, for inference on certain functionals of the model parameters. Finally, we show that a point mass on critical parameters is overly restrictive and investigate informative priors as a suitable alternative.

Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often density matrices (DM), quantities that can convert into density matrices also qualify as alternative forms of initial guesses. Hence, existing works mostly rely on the prediction of the Hamiltonian matrix for obtaining high-quality initial guesses. However, the Hamiltonian matrix is both numerically difficult to predict and intrinsically non-transferable, hindering the application of such models in real scenarios. In light of this, we propose a method that constructs DFT initial guesses by predicting the electron density in a compact auxiliary basis representation using E(3)-equivariant neural networks. Trained on small molecules with up to 20 atoms, our model is able to achieve an average 33.3% self-consistent field (SCF) step reduction on systems up to 60 atoms, substantially outperforming Hamiltonian-centric and DM-centric models. Critically, this acceleration remains nearly constant with increasing system sizes and exhibits strong transferring behaviors across orbital basis sets and exchange-correlation (XC) functionals. To the best of our knowledge, this work represents the first and robust candidate for a universally transferable DFT acceleration method. We are also releasing the SCFbench dataset and its accompanying code to facilitate future research in this promising direction.

Hamiltonian Monte Carlo has proven a remarkable empirical success, but only recently have we begun to develop a rigorous understanding of why it performs so well on difficult problems and how it is best applied in practice. Unfortunately, that understanding is confined within the mathematics of differential geometry which has limited its dissemination, especially to the applied communities for which it is particularly important. In this review I provide a comprehensive conceptual account of these theoretical foundations, focusing on developing a principled intuition behind the method and its optimal implementations rather of any exhaustive rigor. Whether a practitioner or a statistician, the dedicated reader will acquire a solid grasp of how Hamiltonian Monte Carlo works, when it succeeds, and, perhaps most importantly, when it fails.

Hamiltonian Monte Carlo provides efficient Markov transitions at the expense of introducing two free parameters: a step size and total integration time. Because the step size controls discretization error it can be readily tuned to achieve certain accuracy criteria, but the total integration time is left unconstrained. Recently Hoffman and Gelman proposed a criterion for tuning the integration time in certain systems with their No U-Turn Sampler, or NUTS. In this paper I investigate the dynamical basis for the success of NUTS and generalize it to Riemannian Manifold Hamiltonian Monte Carlo.

Machine learning frameworks for physical problems must capture and enforce physical constraints that preserve the structure of dynamical systems. Many existing approaches achieve this by integrating physical operators into neural networks. While these methods offer theoretical guarantees, they face two key limitations: (i) they primarily model local relations between adjacent time steps, overlooking longer-range or higher-level physical interactions, and (ii) they focus on forward simulation while neglecting broader physical reasoning tasks. We propose the Denoising Hamiltonian Network (DHN), a novel framework that generalizes Hamiltonian mechanics operators into more flexible neural operators. DHN captures non-local temporal relationships and mitigates numerical integration errors through a denoising mechanism. DHN also supports multi-system modeling with a global conditioning mechanism. We demonstrate its effectiveness and flexibility across three diverse physical reasoning tasks with distinct inputs and outputs.

We generalize the Hamiltonian Monte Carlo algorithm with a stack of neural network layers and evaluate its ability to sample from different topologies in a two dimensional lattice gauge theory. We demonstrate that our model is able to successfully mix between modes of different topologies, significantly reducing the computational cost required to generated independent gauge field configurations. Our implementation is available at https://github.com/saforem2/l2hmc-qcd .

In the graph node embedding problem, embedding spaces can vary significantly for different data types, leading to the need for different GNN model types. In this paper, we model the embedding update of a node feature as a Hamiltonian orbit over time. Since the Hamiltonian orbits generalize the exponential maps, this approach allows us to learn the underlying manifold of the graph in training, in contrast to most of the existing literature that assumes a fixed graph embedding manifold with a closed exponential map solution. Our proposed node embedding strategy can automatically learn, without extensive tuning, the underlying geometry of any given graph dataset even if it has diverse geometries. We test Hamiltonian functions of different forms and verify the performance of our approach on two graph node embedding downstream tasks: node classification and link prediction. Numerical experiments demonstrate that our approach adapts better to different types of graph datasets than popular state-of-the-art graph node embedding GNNs. The code is available at https://github.com/zknus/Hamiltonian-GNN.

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

This paper introduces an innovative approach to analyzing and improving multi-hop reasoning in AI systems by drawing inspiration from Hamiltonian mechanics. We propose a novel framework that maps reasoning chains in embedding spaces to Hamiltonian systems, allowing us to leverage powerful analytical tools from classical physics. Our method defines a Hamiltonian function that balances the progression of reasoning (kinetic energy) against the relevance to the question at hand (potential energy). Using this framework, we analyze a large dataset of reasoning chains from a multi-hop question-answering task, revealing intriguing patterns that distinguish valid from invalid reasoning. We show that valid reasoning chains have lower Hamiltonian energy and move in ways that make the best trade-off between getting more information and answering the right question. Furthermore, we demonstrate the application of this framework to steer the creation of more efficient reasoning algorithms within AI systems. Our results not only provide new insights into the nature of valid reasoning but also open up exciting possibilities for physics-inspired approaches to understanding and improving artificial intelligence.

From the dynamics of a broad class of classical mean-field glass models one may obtain a quantum model with finite zero-temperature entropy, a quantum transition at zero temperature, and a time-reparametrization (quasi-)invariance in the dynamical equations for correlations. The low eigenvalue spectrum of the resulting quantum model is directly related to the structure and exploration of metastable states in the landscape of the original classical glass model. This mapping reveals deep connections between classical glasses and the properties of SYK-like models.

Learning to simulate complex physical systems from data has emerged as a promising way to overcome the limitations of traditional numerical solvers, which often require prohibitive computational costs for high-fidelity solutions. Recent Graph Neural Simulators (GNSs) accelerate simulations by learning dynamics on graph-structured data, yet often struggle to capture long-range interactions and suffer from error accumulation under autoregressive rollouts. To address these challenges, we propose Information-preserving Graph Neural Simulators (IGNS), a graph-based neural simulator built on the principles of Hamiltonian dynamics. This structure guarantees preservation of information across the graph, while extending to port-Hamiltonian systems allows the model to capture a broader class of dynamics, including non-conservative effects. IGNS further incorporates a warmup phase to initialize global context, geometric encoding to handle irregular meshes, and a multi-step training objective that facilitates PDE matching, where the trajectory produced by integrating the port-Hamiltonian core aligns with the ground-truth trajectory, thereby reducing rollout error. To evaluate these properties systematically, we introduce new benchmarks that target long-range dependencies and challenging external forcing scenarios. Across all tasks, IGNS consistently outperforms state-of-the-art GNSs, achieving higher accuracy and stability under challenging and complex dynamical systems. Our project page: https://thobotics.github.io/neural_pde_matching.

Quantum computation is an emerging technology with important potential for solving certain problems pivotal in various scientific and engineering disciplines. This paper introduces an efficient quantum protocol for the explicit construction of the block-encoding for an important class of Hamiltonians. Using the Schrodingerisation technique -- which converts non-conservative PDEs into conservative ones -- this particular class of Hamiltonians is shown to be sufficient for simulating any linear partial differential equations that have coefficients which are polynomial functions. The class of Hamiltonians consist of discretisations of polynomial products and sums of position and momentum operators. This construction is explicit and leverages minimal one- and two-qubit operations. The explicit construction of this block-encoding forms a fundamental building block for constructing the unitary evolution operator for this Hamiltonian. The proposed algorithm exhibits polynomial scaling with respect to the spatial partitioning size, suggesting an exponential speedup over classical finite-difference methods. This work provides an important foundation for building explicit and efficient quantum circuits for solving partial differential equations.

We revisit the theoretical properties of Hamiltonian stochastic differential equations (SDES) for Bayesian posterior sampling, and we study the two types of errors that arise from numerical SDE simulation: the discretization error and the error due to noisy gradient estimates in the context of data subsampling. Our main result is a novel analysis for the effect of mini-batches through the lens of differential operator splitting, revising previous literature results. The stochastic component of a Hamiltonian SDE is decoupled from the gradient noise, for which we make no normality assumptions. This leads to the identification of a convergence bottleneck: when considering mini-batches, the best achievable error rate is O(eta^2), with eta being the integrator step size. Our theoretical results are supported by an empirical study on a variety of regression and classification tasks for Bayesian neural networks.

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant network, named QHNet, that achieves efficiency and equivariance. Our key advance lies at the innovative design of QHNet architecture, which not only obeys the underlying symmetries, but also enables the reduction of number of tensor products by 92\%. In addition, QHNet prevents the exponential growth of channel dimension when more atom types are involved. We perform experiments on MD17 datasets, including four molecular systems. Experimental results show that our QHNet can achieve comparable performance to the state of the art methods at a significantly faster speed. Besides, our QHNet consumes 50\% less memory due to its streamlined architecture. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

I propose a version of quantum mechanics featuring a discrete and finite number of states that is plausibly a model of the real world. The model is based on standard unitary quantum theory of a closed system with a finite-dimensional Hilbert space. Given certain simple conditions on the spectrum of the Hamiltonian, Schr\"odinger evolution is periodic, and it is straightforward to replace continuous time with a discrete version, with the result that the system only visits a discrete and finite set of state vectors. The biggest challenges to the viability of such a model come from cosmological considerations. The theory may have implications for questions of mathematical realism and finitism.

Physics-informed neural networks (PINNs) have emerged as a powerful paradigm for solving partial differential equations (PDEs) by embedding physical laws directly into neural network training. However, solving high-fidelity PDEs remains computationally prohibitive, particularly for parametric systems requiring multiple evaluations across varying parameter configurations. This paper presents MF-BPINN, a novel multi-fidelity framework that synergistically combines physics-informed neural networks with Bayesian uncertainty quantification and adaptive residual learning. Our approach leverages abundant low-fidelity simulations alongside sparse high-fidelity data through a hierarchical neural architecture that learns nonlinear correlations across fidelity levels. We introduce an adaptive residual network with learnable gating mechanisms that dynamically balances linear and nonlinear fidelity discrepancies. Furthermore, we develop a rigorous Bayesian framework employing Hamiltonian Monte Carlo.

In physics, Lagrangians provide a systematic way to describe laws governing physical systems. In the context of particle physics, they encode the interactions and behavior of the fundamental building blocks of our universe. By treating Lagrangians as complex, rule-based constructs similar to linguistic expressions, we trained a transformer model -- proven to be effective in natural language tasks -- to predict the Lagrangian corresponding to a given list of particles. We report on the transformer's performance in constructing Lagrangians respecting the Standard Model SU(3)times SU(2)times U(1) gauge symmetries. The resulting model is shown to achieve high accuracies (over 90\%) with Lagrangians up to six matter fields, with the capacity to generalize beyond the training distribution, albeit within architectural constraints. We show through an analysis of input embeddings that the model has internalized concepts such as group representations and conjugation operations as it learned to generate Lagrangians. We make the model and training datasets available to the community. An interactive demonstration can be found at: https://huggingface.co/spaces/JoseEliel/generate-lagrangians.

Symmetries such as gauge invariance and anyonic symmetry play a crucial role in quantum many-body physics. We develop a general approach to constructing gauge invariant or anyonic symmetric autoregressive neural network quantum states, including a wide range of architectures such as Transformer and recurrent neural network (RNN), for quantum lattice models. These networks can be efficiently sampled and explicitly obey gauge symmetries or anyonic constraint. We prove that our methods can provide exact representation for the ground and excited states of the 2D and 3D toric codes, and the X-cube fracton model. We variationally optimize our symmetry incorporated autoregressive neural networks for ground states as well as real-time dynamics for a variety of models. We simulate the dynamics and the ground states of the quantum link model of U(1) lattice gauge theory, obtain the phase diagram for the 2D Z_2 gauge theory, determine the phase transition and the central charge of the SU(2)_3 anyonic chain, and also compute the ground state energy of the SU(2) invariant Heisenberg spin chain. Our approach provides powerful tools for exploring condensed matter physics, high energy physics and quantum information science.

Physics is based on probabilities as fundamental entities of a mathematical description. Expectation values of observables are computed according to the classical statistical rule. The overall probability distribution for one world covers all times. The quantum formalism arises once one focuses on the evolution of the time-local probabilistic information. Wave functions or the density matrix allow the formulation of a general linear evolution law for classical statistics. The quantum formalism for classical statistics is a powerful tool which allows us to implement for generalized Ising models the momentum observable with the associated Fourier representation. The association of operators to observables permits the computation of expectation values in terms of the density matrix by the usual quantum rule. We show that probabilistic cellular automata are quantum systems in a formulation with discrete time steps and real wave functions. With a complex structure the evolution operator for automata can be expressed in terms of a Hamiltonian involving fermionic creation and annihilation operators. The time-local probabilistic information amounts to a subsystem of the overall probabilistic system which is correlated with its environment consisting of the past and future. Such subsystems typically involve probabilistic observables for which only a probability distribution for their possible measurement values is available. Incomplete statistics does not permit to compute classical correlation functions for arbitrary subsystem-observables. Bell's inequalities are not generally applicable.

Quantum circuits -- built from local unitary gates and local measurements -- are a new playground for quantum many-body physics and a tractable setting to explore universal collective phenomena far-from-equilibrium. These models have shed light on longstanding questions about thermalization and chaos, and on the underlying universal dynamics of quantum information and entanglement. In addition, such models generate new sets of questions and give rise to phenomena with no traditional analog, such as new dynamical phases in quantum systems that are monitored by an external observer. Quantum circuit dynamics is also topical in view of experimental progress in building digital quantum simulators that allow control of precisely these ingredients. Randomness in the circuit elements allows a high level of theoretical control, with a key theme being mappings between real-time quantum dynamics and effective classical lattice models or dynamical processes. Many of the universal phenomena that can be identified in this tractable setting apply to much wider classes of more structured many-body dynamics.

Large language models (LLMs) have shown remarkable progress in coding and math problem-solving, but evaluation on advanced research-level problems in hard sciences remains scarce. To fill this gap, we present CMT-Benchmark, a dataset of 50 problems covering condensed matter theory (CMT) at the level of an expert researcher. Topics span analytical and computational approaches in quantum many-body, and classical statistical mechanics. The dataset was designed and verified by a panel of expert researchers from around the world. We built the dataset through a collaborative environment that challenges the panel to write and refine problems they would want a research assistant to solve, including Hartree-Fock, exact diagonalization, quantum/variational Monte Carlo, density matrix renormalization group (DMRG), quantum/classical statistical mechanics, and model building. We evaluate LLMs by programmatically checking solutions against expert-supplied ground truth. We developed machine-grading, including symbolic handling of non-commuting operators via normal ordering. They generalize across tasks too. Our evaluations show that frontier models struggle with all of the problems in the dataset, highlighting a gap in the physical reasoning skills of current LLMs. Notably, experts identified strategies for creating increasingly difficult problems by interacting with the LLMs and exploiting common failure modes. The best model, GPT5, solves 30\% of the problems; average across 17 models (GPT, Gemini, Claude, DeepSeek, Llama) is 11.4pm2.1\%. Moreover, 18 problems are solved by none of the 17 models, and 26 by at most one. These unsolved problems span Quantum Monte Carlo, Variational Monte Carlo, and DMRG. Answers sometimes violate fundamental symmetries or have unphysical scaling dimensions. We believe this benchmark will guide development toward capable AI research assistants and tutors.

In the present work, we study the dynamical evolution of an homogeneous and anisotropic, noncommutative (NC) Bianchi I (BI) model coupled to a radiation perfect fluid. Our first motivation is determining if the present model tends to an homogeneous and isotropic NC Friedmann-Robertson-Walker (FRW) model, during its evolution. In order to simplify our task, we use the Misner parametrization of the BI metric. In terms of that parametrization the BI metric has three metric functions: the scale factor a(t) and the two parameters beta_pm (t), which measure the spatial anisotropy of the model. Our second motivation is trying to describe the present accelerated expansion of the universe using noncommutativity (NCTY). The NCTY is introduced by two nontrivial Poisson brackets between some geometrical as well as matter variables of the model. We recover the description in terms of commutative variables by introducing some variables transformations that depend on the NC parameter. Using those variables transformations, we rewrite the total NC Hamiltonian of the model in terms of commutative variables. From the resulting Hamiltonian, we obtain the dynamical equations for a generic perfect fluid. In order to solve these equations, we restrict our attention to a model where the perfect fluid is radiation. We solve, numerically, these equations and compare the NC solutions to the corresponding commutative ones. The comparison shows that the NC model may be considered as a possible candidate for describing the accelerated expansion of the universe. Finally, we obtain estimates for the NC parameter and compare the main results of the NC BI model coupled to radiation with the same NC BI model coupled to other perfect fluids. As our main result, we show that the solutions, after some time, produce an isotropic universe.

We present developments and applications for the diagonalization of shell-model hamiltonians in a discrete non-orthogonal basis (DNO-SM). The method, and its actual numerical implementation CARINA, based on mean-field and beyond-mean field techniques has already been applied in previous studies and is focused on basis states selection optimization. The method is benchmarked against a full set of sd shell exact diagonalizations, and is applied for the first time to the heavy deformed ^{254}No nucleus.

Initial value problems -- a system of ordinary differential equations and corresponding initial conditions -- can be used to describe many physical phenomena including those arise in classical mechanics. We have developed a novel approach to solve physics-based initial value problems using unsupervised machine learning. We propose a deep learning framework that models the dynamics of a variety of mechanical systems through neural networks. Our framework is flexible, allowing us to solve non-linear, coupled, and chaotic dynamical systems. We demonstrate the effectiveness of our approach on systems including a free particle, a particle in a gravitational field, a classical pendulum, and the H\'enon--Heiles system (a pair of coupled harmonic oscillators with a non-linear perturbation, used in celestial mechanics). Our results show that deep neural networks can successfully approximate solutions to these problems, producing trajectories which conserve physical properties such as energy and those with stationary action. We note that probabilistic activation functions, as defined in this paper, are required to learn any solutions of initial value problems in their strictest sense, and we introduce coupled neural networks to learn solutions of coupled systems.

Realizations of gauge theories in setups of quantum synthetic matter open up the possibility of probing salient exotic phenomena in condensed matter and high-energy physics, along with potential applications in quantum information and science technologies. In light of the impressive ongoing efforts to achieve such realizations, a fundamental question regarding quantum link model regularizations of lattice gauge theories is how faithfully they capture the quantum field theory limit of gauge theories. Recent work [Zache, Van Damme, Halimeh, Hauke, and Banerjee, at https://journals.aps.org/prd/abstract/10.1103/PhysRevD.106.L091502 has shown through analytic derivations, exact diagonalization, and infinite matrix product state calculations that the low-energy physics of 1+1D U(1) quantum link models approaches the quantum field theory limit already at small link spin length S. Here, we show that the approach to this limit also lends itself to the far-from-equilibrium quench dynamics of lattice gauge theories, as demonstrated by our numerical simulations of the Loschmidt return rate and the chiral condensate in infinite matrix product states, which work directly in the thermodynamic limit. Similar to our findings in equilibrium that show a distinct behavior between half-integer and integer link spin lengths, we find that criticality emerging in the Loschmidt return rate is fundamentally different between half-integer and integer spin quantum link models in the regime of strong electric-field coupling. Our results further affirm that state-of-the-art finite-size ultracold-atom and NISQ-device implementations of quantum link lattice gauge theories have the real potential to simulate their quantum field theory limit even in the far-from-equilibrium regime.

We introduce featom, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number and/or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. To address the slow convergence of the kappa=pm1 states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy (10^{-8} Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schr\"odinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers (Z) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples and tests, wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

We present Symphony, an E(3)-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree E(3)-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models.

We study the matrix models pi:C(S_N^+)to M_N(C(X)) which are flat, in the sense that the standard generators of C(S_N^+) are mapped to rank 1 projections. Our first result is a generalization of the Pauli matrix construction at N=4, using finite groups and 2-cocycles. Our second result is the construction of a universal representation of C(S_N^+), inspired from the Sinkhorn algorithm, that we conjecture to be inner faithful.

We show in this paper that a strong and easy connection exists between quantum error correction and Lattice Gauge Theories (LGT) by using the Gauge symmetry to construct an efficient error-correcting code for Abelian LGTs. We identify the logical operations on this gauge covariant code and show that the corresponding Hamiltonian can be expressed in terms of these logical operations while preserving the locality of the interactions. Furthermore, we demonstrate that these substitutions actually give a new way of writing the LGT as an equivalent hardcore boson model. Finally we demonstrate a method to perform fault-tolerant time evolution of the Hamiltonian within the gauge covariant code using both product formulas and qubitization approaches. This opens up the possibility of inexpensive end to end dynamical simulations that save physical qubits by blurring the lines between simulation algorithms and quantum error correcting codes.

We develop a general approach to distill symbolic representations of a learned deep model by introducing strong inductive biases. We focus on Graph Neural Networks (GNNs). The technique works as follows: we first encourage sparse latent representations when we train a GNN in a supervised setting, then we apply symbolic regression to components of the learned model to extract explicit physical relations. We find the correct known equations, including force laws and Hamiltonians, can be extracted from the neural network. We then apply our method to a non-trivial cosmology example-a detailed dark matter simulation-and discover a new analytic formula which can predict the concentration of dark matter from the mass distribution of nearby cosmic structures. The symbolic expressions extracted from the GNN using our technique also generalized to out-of-distribution data better than the GNN itself. Our approach offers alternative directions for interpreting neural networks and discovering novel physical principles from the representations they learn.

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

Although quantum simulation can give insight into elusive or intractable physical phenomena, many quantum simulators are unavoidably limited in the models they mimic. Such is also the case for atom arrays interacting via Rydberg states - a platform potentially capable of simulating any kind of spin exchange model, albeit with currently unattainable experimental capabilities. Here, we propose a new route towards simulating generic spin exchange Hamiltonians in atom arrays, using Floquet engineering with both global and local control. To demonstrate the versatility and applicability of our approach, we numerically investigate the generation of several spin exchange models which have yet to be realized in atom arrays, using only previously-demonstrated experimental capabilities. Our proposed scheme can be readily explored in many existing setups, providing a path to investigate a large class of exotic quantum spin models.

We point out that the Lyapunov exponent of the eigenstate places restrictions on the eigenvalue. Consequently, with regard to non-Hermitian systems, even without any symmetry, the non-conservative Hamiltonians can exhibit real spectra as long as Lyapunov exponents of eigenstates inhibit imaginary parts of eigenvalues. Our findings open up a new route to study non-Hermitian physics.

The Schr\"odinger Bridge (SB) is a powerful framework for solving generative modeling tasks such as unpaired domain translation. Most SB-related research focuses on continuous data space R^{D} and leaves open theoretical and algorithmic questions about applying SB methods to discrete data, e.g, on finite spaces S^{D}. Notable examples of such sets S are codebooks of vector-quantized (VQ) representations of modern autoencoders, tokens in texts, categories of atoms in molecules, etc. In this paper, we provide a theoretical and algorithmic foundation for solving SB in discrete spaces using the recently introduced Iterative Markovian Fitting (IMF) procedure. Specifically, we theoretically justify the convergence of discrete-time IMF (D-IMF) to SB in discrete spaces. This enables us to develop a practical computational algorithm for SB which we call Categorical Schr\"odinger Bridge Matching (CSBM). We show the performance of CSBM via a series of experiments with synthetic data and VQ representations of images.

We study a discrete model for generalized exchange-driven growth in which the particle exchanged between two clusters is not limited to be of size one. This set of models include as special cases the usual exchange-driven growth system and the coagulation-fragmentation system with binary fragmentation. Under reasonable general condition on the rate coefficients we establish the existence of admissible solutions, meaning solutions that are obtained as appropriate limit of solutions to a finite-dimensional truncation of the infinite-dimensional ODE. For these solutions we prove that, in the class of models we call isolated both the total number of particles and the total mass are conserved, whereas in those models we can non-isolated only the mass is conserved. Additionally, under more restrictive growth conditions for the rate equations we obtain uniqueness of solutions to the initial value problems.

Variational algorithms require architectures that naturally constrain the optimisation space to run efficiently. In geometric quantum machine learning, one achieves this by encoding group structure into parameterised quantum circuits to include the symmetries of a problem as an inductive bias. However, constructing such circuits is challenging as a concrete guiding principle has yet to emerge. In this paper, we propose the use of spin networks, a form of directed tensor network invariant under a group transformation, to devise SU(2) equivariant quantum circuit ans\"atze -- circuits possessing spin rotation symmetry. By changing to the basis that block diagonalises SU(2) group action, these networks provide a natural building block for constructing parameterised equivariant quantum circuits. We prove that our construction is mathematically equivalent to other known constructions, such as those based on twirling and generalised permutations, but more direct to implement on quantum hardware. The efficacy of our constructed circuits is tested by solving the ground state problem of SU(2) symmetric Heisenberg models on the one-dimensional triangular lattice and on the Kagome lattice. Our results highlight that our equivariant circuits boost the performance of quantum variational algorithms, indicating broader applicability to other real-world problems.

Learning in Gaussian Process models occurs through the adaptation of hyperparameters of the mean and the covariance function. The classical approach entails maximizing the marginal likelihood yielding fixed point estimates (an approach called Type II maximum likelihood or ML-II). An alternative learning procedure is to infer the posterior over hyperparameters in a hierarchical specification of GPs we call Fully Bayesian Gaussian Process Regression (GPR). This work considers two approximation schemes for the intractable hyperparameter posterior: 1) Hamiltonian Monte Carlo (HMC) yielding a sampling-based approximation and 2) Variational Inference (VI) where the posterior over hyperparameters is approximated by a factorized Gaussian (mean-field) or a full-rank Gaussian accounting for correlations between hyperparameters. We analyze the predictive performance for fully Bayesian GPR on a range of benchmark data sets.

Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of such a long-stride MD approach. We validate FlashMD's accuracy in reproducing equilibrium and time-dependent properties, using both system-specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

This paper discusses a simple and explicit toy-model example of the categorical Hopfield equations introduced in previous work of Manin and the author. These describe dynamical assignments of resources to networks, where resources are objects in unital symmetric monoidal categories and assignments are realized by summing functors. The special case discussed here is based on computational resources (computational models of neurons) as objects in a category of DNNs, with a simple choice of the endofunctors defining the Hopfield equations that reproduce the usual updating of the weights in DNNs by gradient descent.

In this paper we study the out-of-equilibrium phase diagram of the quantum version of Derrida's Random Energy Model, which is the simplest model of mean-field spin glasses. We interpret its corresponding quantum dynamics in Fock space as a one-particle problem in very high dimension to which we apply different theoretical methods tailored for high-dimensional lattices: the Forward-Scattering Approximation, a mapping to the Rosenzweig-Porter model, and the cavity method. Our results indicate the existence of two transition lines and three distinct dynamical phases: a completely many-body localized phase at low energy, a fully ergodic phase at high energy, and a multifractal "bad metal" phase at intermediate energy. In the latter, eigenfunctions occupy a diverging volume, yet an exponentially vanishing fraction of the total Hilbert space. We discuss the limitations of our approximations and the relationship with previous studies.

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

Let (M omega) be a two dimensional symplectic manifold, phi: M to M a symplectomorphism with hyperbolic fixed point x and transversely intersecting stable and unstable manifolds W^s(phi, x) cap W^u(phi, x)=:H(phi, x). The intersection points are called homoclinic points, and the stable and unstable manifold are in this situation Lagrangian submanifolds. For this Lagrangian intersection problem with its infinite number of intersection points and wild oscillation behavior, we first define a Floer homology generated by finite sets of so-called contractible homoclinic points. This generalizes very significantly the Floer homologies generated by (semi)primary points defined by us in earlier works. Nevertheless these Floer homologies only consider quite `local' aspects of W^s(phi, x) cap W^u(phi, x) since their generator sets are finite, but the number of all contractible homoclinic points is infinite. To overcome this issue, we construct a direct limit of these `local' homoclinic Floer homologies over suitable index sets. These direct limits thus accumulate the information gathered by the finitely generated local' homoclinic Floer homologies.

This study introduces amangkurat, an open-source Python library designed for the robust numerical simulation of relativistic scalar field dynamics governed by the nonlinear Klein-Gordon equation in (1+1)D spacetime. The software implements a hybrid computational strategy that couples Fourier pseudo-spectral spatial discretization with a symplectic Størmer-Verlet temporal integrator, ensuring both exponential spatial convergence for smooth solutions and long-term preservation of Hamiltonian structure. To optimize performance, the solver incorporates adaptive timestepping based on Courant-Friedrichs-Lewy (CFL) stability criteria and utilizes Just-In-Time (JIT) compilation for parallelized force computation. The library's capabilities are validated across four canonical physical regimes: dispersive linear wave propagation, static topological kink preservation in phi-fourth theory, integrable breather dynamics in the sine-Gordon model, and non-integrable kink-antikink collisions. Beyond standard numerical validation, this work establishes a multi-faceted analysis framework employing information-theoretic entropy metrics (Shannon, Rényi, and Tsallis), kernel density estimation, and phase space reconstruction to quantify the distinct phenomenological signatures of these regimes. Statistical hypothesis testing confirms that these scenarios represent statistically distinguishable dynamical populations. Benchmarks on standard workstation hardware demonstrate that the implementation achieves high computational efficiency, making it a viable platform for exploratory research and education in nonlinear field theory.

We propose a quantum version of a generative diffusion model. In this algorithm, artificial neural networks are replaced with parameterized quantum circuits, in order to directly generate quantum states. We present both a full quantum and a latent quantum version of the algorithm; we also present a conditioned version of these models. The models' performances have been evaluated using quantitative metrics complemented by qualitative assessments. An implementation of a simplified version of the algorithm has been executed on real NISQ quantum hardware.

Recent years have seen a surprising connection between the physics of scattering amplitudes and a class of mathematical objects--the positive Grassmannian, positive loop Grassmannians, tree and loop Amplituhedra--which have been loosely referred to as "positive geometries". The connection between the geometry and physics is provided by a unique differential form canonically determined by the property of having logarithmic singularities (only) on all the boundaries of the space, with residues on each boundary given by the canonical form on that boundary. In this paper we initiate an exploration of "positive geometries" and "canonical forms" as objects of study in their own right in a more general mathematical setting. We give a precise definition of positive geometries and canonical forms, introduce general methods for finding forms for more complicated positive geometries from simpler ones, and present numerous examples of positive geometries in projective spaces, Grassmannians, and toric, cluster and flag varieties. We also illustrate a number of strategies for computing canonical forms which yield interesting representations for the forms associated with wide classes of positive geometries, ranging from the simplest Amplituhedra to new expressions for the volume of arbitrary convex polytopes.

The dynamical realisation of the equation of state p +rho =0 is studied. A non-pathological dynamics for the perturbations of such a system mimicking a dynamical cosmological constant (DCC) requires to go beyond the perfect fluid paradigm. It is shown that an anisotropic stress must be always present. The Hamiltonian of the system in isolation resembles the one of a Pais-Uhlenbeck oscillator and linear stability requires that it cannot be positive definite. The dynamics of linear cosmological perturbations in a DCC dominated Universe is studied in detail showing that when DCC is minimally coupled to gravity no dramatic instability is present. In contrast to what happens in a cosmological constant dominated Universe, the non-relativistic matter contrast is no longer constant and exhibits an oscillator behaviour at small scales while it grows weakly at large scales. In the gravitational waves sector, at small scales, the amplitude is still suppressed as the inverse power of the scale factor while it grows logarithmically at large scales. Also the vector modes propagate, though no growing mode is found.

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

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

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

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

Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our representation satisfies all structural, geometric, efficiency, and generalizability constraints. Afterward, we provide a general algorithm to encode any atomistic system. Finally, we report performance comparable to state-of-the-art methods on numerous tasks. We open-source all code and datasets. The code and data are available at https://github.com/rahulkhorana/PolyatomicComplexes.

The dot product attention mechanism, originally designed for natural language processing tasks, is a cornerstone of modern Transformers. It adeptly captures semantic relationships between word pairs in sentences by computing a similarity overlap between queries and keys. In this work, we explore the suitability of Transformers, focusing on their attention mechanisms, in the specific domain of the parametrization of variational wave functions to approximate ground states of quantum many-body spin Hamiltonians. Specifically, we perform numerical simulations on the two-dimensional J_1-J_2 Heisenberg model, a common benchmark in the field of quantum many-body systems on lattice. By comparing the performance of standard attention mechanisms with a simplified version that excludes queries and keys, relying solely on positions, we achieve competitive results while reducing computational cost and parameter usage. Furthermore, through the analysis of the attention maps generated by standard attention mechanisms, we show that the attention weights become effectively input-independent at the end of the optimization. We support the numerical results with analytical calculations, providing physical insights of why queries and keys should be, in principle, omitted from the attention mechanism when studying large systems.

We provide a concise framework for generalized ensemble theory through a matrix-based approach. By introducing an observation matrix, any discrete probability distribution, including those for non-equilibrium steady states, can be expressed as a generalized Boltzmann distribution, with observables and conjugate variables as the basis and coordinates in a linear space. In this framework, we identify the minimal sufficient statistics required for inferring the Boltzmann distribution. Furthermore, we show that the Hadamard and Vandermonde matrices are suitable observation matrices for spin systems and random walks. In master equation systems, the probability flux observation matrix facilitates the identification of detailed balance violations. Our findings provide a new approach to developing generalized ensemble theory for non-equilibrium steady-state systems.

We study in detail a one-dimensional lattice model of a continuum, conserved field (mass) that is transferred deterministically between neighbouring random sites. The model falls in a wider class of lattice models capturing the joint effect of random advection and diffusion and encompassing as specific cases, some models studied in the literature, like the Kang-Redner, Kipnis-Marchioro-Presutti, Takayasu-Taguchi, etc. The motivation for our setup comes from a straightforward interpretation as advection of particles in one-dimensional turbulence, but it is also related to a problem of synchronization of dynamical systems driven by common noise. For finite lattices, we study both the coalescence of an initially spread field (interpreted as roughening), and the statistical steady-state properties. We distinguish two main size-dependent regimes, depending on the strength of the diffusion term and on the lattice size. Using numerical simulations and mean-field approach, we study the statistics of the field. For weak diffusion, we unveil a characteristic hierarchical structure of the field. We also connect the model and the iterated function systems concept.

Riemannian diffusion models draw inspiration from standard Euclidean space diffusion models to learn distributions on general manifolds. Unfortunately, the additional geometric complexity renders the diffusion transition term inexpressible in closed form, so prior methods resort to imprecise approximations of the score matching training objective that degrade performance and preclude applications in high dimensions. In this work, we reexamine these approximations and propose several practical improvements. Our key observation is that most relevant manifolds are symmetric spaces, which are much more amenable to computation. By leveraging and combining various ans\"{a}tze, we can quickly compute relevant quantities to high precision. On low dimensional datasets, our correction produces a noticeable improvement, allowing diffusion to compete with other methods. Additionally, we show that our method enables us to scale to high dimensional tasks on nontrivial manifolds. In particular, we model QCD densities on SU(n) lattices and contrastively learned embeddings on high dimensional hyperspheres.

We propose Geometric Clifford Algebra Networks (GCANs) for modeling dynamical systems. GCANs are based on symmetry group transformations using geometric (Clifford) algebras. We first review the quintessence of modern (plane-based) geometric algebra, which builds on isometries encoded as elements of the Pin(p,q,r) group. We then propose the concept of group action layers, which linearly combine object transformations using pre-specified group actions. Together with a new activation and normalization scheme, these layers serve as adjustable geometric templates that can be refined via gradient descent. Theoretical advantages are strongly reflected in the modeling of three-dimensional rigid body transformations as well as large-scale fluid dynamics simulations, showing significantly improved performance over traditional methods.

Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to these interacting fermion problems has exponential cost, while Monte Carlo methods are plagued by the fermionic sign problem. These limitations of classical computational methods have made even few-atom molecular structures problems of practical interest for medium-sized quantum computers. Yet, thus far experimental implementations have been restricted to molecules involving only Period I elements. Here, we demonstrate the experimental optimization of up to six-qubit Hamiltonian problems with over a hundred Pauli terms, determining the ground state energy for molecules of increasing size, up to BeH2. This is enabled by a hardware-efficient variational quantum eigensolver with trial states specifically tailored to the available interactions in our quantum processor, combined with a compact encoding of fermionic Hamiltonians and a robust stochastic optimization routine. We further demonstrate the flexibility of our approach by applying the technique to a problem of quantum magnetism. Across all studied problems, we find agreement between experiment and numerical simulations with a noisy model of the device. These results help elucidate the requirements for scaling the method to larger systems, and aim at bridging the gap between problems at the forefront of high-performance computing and their implementation on quantum hardware.

Linear time-invariant state space models (SSM) are a classical model from engineering and statistics, that have recently been shown to be very promising in machine learning through the Structured State Space sequence model (S4). A core component of S4 involves initializing the SSM state matrix to a particular matrix called a HiPPO matrix, which was empirically important for S4's ability to handle long sequences. However, the specific matrix that S4 uses was actually derived in previous work for a particular time-varying dynamical system, and the use of this matrix as a time-invariant SSM had no known mathematical interpretation. Consequently, the theoretical mechanism by which S4 models long-range dependencies actually remains unexplained. We derive a more general and intuitive formulation of the HiPPO framework, which provides a simple mathematical interpretation of S4 as a decomposition onto exponentially-warped Legendre polynomials, explaining its ability to capture long dependencies. Our generalization introduces a theoretically rich class of SSMs that also lets us derive more intuitive S4 variants for other bases such as the Fourier basis, and explains other aspects of training S4, such as how to initialize the important timescale parameter. These insights improve S4's performance to 86% on the Long Range Arena benchmark, with 96% on the most difficult Path-X task.

The theory of open quantum systems lays the foundations for a substantial part of modern research in quantum science and engineering. Rooted in the dimensionality of their extended Hilbert spaces, the high computational complexity of simulating open quantum systems calls for the development of strategies to approximate their dynamics. In this paper, we present an approach for tackling open quantum system dynamics. Using an exact probabilistic formulation of quantum physics based on positive operator-valued measure (POVM), we compactly represent quantum states with autoregressive transformer neural networks; such networks bring significant algorithmic flexibility due to efficient exact sampling and tractable density. We further introduce the concept of String States to partially restore the symmetry of the autoregressive transformer neural network and improve the description of local correlations. Efficient algorithms have been developed to simulate the dynamics of the Liouvillian superoperator using a forward-backward trapezoid method and find the steady state via a variational formulation. Our approach is benchmarked on prototypical one and two-dimensional systems, finding results which closely track the exact solution and achieve higher accuracy than alternative approaches based on using Markov chain Monte Carlo to sample restricted Boltzmann machines. Our work provides general methods for understanding quantum dynamics in various contexts, as well as techniques for solving high-dimensional probabilistic differential equations in classical setups.

Understanding equilibration and thermalization in isolated many-body quantum systems is a central challenge in quantum physics. The traditional approach focuses on the study of the full state of the quantum system which, at equilibrium, is best described by the Diagonal Ensemble. Here, we present Observable Statistical Mechanics, a novel paradigm that shifts attention from the full quantum state to the statistics of measurement outcomes. This approach is grounded in the Maximum Observable Entropy Principle, positing that equilibrium measurement statistics tend to maximize observable entropy under conserved average energy. By focusing on accessible measurements, the theory accurately predicts equilibrium probability distributions without needing detailed microscopic information like the energy eigenstates. Extensive numerical experiments on 7 spin-1/2 Hamiltonians demonstrate the broad applicability and robustness of this framework.

In recent years, machine learning models like DALL-E, Craiyon, and Stable Diffusion have gained significant attention for their ability to generate high-resolution images from concise descriptions. Concurrently, quantum computing is showing promising advances, especially with quantum machine learning which capitalizes on quantum mechanics to meet the increasing computational requirements of traditional machine learning algorithms. This paper explores the integration of quantum machine learning and variational quantum circuits to augment the efficacy of diffusion-based image generation models. Specifically, we address two challenges of classical diffusion models: their low sampling speed and the extensive parameter requirements. We introduce two quantum diffusion models and benchmark their capabilities against their classical counterparts using MNIST digits, Fashion MNIST, and CIFAR-10. Our models surpass the classical models with similar parameter counts in terms of performance metrics FID, SSIM, and PSNR. Moreover, we introduce a consistency model unitary single sampling architecture that combines the diffusion procedure into a single step, enabling a fast one-step image generation.

Sequential Bayesian inference can be used for continual learning to prevent catastrophic forgetting of past tasks and provide an informative prior when learning new tasks. We revisit sequential Bayesian inference and test whether having access to the true posterior is guaranteed to prevent catastrophic forgetting in Bayesian neural networks. To do this we perform sequential Bayesian inference using Hamiltonian Monte Carlo. We propagate the posterior as a prior for new tasks by fitting a density estimator on Hamiltonian Monte Carlo samples. We find that this approach fails to prevent catastrophic forgetting demonstrating the difficulty in performing sequential Bayesian inference in neural networks. From there we study simple analytical examples of sequential Bayesian inference and CL and highlight the issue of model misspecification which can lead to sub-optimal continual learning performance despite exact inference. Furthermore, we discuss how task data imbalances can cause forgetting. From these limitations, we argue that we need probabilistic models of the continual learning generative process rather than relying on sequential Bayesian inference over Bayesian neural network weights. In this vein, we also propose a simple baseline called Prototypical Bayesian Continual Learning, which is competitive with state-of-the-art Bayesian continual learning methods on class incremental continual learning vision benchmarks.

The AKSZ formalism is a construction of topological field theories where the target spaces are differential graded symplectic manifolds. In this paper, we describe an analogue of the AKSZ formalism where the target spaces are differential graded contact manifolds. We show that the space of fields inherits a weak contact structure, and we construct a solution to the analogue of the classical master equation, defined via the Jacobi bracket. In the n=1 case, we recover the Jacobi sigma model, and in the n=2 case, we obtain three-dimensional topological field theories associated to Courant-Jacobi algebroids.

Motivated by topologically protected states in wave physics, we study localised eigenmodes in one-dimensional periodic media with defects. The Su-Schrieffer-Heeger model (the canonical example of a one-dimensional system with topologically protected localised defect states) is used to demonstrate the method. Our approach can be used to describe two broad classes of perturbations to periodic differential problems: those caused by inserting a finite-sized piece of arbitrary material and those caused by creating an interface between two different periodic media. The results presented here characterise the existence of localised eigenmodes in each case and, when they exist, determine their eigenfrequencies and provide concise analytic results that quantify the decay rate of these modes. These results are obtained using both high-frequency homogenisation and transfer matrix analysis, with good agreement between the two methods.

There are few known exponential speedups for quantum algorithms and these tend to fall into even fewer families. One speedup that has mostly resisted generalization is the use of quantum walks to traverse the welded-tree graph, due to Childs, Cleve, Deotto, Farhi, Gutmann, and Spielman. We show how to generalize this to a large class of hierarchical graphs in which the vertices are grouped into "supervertices" which are arranged according to a d-dimensional lattice. Supervertices can have different sizes, and edges between supervertices correspond to random connections between their constituent vertices. The hitting times of quantum walks on these graphs are related to the localization properties of zero modes in certain disordered tight binding Hamiltonians. The speedups range from superpolynomial to exponential, depending on the underlying dimension and the random graph model. We also provide concrete realizations of these hierarchical graphs, and introduce a general method for constructing graphs with efficient quantum traversal times using graph sparsification.

The precise equivalence between discretized Euclidean field theories and a certain class of probabilistic graphical models, namely the mathematical framework of Markov random fields, opens up the opportunity to investigate machine learning from the perspective of quantum field theory. In this contribution we will demonstrate, through the Hammersley-Clifford theorem, that the φ^{4} scalar field theory on a square lattice satisfies the local Markov property and can therefore be recast as a Markov random field. We will then derive from the φ^{4} theory machine learning algorithms and neural networks which can be viewed as generalizations of conventional neural network architectures. Finally, we will conclude by presenting applications based on the minimization of an asymmetric distance between the probability distribution of the φ^{4} machine learning algorithms and target probability distributions.

Modelling interactions is critical in learning complex dynamical systems, namely systems of interacting objects with highly non-linear and time-dependent behaviour. A large class of such systems can be formalized as geometric graphs, i.e., graphs with nodes positioned in the Euclidean space given an arbitrarily chosen global coordinate system, for instance vehicles in a traffic scene. Notwithstanding the arbitrary global coordinate system, the governing dynamics of the respective dynamical systems are invariant to rotations and translations, also known as Galilean invariance. As ignoring these invariances leads to worse generalization, in this work we propose local coordinate frames per node-object to induce roto-translation invariance to the geometric graph of the interacting dynamical system. Further, the local coordinate frames allow for a natural definition of anisotropic filtering in graph neural networks. Experiments in traffic scenes, 3D motion capture, and colliding particles demonstrate that the proposed approach comfortably outperforms the recent state-of-the-art.

Diffusion models are a powerful class of generative models which simulate stochastic differential equations (SDEs) to generate data from noise. While diffusion models have achieved remarkable progress, they have limitations in unpaired image-to-image (I2I) translation tasks due to the Gaussian prior assumption. Schr\"{o}dinger Bridge (SB), which learns an SDE to translate between two arbitrary distributions, have risen as an attractive solution to this problem. Yet, to our best knowledge, none of SB models so far have been successful at unpaired translation between high-resolution images. In this work, we propose Unpaired Neural Schr\"{o}dinger Bridge (UNSB), which expresses the SB problem as a sequence of adversarial learning problems. This allows us to incorporate advanced discriminators and regularization to learn a SB between unpaired data. We show that UNSB is scalable and successfully solves various unpaired I2I translation tasks. Code: https://github.com/cyclomon/UNSB

We study sampling algorithms for β-ensembles with time complexity less than cubic in the cardinality of the ensemble. Following Dumitriu & Edelman (2002), we see the ensemble as the eigenvalues of a random tridiagonal matrix, namely a random Jacobi matrix. First, we provide a unifying and elementary treatment of the tridiagonal models associated to the three classical Hermite, Laguerre and Jacobi ensembles. For this purpose, we use simple changes of variables between successive reparametrizations of the coefficients defining the tridiagonal matrix. Second, we derive an approximate sampler for the simulation of β-ensembles, and illustrate how fast it can be for polynomial potentials. This method combines a Gibbs sampler on Jacobi matrices and the diagonalization of these matrices. In practice, even for large ensembles, only a few Gibbs passes suffice for the marginal distribution of the eigenvalues to fit the expected theoretical distribution. When the conditionals in the Gibbs sampler can be simulated exactly, the same fast empirical convergence is observed for the fluctuations of the largest eigenvalue. Our experimental results support a conjecture by Krishnapur et al. (2016), that the Gibbs chain on Jacobi matrices of size N mixes in O(log(N)).

We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the off-diagonal blocks of the Hamiltonian matrix and the SO(2) local frame, we propose a novel and efficient network, called QHNetV2, that achieves global SO(3) equivariance without the costly SO(3) Clebsch-Gordan tensor products. This is achieved by introducing a set of new efficient and powerful SO(2)-equivariant operations and performing all off-diagonal feature updates and message passing within SO(2) local frames, thereby eliminating the need of SO(3) tensor products. Moreover, a continuous SO(2) tensor product is performed within the SO(2) local frame at each node to fuse node features, mimicking the symmetric contraction operation. Extensive experiments on the large QH9 and MD17 datasets demonstrate that our model achieves superior performance across a wide range of molecular structures and trajectories, highlighting its strong generalization capability. The proposed SO(2) operations on SO(2) local frames offer a promising direction for scalable and symmetry-aware learning of electronic structures. Our code will be released as part of the AIRS library https://github.com/divelab/AIRS.

Group equivariant neural networks are used as building blocks of group invariant neural networks, which have been shown to improve generalisation performance and data efficiency through principled parameter sharing. Such works have mostly focused on group equivariant convolutions, building on the result that group equivariant linear maps are necessarily convolutions. In this work, we extend the scope of the literature to self-attention, that is emerging as a prominent building block of deep learning models. We propose the LieTransformer, an architecture composed of LieSelfAttention layers that are equivariant to arbitrary Lie groups and their discrete subgroups. We demonstrate the generality of our approach by showing experimental results that are competitive to baseline methods on a wide range of tasks: shape counting on point clouds, molecular property regression and modelling particle trajectories under Hamiltonian dynamics.

Generative models are a class of machine learning models that aim to learn the underlying probability distribution of data. Unlike discriminative models, generative models focus on capturing the data's inherent structure, allowing them to generate new samples that resemble the original data. To fully exploit the potential of modeling probability distributions using quantum physics, a quantum-inspired generative model known as the Born machines have shown great advancements in learning classical and quantum data over matrix product state(MPS) framework. The Born machines support tractable log-likelihood, autoregressive and mask sampling, and have shown outstanding performance in various unsupervised learning tasks. However, much of the current research has been centered on improving the expressive power of MPS, predominantly embedding each token directly by a corresponding tensor index. In this study, we generalize the embedding method into trainable quantum measurement operators that can be simultaneously honed with MPS. Our study indicated that combined with trainable embedding, Born machines can exhibit better performance and learn deeper correlations from the dataset.

Autoencoders and their variants are among the most widely used models in representation learning and generative modeling. However, autoencoder-based models usually assume that the learned representations are i.i.d. and fail to capture the correlations between the data samples. To address this issue, we propose a novel Sparse Gaussian Process Bayesian Autoencoder (SGPBAE) model in which we impose fully Bayesian sparse Gaussian Process priors on the latent space of a Bayesian Autoencoder. We perform posterior estimation for this model via stochastic gradient Hamiltonian Monte Carlo. We evaluate our approach qualitatively and quantitatively on a wide range of representation learning and generative modeling tasks and show that our approach consistently outperforms multiple alternatives relying on Variational Autoencoders.

We verify that persistent observers in causally invariant hypergraph substrates satisfy the conditions of the Conant-Ashby Good Regulator Theorem. Building on Wolfram's hypergraph physics and Vanchurin's neural network cosmology, we formalize persistent observers as entities that minimize prediction error at their boundary with the environment. Applying a modern reformulation of the Conant-Ashby theorem, we demonstrate that hypergraph observers satisfy Good Regulator conditions, requiring them to maintain internal models. Once an internal model with loss function exists, the emergence of a Fisher information metric follows from standard information geometry. Invoking Amari's uniqueness theorem for reparameterization-invariant gradients, we show that natural gradient descent is the unique admissible learning rule. Under the ansatz M=F^2 for exponential family observers and one specific convergence time functional, we derive a closed-form formula for the regime parameter alpha in Vanchurin's Type II framework, with a quantum-classical threshold at kappa(F)=2. However, three alternative convergence models do not reproduce this result, so this prediction is strongly model-dependent. We further introduce the directional regime parameter alpha_{v_k} and the trace-free deviation tensor, showing that a single observer can simultaneously occupy different Vanchurin regimes along different eigendirections of the Fisher metric. This connects Wolfram and Vanchurin frameworks through established theorems, providing approximately 25-30% novel contribution.

Quantum computation is inherently hybrid, and fast classical manipulation of qubit operators is necessary to ensure scalability in quantum software. We introduce PauliEngine, a high-performance C++ framework that provides efficient primitives for Pauli string multiplication, commutators, symbolic phase tracking, and structural transformations. Built on a binary symplectic representation and optimized bit-wise operations, PauliEngine supports both numerical and symbolic coefficients and is accessible through a Python interface. Runtime benchmarks demonstrate substantial speedups over state-of-the-art implementations. PauliEngine provides a scalable backend for operator-based quantum software tools and simulations.

We implement physics-informed neural networks (PINNs) to solve the time-independent Schr\"odinger equation for three canonical one-dimensional quantum potentials: an infinite square well, a finite square well, and a finite barrier. The PINN models incorporate trial wavefunctions that exactly satisfy boundary conditions (Dirichlet zeros at domain boundaries), and they optimize a loss functional combining the PDE residual with a normalization constraint. For the infinite well, the ground-state energy is known (E = pi^2 in dimensionless units) and held fixed in training, whereas for the finite well and barrier, the eigenenergy is treated as a trainable parameter. We use fully-connected neural networks with smooth activation functions to represent the wavefunction and demonstrate that PINNs can learn the ground-state eigenfunctions and eigenvalues for these quantum systems. The results show that the PINN-predicted wavefunctions closely match analytical solutions or expected behaviors, and the learned eigenenergies converge to known values. We present training logs and convergence of the energy parameter, as well as figures comparing the PINN solutions to exact results. The discussion addresses the performance of PINNs relative to traditional numerical methods, highlighting challenges such as convergence to the correct eigenvalue, sensitivity to initialization, and the difficulty of modeling discontinuous potentials. We also discuss the importance of the normalization term to resolve the scaling ambiguity of the wavefunction. Finally, we conclude that PINNs are a viable approach for quantum eigenvalue problems, and we outline future directions including extensions to higher-dimensional and time-dependent Schr\"odinger equations.

Systems of interacting objects often evolve under the influence of field effects that govern their dynamics, yet previous works have abstracted away from such effects, and assume that systems evolve in a vacuum. In this work, we focus on discovering these fields, and infer them from the observed dynamics alone, without directly observing them. We theorize the presence of latent force fields, and propose neural fields to learn them. Since the observed dynamics constitute the net effect of local object interactions and global field effects, recently popularized equivariant networks are inapplicable, as they fail to capture global information. To address this, we propose to disentangle local object interactions -- which are SE(n) equivariant and depend on relative states -- from external global field effects -- which depend on absolute states. We model interactions with equivariant graph networks, and combine them with neural fields in a novel graph network that integrates field forces. Our experiments show that we can accurately discover the underlying fields in charged particles settings, traffic scenes, and gravitational n-body problems, and effectively use them to learn the system and forecast future trajectories.

Video generation models have emerged as high-fidelity models of the physical world, capable of synthesizing high-quality videos capturing fine-grained interactions between agents and their environments conditioned on multi-modal user inputs. Their impressive capabilities address many of the long-standing challenges faced by physics-based simulators, driving broad adoption in many problem domains, e.g., robotics. For example, video models enable photorealistic, physically consistent deformable-body simulation without making prohibitive simplifying assumptions, which is a major bottleneck in physics-based simulation. Moreover, video models can serve as foundation world models that capture the dynamics of the world in a fine-grained and expressive way. They thus overcome the limited expressiveness of language-only abstractions in describing intricate physical interactions. In this survey, we provide a review of video models and their applications as embodied world models in robotics, encompassing cost-effective data generation and action prediction in imitation learning, dynamics and rewards modeling in reinforcement learning, visual planning, and policy evaluation. Further, we highlight important challenges hindering the trustworthy integration of video models in robotics, which include poor instruction following, hallucinations such as violations of physics, and unsafe content generation, in addition to fundamental limitations such as significant data curation, training, and inference costs. We present potential future directions to address these open research challenges to motivate research and ultimately facilitate broader applications, especially in safety-critical settings.

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

The curse-of-dimensionality taxes computational resources heavily with exponentially increasing computational cost as the dimension increases. This poses great challenges in solving high-dimensional PDEs, as Richard E. Bellman first pointed out over 60 years ago. While there has been some recent success in solving numerically partial differential equations (PDEs) in high dimensions, such computations are prohibitively expensive, and true scaling of general nonlinear PDEs to high dimensions has never been achieved. We develop a new method of scaling up physics-informed neural networks (PINNs) to solve arbitrary high-dimensional PDEs. The new method, called Stochastic Dimension Gradient Descent (SDGD), decomposes a gradient of PDEs into pieces corresponding to different dimensions and randomly samples a subset of these dimensional pieces in each iteration of training PINNs. We prove theoretically the convergence and other desired properties of the proposed method. We demonstrate in various diverse tests that the proposed method can solve many notoriously hard high-dimensional PDEs, including the Hamilton-Jacobi-Bellman (HJB) and the Schrödinger equations in tens of thousands of dimensions very fast on a single GPU using the PINNs mesh-free approach. Notably, we solve nonlinear PDEs with nontrivial, anisotropic, and inseparable solutions in 100,000 effective dimensions in 12 hours on a single GPU using SDGD with PINNs. Since SDGD is a general training methodology of PINNs, it can be applied to any current and future variants of PINNs to scale them up for arbitrary high-dimensional PDEs.

This work presents mixed variational flows (MixFlows), a new variational family that consists of a mixture of repeated applications of a map to an initial reference distribution. First, we provide efficient algorithms for i.i.d. sampling, density evaluation, and unbiased ELBO estimation. We then show that MixFlows have MCMC-like convergence guarantees when the flow map is ergodic and measure-preserving, and provide bounds on the accumulation of error for practical implementations where the flow map is approximated. Finally, we develop an implementation of MixFlows based on uncorrected discretized Hamiltonian dynamics combined with deterministic momentum refreshment. Simulated and real data experiments show that MixFlows can provide more reliable posterior approximations than several black-box normalizing flows, as well as samples of comparable quality to those obtained from state-of-the-art MCMC methods.

The accessibility of spatially distributed data, enabled by affordable sensors, field, and numerical experiments, has facilitated the development of data-driven solutions for scientific problems, including climate change, weather prediction, and urban planning. Neural Partial Differential Equations (Neural PDEs), which combine deep learning (DL) techniques with domain expertise (e.g., governing equations) for parameterization, have proven to be effective in capturing valuable correlations within spatiotemporal datasets. However, sparse and noisy measurements coupled with modeling approximation introduce aleatoric and epistemic uncertainties. Therefore, quantifying uncertainties propagated from model inputs to outputs remains a challenge and an essential goal for establishing the trustworthiness of Neural PDEs. This work evaluates various Uncertainty Quantification (UQ) approaches for both Forward and Inverse Problems in scientific applications. Specifically, we investigate the effectiveness of Bayesian methods, such as Hamiltonian Monte Carlo (HMC) and Monte-Carlo Dropout (MCD), and a more conventional approach, Deep Ensembles (DE). To illustrate their performance, we take two canonical PDEs: Burger's equation and the Navier-Stokes equation. Our results indicate that Neural PDEs can effectively reconstruct flow systems and predict the associated unknown parameters. However, it is noteworthy that the results derived from Bayesian methods, based on our observations, tend to display a higher degree of certainty in their predictions as compared to those obtained using the DE. This elevated certainty in predictions suggests that Bayesian techniques might underestimate the true underlying uncertainty, thereby appearing more confident in their predictions than the DE approach.

Progress in the realisation of reliable large-scale quantum computers has motivated research into the design of quantum machine learning models. We present Quixer: a novel quantum transformer model which utilises the Linear Combination of Unitaries and Quantum Singular Value Transform primitives as building blocks. Quixer operates by preparing a superposition of tokens and applying a trainable non-linear transformation to this mix. We present the first results for a quantum transformer model applied to a practical language modelling task, obtaining results competitive with an equivalent classical baseline. In addition, we include resource estimates for evaluating the model on quantum hardware, and provide an open-source implementation for classical simulation. We conclude by highlighting the generality of Quixer, showing that its parameterised components can be substituted with fixed structures to yield new classes of quantum transformers.

Invariance and equivariance to geometrical transformations have proven to be very useful inductive biases when training (convolutional) neural network models, especially in the low-data regime. Much work has focused on the case where the symmetry group employed is compact or abelian, or both. Recent work has explored enlarging the class of transformations used to the case of Lie groups, principally through the use of their Lie algebra, as well as the group exponential and logarithm maps. The applicability of such methods to larger transformation groups is limited by the fact that depending on the group of interest G, the exponential map may not be surjective. Further limitations are encountered when G is neither compact nor abelian. Using the structure and geometry of Lie groups and their homogeneous spaces, we present a framework by which it is possible to work with such groups primarily focusing on the Lie groups G = GL^{+}(n, R) and G = SL(n, R), as well as their representation as affine transformations R^{n} rtimes G. Invariant integration as well as a global parametrization is realized by decomposing the `larger` groups into subgroups and submanifolds which can be handled individually. Under this framework, we show how convolution kernels can be parametrized to build models equivariant with respect to affine transformations. We evaluate the robustness and out-of-distribution generalisation capability of our model on the standard affine-invariant benchmark classification task, where we outperform all previous equivariant models as well as all Capsule Network proposals.

Classical methods to simulate quantum systems are not only a key element of the physicist's toolkit for studying many-body models but are also increasingly important for verifying and challenging upcoming quantum computers. Pauli propagation has recently emerged as a promising new family of classical algorithms for simulating digital quantum systems. Here we provide a comprehensive account of Pauli propagation, tracing its algorithmic structure from its bit-level implementation and formulation as a tree-search problem, all the way to its high-level user applications for simulating quantum circuits and dynamics. Utilising these observations, we present PauliPropagation.jl, a Julia software package that can perform rapid Pauli propagation simulation straight out-of-the-box and can be used more generally as a building block for novel simulation algorithms.

Quantum computers can be used for supervised learning by treating parametrised quantum circuits as models that map data inputs to predictions. While a lot of work has been done to investigate practical implications of this approach, many important theoretical properties of these models remain unknown. Here we investigate how the strategy with which data is encoded into the model influences the expressive power of parametrised quantum circuits as function approximators. We show that one can naturally write a quantum model as a partial Fourier series in the data, where the accessible frequencies are determined by the nature of the data encoding gates in the circuit. By repeating simple data encoding gates multiple times, quantum models can access increasingly rich frequency spectra. We show that there exist quantum models which can realise all possible sets of Fourier coefficients, and therefore, if the accessible frequency spectrum is asymptotically rich enough, such models are universal function approximators.

We present a web-based software tool, the Virtual Quantum Optics Laboratory (VQOL), that may be used for designing and executing realistic simulations of quantum optics experiments. A graphical user interface allows one to rapidly build and configure a variety of different optical experiments, while the runtime environment provides unique capabilities for visualization and analysis. All standard linear optical components are available as well as sources of thermal, coherent, and entangled Gaussian states. A unique aspect of VQOL is the introduction of non-Gaussian measurements using detectors modeled as deterministic devices that "click" when the amplitude of the light falls above a given threshold. We describe the underlying theoretical models and provide several illustrative examples. We find that VQOL provides a a faithful representation of many experimental quantum optics phenomena and may serve as both a useful instructional tool for students as well as a valuable research tool for practitioners.

We introduce Diffusion World Model (DWM), a conditional diffusion model capable of predicting multistep future states and rewards concurrently. As opposed to traditional one-step dynamics models, DWM offers long-horizon predictions in a single forward pass, eliminating the need for recursive quires. We integrate DWM into model-based value estimation, where the short-term return is simulated by future trajectories sampled from DWM. In the context of offline reinforcement learning, DWM can be viewed as a conservative value regularization through generative modeling. Alternatively, it can be seen as a data source that enables offline Q-learning with synthetic data. Our experiments on the D4RL dataset confirm the robustness of DWM to long-horizon simulation. In terms of absolute performance, DWM significantly surpasses one-step dynamics models with a 44% performance gain, and achieves state-of-the-art performance.

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

In this work, we explore two classes of density dependent relativistic mean-field models, their predictions of proton fractions at high densities and neutron star structure. We have used a metamodelling approach to these relativistic density functionals. We have generated a large ensemble of models with these classes and then applied constraints from theoretical and experimental nuclear physics and astrophysical observations. We find that both models produce similar equations of state and neutron star mass-radius sequences. But, their underlying compositions, denoted by the proton fraction in this case, are vastly different. This reinstates previous findings that information on composition gets masqueraded in beta-equilibrium. Additional observations of non-equilibrium phenomena are necessary to pin it down.

We introduce the Mixed-Integer Quadratically Constrained Quadratic Programming framework for the quantum compilation problem and apply it in the context of topological quantum computing. In this setting, quantum gates are realized by sequences of elementary braids of quasiparticles with exotic fractional statistics in certain two-dimensional topological condensed matter systems, described by effective topological quantum field theories. We specifically focus on a non-semisimple version of topological field theory, which provides a foundation for an extended theory of Ising anyons and which has recently been shown by Iulianelli et al., Nature Communications {\bf 16}, 6408 (2025), to permit universal quantum computation. While the proofs of this pioneering result are existential in nature, the mixed integer programming provides an approach to explicitly construct quantum gates in topological systems. We demonstrate this by focusing specifically on the entangling controlled-NOT operation, and its local equivalence class, using braiding operations in the non-semisimple Ising system. This illustrates the utility of the Mixed-Integer Quadratically Constrained Quadratic Programming for topological quantum compilation.

We introduce the framework of model space into quantum imaginary time evolution (QITE) to enable stable estimation of ground and excited states using a quantum computer. Model-space QITE (MSQITE) propagates a model space to the exact one by retaining its orthogonality, and hence is able to describe multiple states simultaneously. The quantum Lanczos (QLanczos) algorithm is extended to MSQITE to accelerate the convergence. The present scheme is found to outperform both the standard QLanczos and the recently proposed folded-spectrum QITE in simulating excited states. Moreover, we demonstrate that spin contamination can be effectively removed by shifting the imaginary time propagator, and thus excited states with a particular spin quantum number are efficiently captured without falling into the different spin states that have lower energies. We also investigate how different levels of the unitary approximation employed in MSQITE can affect the results. The effectiveness of the algorithm over QITE is demonstrated by noise simulations for the H4 model system.

We develop data-driven methods for incorporating physical information for priors to learn parsimonious representations of nonlinear systems arising from parameterized PDEs and mechanics. Our approach is based on Variational Autoencoders (VAEs) for learning from observations nonlinear state space models. We develop ways to incorporate geometric and topological priors through general manifold latent space representations. We investigate the performance of our methods for learning low dimensional representations for the nonlinear Burgers equation and constrained mechanical systems.

Simulating trajectories of multi-particle systems on complex energy landscapes is a central task in molecular dynamics (MD) and drug discovery, but remains challenging at scale due to computationally expensive and long simulations. Previous approaches leverage techniques such as flow or Schrödinger bridge matching to implicitly learn joint trajectories through data snapshots. However, many systems, including biomolecular systems and heterogeneous cell populations, undergo dynamic interactions that evolve over their trajectory and cannot be captured through static snapshots. To close this gap, we introduce Entangled Schrödinger Bridge Matching (EntangledSBM), a framework that learns the first- and second-order stochastic dynamics of interacting, multi-particle systems where the direction and magnitude of each particle's path depend dynamically on the paths of the other particles. We define the Entangled Schrödinger Bridge (EntangledSB) problem as solving a coupled system of bias forces that entangle particle velocities. We show that our framework accurately simulates heterogeneous cell populations under perturbations and rare transitions in high-dimensional biomolecular systems.

Mott insulators with large and active (or multiflavor) local Hilbert spaces widely occur in quantum materials and ultracold atomic systems, and are dubbed "multiflavor Mott insulators". For these multiflavored Mott insulating materials, the spin-only description with the quadratic spin interactions is often insufficient to capture the major physical processes. In the situation with active orbitals, the Kugel-Khomskii superexchange model was then proposed. We briefly review this historical model and discuss the modern developments beyond the original spin-orbital context. These include and are not restricted to the 4d/5d transition metal compounds with the spin-orbit-entangled J=3/2 quadruplets, the rare-earth magnets with two weakly-separated crystal field doublets, breathing magnets and/or the cluster and molecular magnets, et al. We explain the microscopic origin of the emergent Kugel-Khomskii physics in each realization with some emphasis on the J=3/2 quadruplets, and refer the candidate multiflavor Mott insulators as "J=3/2 Mott insulators". For the ultracold atoms, we review the multiflavor Mott insulator realization with the ultracold alkaline and alkaline-earth atoms on the optical lattices. Despite a large local Hilbert space from the atomic hyperfine spin states, the system could naturally realize a large symmetry group such as the Sp(N) and SU(N) symmetries. These ultracold atomic systems lie in the large-N regime of these symmetry groups and are characterized by strong quantum fluctuations. The Kugel-Khomskii physics and the exotic quantum ground states with the "baryon-like" physics can appear in various limits. We conclude with our vision and outlook on this subject.

We introduce a simple algorithm that efficiently computes tensor products of Pauli matrices. This is done by tailoring the calculations to this specific case, which allows to avoid unnecessary calculations. The strength of this strategy is benchmarked against state-of-the-art techniques, showing a remarkable acceleration. As a side product, we provide an optimized method for one key calculus in quantum simulations: the Pauli basis decomposition of Hamiltonians.

Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalization ability is limited by the inadequate consideration of physical inductive biases: (1) Existing studies overlook the continuity of transitions among system states, opting to employ several discrete transformation layers to learn the direct mapping between two adjacent states; (2) Most models only account for first-order velocity information, despite the fact that many physical systems are governed by second-order motion laws. To incorporate these inductive biases, we propose the Second-order Equivariant Graph Neural Ordinary Differential Equation (SEGNO). Specifically, we show how the second-order continuity can be incorporated into GNNs while maintaining the equivariant property. Furthermore, we offer theoretical insights into SEGNO, highlighting that it can learn a unique trajectory between adjacent states, which is crucial for model generalization. Additionally, we prove that the discrepancy between this learned trajectory of SEGNO and the true trajectory is bounded. Extensive experiments on complex dynamical systems including molecular dynamics and motion capture demonstrate that our model yields a significant improvement over the state-of-the-art baselines.

We develop a differential-geometric framework for variational quantum circuits in which noisy single- and multi-qubit parameter spaces are modeled by weighted projective lines (WPLs). Starting from the pure-state Bloch sphere CP1, we show that realistic hardware noise induces anisotropic contractions of the Bloch ball that can be represented by a pair of physically interpretable parameters (lambda_perp, lambda_parallel). These parameters determine a unique WPL metric g_WPL(a_over_b, b) whose scalar curvature is R = 2 / b^2, yielding a compact and channel-resolved geometric surrogate for the intrinsic information structure of noisy quantum circuits. We develop a tomography-to-geometry pipeline that extracts (lambda_perp, lambda_parallel) from hardware data and maps them to the WPL parameters (a_over_b, b, R). Experiments on IBM Quantum backends show that the resulting WPL geometries accurately capture anisotropic curvature deformation across calibration periods. Finally, we demonstrate that WPL-informed quantum natural gradients (WPL-QNG) provide stable optimization dynamics for noisy variational quantum eigensolvers and enable curvature-aware mitigation of barren plateaus.

Physics-informed neural networks (PINNs) leverage neural-networks to find the solutions of partial differential equation (PDE)-constrained optimization problems with initial conditions and boundary conditions as soft constraints. These soft constraints are often considered to be the sources of the complexity in the training phase of PINNs. Here, we demonstrate that the challenge of training (i) persists even when the boundary conditions are strictly enforced, and (ii) is closely related to the Kolmogorov n-width associated with problems demonstrating transport, convection, traveling waves, or moving fronts. Given this realization, we describe the mechanism underlying the training schemes such as those used in eXtended PINNs (XPINN), curriculum regularization, and sequence-to-sequence learning. For an important category of PDEs, i.e., governed by non-linear convection-diffusion equation, we propose reformulating PINNs on a Lagrangian frame of reference, i.e., LPINNs, as a PDE-informed solution. A parallel architecture with two branches is proposed. One branch solves for the state variables on the characteristics, and the second branch solves for the low-dimensional characteristics curves. The proposed architecture conforms to the causality innate to the convection, and leverages the direction of travel of the information in the domain. Finally, we demonstrate that the loss landscapes of LPINNs are less sensitive to the so-called "complexity" of the problems, compared to those in the traditional PINNs in the Eulerian framework.

We explore the use of quantum generative adversarial networks QGANs for modeling eye movement velocity data. We assess whether the advanced computational capabilities of QGANs can enhance the modeling of complex stochastic distribution beyond the traditional mathematical models, particularly the Markov model. The findings indicate that while QGANs demonstrate potential in approximating complex distributions, the Markov model consistently outperforms in accurately replicating the real data distribution. This comparison underlines the challenges and avenues for refinement in time series data generation using quantum computing techniques. It emphasizes the need for further optimization of quantum models to better align with real-world data characteristics.

We develop regularity theory for critical points of variational integrals defined on Hessian spaces of functions on open, bounded subdomains of R^n, under compactly supported variations. The critical point solves a fourth order nonlinear equation in double divergence form. We show that for smooth convex functionals, a W^{2,infty} critical point with bounded Hessian is smooth provided that its Hessian has a small bounded mean oscillation (BMO). We deduce that the interior singular set of a critical point has Hausdorff dimension at most n-p_0, for some p_0 in (2,3). We state some applications of our results to variational problems in Lagrangian geometry. Finally, we use the Hamiltonian stationary equation to demonstrate the importance of our assumption on the a priori regularity of the critical point.

Recent works have demonstrated reasonable success of representation learning in hypercomplex space. Specifically, "fully-connected layers with Quaternions" (4D hypercomplex numbers), which replace real-valued matrix multiplications in fully-connected layers with Hamilton products of Quaternions, both enjoy parameter savings with only 1/4 learnable parameters and achieve comparable performance in various applications. However, one key caveat is that hypercomplex space only exists at very few predefined dimensions (4D, 8D, and 16D). This restricts the flexibility of models that leverage hypercomplex multiplications. To this end, we propose parameterizing hypercomplex multiplications, allowing models to learn multiplication rules from data regardless of whether such rules are predefined. As a result, our method not only subsumes the Hamilton product, but also learns to operate on any arbitrary nD hypercomplex space, providing more architectural flexibility using arbitrarily 1/n learnable parameters compared with the fully-connected layer counterpart. Experiments of applications to the LSTM and Transformer models on natural language inference, machine translation, text style transfer, and subject verb agreement demonstrate architectural flexibility and effectiveness of the proposed approach.

Dynamical systems provide a comprehensive way to study complex and changing behaviors across various sciences. Many modern systems are too complicated to analyze directly or we do not have access to models, driving significant interest in learning methods. Koopman operators have emerged as a dominant approach because they allow the study of nonlinear dynamics using linear techniques by solving an infinite-dimensional spectral problem. However, current algorithms face challenges such as lack of convergence, hindering practical progress. This paper addresses a fundamental open question: When can we robustly learn the spectral properties of Koopman operators from trajectory data of dynamical systems, and when can we not? Understanding these boundaries is crucial for analysis, applications, and designing algorithms. We establish a foundational approach that combines computational analysis and ergodic theory, revealing the first fundamental barriers -- universal for any algorithm -- associated with system geometry and complexity, regardless of data quality and quantity. For instance, we demonstrate well-behaved smooth dynamical systems on tori where non-trivial eigenfunctions of the Koopman operator cannot be determined by any sequence of (even randomized) algorithms, even with unlimited training data. Additionally, we identify when learning is possible and introduce optimal algorithms with verification that overcome issues in standard methods. These results pave the way for a sharp classification theory of data-driven dynamical systems based on how many limits are needed to solve a problem. These limits characterize all previous methods, presenting a unified view. Our framework systematically determines when and how Koopman spectral properties can be learned.

Mathematical modeling is a cornerstone of scientific discovery and engineering practice, enabling the translation of real-world problems into formal systems across domains such as physics, biology, and economics. Unlike mathematical reasoning, which assumes a predefined formulation, modeling requires open-ended problem analysis, abstraction, and principled formalization. While Large Language Models (LLMs) have shown strong reasoning capabilities, they fall short in rigorous model construction, limiting their utility in real-world problem-solving. To this end, we formalize the task of LLM-powered real-world mathematical modeling, where agents must analyze problems, construct domain-appropriate formulations, and generate complete end-to-end solutions. We introduce MM-Bench, a curated benchmark of 111 problems from the Mathematical Contest in Modeling (MCM/ICM), spanning the years 2000 to 2025 and across ten diverse domains such as physics, biology, and economics. To tackle this task, we propose MM-Agent, an expert-inspired framework that decomposes mathematical modeling into four stages: open-ended problem analysis, structured model formulation, computational problem solving, and report generation. Experiments on MM-Bench show that MM-Agent significantly outperforms baseline agents, achieving an 11.88\% improvement over human expert solutions while requiring only 15 minutes and \$0.88 per task using GPT-4o. Furthermore, under official MCM/ICM protocols, MM-Agent assisted two undergraduate teams in winning the Finalist Award (top 2.0\% among 27,456 teams) in MCM/ICM 2025, demonstrating its practical effectiveness as a modeling copilot. Our code is available at https://github.com/usail-hkust/LLM-MM-Agent

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieves competitive or better performance. In addition, whereas existing methods are limited to equivariance on 3 dimensional spaces, our model is easily scaled to higher-dimensional spaces. We demonstrate the effectiveness of our method on dynamical systems modelling, representation learning in graph autoencoders and predicting molecular properties.

Foundation models are premised on the idea that sequence prediction can uncover deeper domain understanding, much like how Kepler's predictions of planetary motion later led to the discovery of Newtonian mechanics. However, evaluating whether these models truly capture deeper structure remains a challenge. We develop a technique for evaluating foundation models that examines how they adapt to synthetic datasets generated from some postulated world model. Our technique measures whether the foundation model's inductive bias aligns with the world model, and so we refer to it as an inductive bias probe. Across multiple domains, we find that foundation models can excel at their training tasks yet fail to develop inductive biases towards the underlying world model when adapted to new tasks. We particularly find that foundation models trained on orbital trajectories consistently fail to apply Newtonian mechanics when adapted to new physics tasks. Further analysis reveals that these models behave as if they develop task-specific heuristics that fail to generalize.

Symmetric Positive Definite (SPD) matrices are ubiquitous in data analysis under the form of covariance matrices or correlation matrices. Several O(n)-invariant Riemannian metrics were defined on the SPD cone, in particular the kernel metrics introduced by Hiai and Petz. The class of kernel metrics interpolates between many classical O(n)-invariant metrics and it satisfies key results of stability and completeness. However, it does not contain all the classical O(n)-invariant metrics. Therefore in this work, we investigate super-classes of kernel metrics and we study which key results remain true. We also introduce an additional key result called cometric-stability, a crucial property to implement geodesics with a Hamiltonian formulation. Our method to build intermediate embedded classes between O(n)-invariant metrics and kernel metrics is to give a characterization of the whole class of O(n)-invariant metrics on SPD matrices and to specify requirements on metrics one by one until we reach kernel metrics. As a secondary contribution, we synthesize the literature on the main O(n)-invariant metrics, we provide the complete formula of the sectional curvature of the affine-invariant metric and the formula of the geodesic parallel transport between commuting matrices for the Bures-Wasserstein metric.