Physical Dynamics

Wrist-worn IMU has been widely used for daily-life health monitoring. Yet, it does not fully represent whole-body dynamics, for which the body center of mass (COM) is considered the physiological reference standard. Therefore, this work proposes a simplified kinematic model (KM), which is designed to map the wrist IMU to the COM acceleration. It is built upon several reductive assumptions that enable the solvability of the dynamic equations based on wrist IMU measurements alone. This work further proposes three types of hybrid AI modeling methods, namely human kinematic model-based neural network (HKM-NN) models, to leverage the power of both grey-box and black-box modeling. The HKM-NN methods include serial learning (ser-) and two approaches of simultaneous learning (sim1- and sim2-). The proposed models are trained and tested using our dataset, which includes wrist IMU measurements and ground-truth COM measurements from 10 healthy volunteers during six gait activities and sit-to-stand (SS) transitional movement. The results demonstrate the feasibility of estimating COM acceleration from wrist IMU measurements. Our KM model yields satisfactory results, with an error ranging from 6.7% to 12.5% for gait activities and 5.6% for the SS. In comparison with the KM model, our HKM-NN models significantly enhance the performance, achieving 5.3% to 9.3% errors for gait activities, and the best error of 3.9% for the SS. In addition, the HKM-NN models demonstrate distinct robustness characteristics under noisy test conditions, with sim1-/sim2- generally maintaining greater robustness under Gaussian perturbations, while the KM model exhibits comparatively strong robustness under salt-and-pepper noise. These findings highlight the importance of combining biomechanical structure with data-driven learning for wearable sensing applications operating under imperfect and noisy measurement conditions.

Modern video generators routinely fail at physical dynamics: objects float, trajectories violate gravity, contacts vanish. Standard denoising and flow-matching objectives fit visual data distributions but do not explicitly penalize such physical violations. Existing remedies can improve physical consistency, but typically add substantial inference or training cost. Candidate-selection methods generate and score multiple videos, while gradient-based world-model guidance repeatedly decodes and re-encodes intermediate estimates. Generator-internal refinement adds perturbation and re-denoising loops, whereas post-training requires curated data and additional optimization. We propose Off-Manifold Refinement (OMR), an inference-time method that instead injects world-model feedback directly into a single sampling trajectory. During scheduled middle ODE steps, we augment the generator velocity with the gradient of an adapter-space V-JEPA 2.1 surprise energy. This external correction can move the latent away from the uncorrected sampling trajectory and toward regions ranked as more physically plausible by the frozen predictor, after which the generator continues rendering from the corrected state. A small trained latent-to-embedding adapter keeps the gradient tractable at inference, and both the video generator and the world model remain frozen. On our fixed 400-prompt VideoPhy-2 detailed subset, OMR lifts the joint Semantic-Adherence-and-Physical-Commonsense metric from 47.0% to 52.0% (+5.0pp absolute, +10.6% relative) over the base Wan2.2-T2V-A14B sampler. On a separate fixed 50-prompt efficiency subset, it requires $1.71 \times$ the base runtime rather than the multiplicative cost of reward/search alternatives. Project page: https://itruonghai.github.io/omr.

Action-conditioned world models are promising learned simulators for robotic manipulation, yet evaluating them exclusively on training robots fails to reveal whether they capture physical dynamics or merely memorize visual patterns. To answer whether a model can faithfully render a robot it has never seen, we introduce XEWorld, a controlled cross-embodiment testbed for world models that isolates embodiments by evaluating held-out robots within physically identical scenes. Our systematic analysis uncovers a shared architectural bottleneck: current models act primarily as 2D visual pattern matchers whose generalization is governed by visual similarity rather than physical kinematic similarity. Driven by this limitation, they struggle to translate abstract numeric joint actions into coherent visual trajectories, and fail to predict dynamic visual changes from static initial observations. Consequently, successfully rendering an unseen embodiment zero-shot strictly requires heavily grounded cues, specifically pixel-space actions and explicit spatial-temporal alignment. Even when bypassing this zero-shot barrier via few-shot adaptation, the forced appearance recovery triggers catastrophic forgetting of seen embodiments. Together, these failures expose a critical inability to apply learned physical dynamics to novel visual appearances, highlighting that achieving true cross-embodiment generalization requires architectural innovations that decouple visual appearance from underlying physical dynamics.

Turbulence is a central testbed for machine learning on physical dynamics because its governing laws are known exactly. However, most existing studies remain in 2D, while 3D turbulence has fundamentally different physics and is far more costly to simulate. Existing 3D resources also typically provide only one realization per configuration, making it difficult to distinguish learning the dynamics from fitting the statistics of a single flow. In this paper, we introduce TIDE (Turbulent Incompressible DNS Ensembles), a 256^3 DNS corpus and benchmark for 3D incompressible turbulence, with 15 configurations on eight controlled axes, independent ensembles, pressure fields, and equation-level verification. The benchmark includes five tasks, standardized learned baselines, controlled generalization splits, and physical-fidelity metrics alongside pointwise error. Across the main forecasting configurations, current learned models barely outperform persistence and still make about twice the error of a spectral solver given the true equations. Moreover, lower pointwise error can coincide with severely distorted small-scale dynamics, showing that accuracy alone does not ensure physical fidelity. Generalization results further show that most regime shifts reflect limited training coverage, whereas forced-to-decay transfer exposes a missing conditioning variable: operators trained under forcing continue to predict driven evolution when the external drive is removed. Closing these accuracy, fidelity, and conditioning gaps is the central open problem made measurable by TIDE.

Randomized features provide a scalable approximation to kernel machines, but their performance depends strongly on the choice of feature distribution. We propose a particle-based method that learns this distribution by optimizing kernel-target alignment while regularizing particles with a Riesz/Coulomb repulsive potential. The resulting Hamiltonian yields diverse, task-adaptive random features and admits a mean-field description through a McKean--Vlasov equation. We instantiate the method in linearized Transformer attention by learning positive random-feature maps in a first alignment phase, then freezing the kernel and training the remaining network parameters with cross-entropy. Experiments on synthetic classification and sentence-level benchmarks show that learned kernelized attention can improve accuracy, calibration, and robustness for several feature maps while preserving linear-attention inference complexity.

Reconstructing population dynamics is a central problem in the physical and data sciences. Often, the dynamics are modeled as a Wasserstein gradient flow (WGF): a curve of distributions driven by an energy functional. Though there are multiple mathematical characterizations of a WGF, the dominant algorithmic approach relies on the Jordan--Kinderlehrer--Otto (JKO) scheme. JKO-based methods are inflexible to time discretisation and require solving costly optimal transport problems. We take a residual approach, enforcing the continuity equations via a non-negative loss function whose minimum is the WGF. Combined with a data-fitting divergence, this gives a single global objective. This perspective unifies several existing methods and leads to a new particle-based method, stitching, that is simulation-free and robust to large gaps between observations. We demonstrate that the stitching method achieves state-of-the-art performance across trajectory inference benchmarks. For code see github.com/BasisResearch/wasserstein-residuals.

This study introduces a particle-based computational framework to investigate the scalability of morality and the systemic decoupling of formal law from decentralized social ethics in expanding populations. While micro-societies reinforce ethical conduct through local reciprocity, macroscale systems introduce anonymity that strains cognitive memory limitations. We model individual agents as discrete particles with finite memory capacities ($L$) and dynamically evolving, stochastic choice profiles ($μ$) regulated by non-linear social pressure switches. Monte Carlo ensemble simulations demonstrate a distinct, non-linear phase transition as the population scales ($N \to \infty$). When the population metric outpaces memory capacity ($N \gg L$), the local re-encounter probability drops as $\mathcal{O}(L/N)$. This structural dilution neutralizes decentralized peer-to-peer accountability, causing global behavioral norms to decouple from moral baselines and drift toward a minimalist legal floor. Furthermore, cyclic scale experiments expose a prominent, path-dependent hysteresis loop, mathematically formalizing the non-Markovian inertia and irreversible nature of moral decay in self-organizing social systems.

Fish achieve efficient swimming across varied speeds through active modulation of their body flexibility. To explore the effects of tunable stiffness on swimming performance, we present a bio-inspired freely swimming fish robot with a rapidly tunable particle-jamming body. This design enables rapid stiffness adjustments with negligible changes in shape or volume, achieving a 54% variation in flexural rigidity across vacuum pressures of 0 to -40 kPa. We visualize the midline of the oscillating body under both low- and high-stiffness conditions, and the comparison confirms that the body curvature varies with stiffness. We further experimentally evaluate the tunable stiffness body's effects on swimming performance using velocity and cost of transport (CoT) measurements obtained via a motion tracking system. Results show that active stiffness tuning is essential for sustaining efficient and high-speed swimming across beating frequencies of 1-3 Hz. At low frequencies (1-1.5 Hz), a softer body (0 kPa) maximizes velocity and minimizes CoT, whereas at high frequencies (2.5-3 Hz), a stiffer body (-40 kPa) delivers superior velocity and reduced transport cost. These findings highlight stiffness modulation as a key strategy for adaptive and efficient propulsion in bio-inspired robotic swimmers.

Physics-informed neural particle flow (PINPF) learns a deterministic transport field that moves particles from a prior distribution toward a Bayesian posterior while enforcing the governing probability-evolution equation. However, the standard PINPF velocity model processes particles independently and therefore does not explicitly condition its transport decisions on the empirical particle population. This paper introduces population-aware PINPF (PA-PINPF), which augments each particle update with a permutation-invariant Deep Sets representation of the full particle set. We investigate two population encoders. PA-PINPF-State summarizes the particle states, whereas PA-PINPF-Feature summarizes the complete local physics-informed feature vectors, including particle position, pseudo-time, measurement information, likelihood values, and score information. The latter allows the population context to represent not only particle-cloud geometry, but also the population-level Bayesian transport geometry. The methods retain the original unsupervised physics-informed residual objective and require no ground-truth posterior samples during training. Experiments on range-measurement tasks and nonlinear time-difference-of-arrival posterior transport demonstrate that both population-aware variants improve over particle-wise PINPF, while feature-population encoding provides the strongest performance. These results show that population-level physics features provide useful global information for learned Bayesian particle transport.

Autonomous obstacle removal from the ground is an important earthwork task, but this is difficult to automate because an excavator must adapt its excavation trajectories over repeated cycles as soil-obstacle conditions change. Learning such state-dependent behavior requires a training environment that reproduces accumulated soil-obstacle interactions, including contact states, terrain deformation, and obstacle visibility. Accordingly, particle-based simulation is suitable for the relevant policy learning. However, particle simulation is computationally expensive, and repeated excavation cycles further increase the learning cost. We observe that the burial condition of an obstacle governs both task difficulty and simulation cost: deeper burial makes obstacle removal harder while also requiring more particles for accurate simulation. This observation motivates a burial-conditioned curriculum learning strategy. We propose a time-efficient sim-to-real policy learning framework in which the policy observes terrain and obstacle information from RGB-D measurements and then outputs a parameterized excavation trajectory; in this process, the simulator reproduces in a real-world excavator the same observation-action interface it uses under controllable burial conditions. The curriculum begins with shallow burial conditions and progressively increases burial depth while adjusting particle count, thus simultaneously controlling task difficulty and simulation cost. Experiments show that the proposed framework successfully learns an effective obstacle-removal policy, whereas baseline methods fail even after a full week of training. The proposed curriculum achieves effective performance within three days and achieves successful transfer to a real 12-ton excavator operating on open ground with various steel obstacles, thus demonstrating robust obstacle removal.

In science and engineering, Lagrangian simulation methods such as Smooth Particle Hydrodynamics (SPH) or Material Point Method (MPM) are often employed to study the behavior of dynamic systems. However, these methods can be prohibitively computationally expensive, particularly when simulating multi-scale spatial or temporal phenomena, e.g., void growth and coalescence within macro-scale geometries, structural failure of spacecraft components resulting from hypervelocity impact of space debris particles, etc. In contrast to graph-based methods, where the state of the system is understood as a discrete set of particles, we propose a learning framework for scalable representation and dynamics modeling of massive particle systems by treating the system state as a function and its evolution as a trajectory in Hilbert space. Rather than representing the state as a discrete set of particles or embedding it in a nonlinear latent manifold, we approximate the state space with a linear subspace spanned by learned neural basis functions. This parameterization enables direct projection to obtain latent coefficients and explicit access to the basis functions, avoiding optimization over a nonlinear latent space. The resulting representation admits a natural interpretation: latent variables correspond to coefficients in Hilbert space, and basis functions correspond to spatial modes, analogous to Proper Orthogonal Decomposition. The framework thus unifies classical projection-based reduced-order modeling with modern deep learning, while remaining invariant to the number of discretization points. Experiments on large-scale SPH simulations with over one million particles, including dynamic events with extreme deformation and fragmentation, demonstrate that the proposed method accurately reconstructs and predicts dynamics, achieving an R$^2$ score above $0.99$ with as few as $32$ basis functions.

Hydrodynamic models of stochastic particle systems represented by coarse-grained stochastic partial differential equations (SPDE), such as the regularized Dean-Kawasaki (DK) equation, do not accurately capture the short-time system dynamics that is dominated by non-Markovian effects, and low particle density regimes where the distributions are highly non-Gaussian. We develop a generative flow matching method that directly models the probability distribution of fluxes from particle simulations that explicitly incorporates non-Markovian and non-Gaussian effects. As a demonstration, we use this method to simulate the Kramers first passage time problem for a system of non-interacting Brownian particles. We show the model accurately captures the short-time behavior and provides better predictions of the statistical moments of the number density when compared against the solution of the Markovian baseline, regularized DK equation.

Molecular dynamics (MD) is a key tool for simulating the dynamical behavior of atomic systems. However, MD is inherently serial, which makes it difficult to increase single-system throughput with concurrent compute. To address this, we introduce Langevin Speculative Dynamics (LSD), a distributed and model-agnostic speculative sampler for accelerating MD without adding relative error. Inspired by speculative methods in language and diffusion modeling, LSD uses a draft model to propose fast simulation steps and verifies them in parallel with a slower target model, applying a transport map from the draft to the target distribution. We extend speculative sampling to second-order Langevin dynamics, derive the achievable speedup as a function of physical parameters, show that LSD generalizes across different systems and draft-target combinations with a 3-9x speedup, and confirm theoretically and empirically that LSD samples trajectories from its target model distribution.

To study the ability to infer physical dynamics from videos and extrapolate them forward in time, we assemble a dataset of 2D Material Point Method (MPM) physical simulations covering rich physical phenomena such as deformable objects, fluids, kinetic objects, and emitters. We study code generation and video diffusion approaches on this dataset, identifying their strengths and weaknesses by varying the amount of physically relevant side information. The code generation model, beyond giving a working demonstration of automatic synthesis of MPM simulations, reveals that such an approach struggles with inferring physical parameters from visual input, but relative to video diffusion, produces physically and temporally stable extrapolations forward in time, while the video diffusion model more strongly identifies geometric properties from visual input but produces physically implausible extrapolations.

We study minimal attention-only transformers under all-token corruption and show they admit a two-stage empirical Bayes interpretation. A single attention step computes a kernel-weighted posterior mean with respect to the empirical distribution defined by the context. Depth refines this distribution through particle dynamics (Stage 1), while a long-range skip-connection carries the noisy input as a query for posterior inference (Stage 2), revealing distinct statistical roles for depth and attention residuals. The framework isolates a minimal setting in which the context itself induces a depth-dependent energy landscape governing in-context inference. We show that effective denoising can emerge without an explicit noise schedule: a fixed kernel bandwidth and finite integration horizon suffice, yielding a principled depth-noise relationship. We further establish a posterior-mean recovery guarantee for a class of well-behaved priors, where the empirical estimator converges to the Bayes-optimal predictor under asymptotic conditions. Connecting these dynamics to reverse-diffusion limits, our results provide a statistical interpretation of attention as in-context inference via sample-based posterior estimation, without explicit density modeling.

Neural surrogates promise large speedups over classical solvers for physical dynamics but fail silently at sharp dynamical events such as shocks, fronts, and contact. We present hybrid neural world models for physical dynamics: a recipe for training and deploying multi-horizon surrogates in physical state space, where a single network with continuous horizon conditioning is trained with direct supervision against textbook reference solvers to predict any future state at horizon T in one forward pass. Although no part of the training data, loss function, or architecture supervises discontinuity location, the trained surrogate encodes it implicitly, recoverable from its forward passes alone as a per-trajectory error map that concentrates on shocks, fronts, and contacts, and stays small elsewhere. The map is competitive with or better than standard label-free baselines including deep ensembles, learned error heads, gradient-magnitude indicators, and locally-adaptive conformal prediction, while using only a single trained network and requiring no calibration set or governing-equation knowledge. The recipe supports two operating points. Mode 1 runs the surrogate alone for maximum throughput, with same-hardware CPU speedups of 26x to 72x against textbook solvers on the PDE environments. Mode 2 uses the error map to gate a reference-solver fallback, deferring uncertain trajectories and roughly halving the surrogate's residual error at the default operating point. The recipe applies without modification across reaction-diffusion, compressible Euler, and rigid-body collision dynamics.

Sampling-based motion planners offer a practical and scalable approach to kinodynamic motion planning, notably for high-dimensional, underactuated, or non-holonomic systems. However, these planners are typically used offline, requiring execution to begin only after the trajectory has been computed. In addition, the planned trajectory may not be accurately tracked in the presence of motion uncertainty, leading to deviations from the nominal solution. In this work, these limitations were addressed within a unified framework, \method, an asymptotically-optimal meta-planner framework that improves both path quality and tracking performance during execution. In addition to the main execution thread, this framework comprises a replanning method that continuously explores the state space and refines the trajectory during execution, and an optimization process that refines future control inputs to reduce tracking error. Together, these components enable \method to leverage asymptotically optimal planning online while improving execution accuracy under uncertainty. The proposed approach is evaluated in both simulation and real-world environments across multiple systems, demonstrating consistent improvements in trajectory quality, tracking accuracy, and overall performance compared with baseline methods.

Learned physics simulators are often evaluated by one-step or short-horizon prediction error, but these metrics can miss failures in temporal composition and long-horizon rollout. For autonomous, state-complete systems, exact solution maps satisfy a semigroup law: direct evolution over $s+t$ should agree with evolution over $s$ followed by $t$. We propose normalized semigroup error as a post hoc, model-agnostic diagnostic comparing these direct and composed learned predictions. On one-dimensional heat and Burgers dynamics with time-conditioned ConvNet and FNO baselines, semigroup error is positively associated with rollout degradation, with trajectory-level Spearman correlation $ρ= 0.635$ and $95$ CI $[0.621, 0.649]$. Semigroup regularization has mixed effects, supporting semigroup consistency primarily as an evaluation diagnostic rather than a universally beneficial training objective.

Data-driven learning approaches for physics simulation, sometimes referred to as world models, have emerged as promising alternatives to traditional physics simulators due to their differentiable nature. Prior work has demonstrated impressive results in predicting the motions of rigid and non-rigid objects in complex scenes involving multiple interacting bodies. However, these models are typically trained in simulated environments because obtaining perfect state information such as complete scene point clouds and point correspondences over time is challenging in real-world settings. This reliance on synthetic data can limit their applicability when the sim-to-real gap is large. In this work, we aim to overcome these limitations by introducing a novel framework for training neural object dynamics models directly from unlabeled real-world videos. Specifically, we propose to learn a particle-based dynamics model compatible with a Gaussian splatting framework, which operates on dense particles derived from Gaussians (i.e., particles with scales and rotations) and predicts their position and rotation changes over time. The model is trained via rendering supervision, enabling learning from real-world videos without requiring particle-level labeled states. Our model operates directly on dense Gaussians without relying on heuristic subsampling anchor points. To enable this study, we also present a real-world dataset consisting of about 500 videos capturing diverse object interactions.

Reconstructing flow fields from sparse measurements is a fundamental problem in fluid mechanics with broad implications for modeling, control, and design. In this work, we propose a novel operator learning framework that leverages the architecture of language models to perform flow reconstruction in a mesh-free manner. We reformulate flow field reconstruction as a sequence-to-sequence learning task, where sparse measurements are treated as context and unobserved locations as queries. Our model learns to reconstruct the full flow field from sparse inputs, effectively capturing spatial correlations and long-range dependencies. We evaluate the proposed approach on four benchmark datasets: (1) two-dimensional vortex street simulations, (2) daily average temperature data across the contiguous United States, (3) three-dimensional blood flow simulations based on dissipative particle dynamics, and (4) three-dimensional turbulent jet flow measurements obtained via particle tracking velocimetry. Across all cases, our method demonstrates competitive reconstruction accuracy, even with highly incomplete data (less than 10% observed), and achieves efficient performance. The results highlight the potential of language models as robust and scalable tools for scientific data reconstruction, and suggest a promising direction toward the development of foundation models for scientific and engineering applications.

Collective behavior in animals has long been modeled through self-propelled particle models, which reproduce striking group-level phenomena through abstract interaction forces. Yet these models are fundamentally descriptive: they leave open the question of how collective behavior is actually produced. Recent empirical work makes this gap concrete: locusts do not align with neighbors, sensory and cognitive mechanisms mediate interaction instead. A mechanistic model must therefore operate at the sensorimotor level, grounded in what individual organisms can actually perceive, estimate, and physically execute. We present such a model based on a modeling framework from robotics, extended here to collective motion. Each agent perceives neighbors through bearing and apparent-size cues within a limited field of view, maintains uncertain internal state estimates, and selects actions through gradient descent on a desired social distance -- without any prescribed interaction forces. This simple model produces diverse collective behaviors including polarized motion, milling, ring formations, and subgroup fragmentation. A global sensitivity analysis shows that behavioral transitions are governed by sensorimotor parameters corresponding to measurable biological quantities: field of view geometry, sensory noise, turning agility, and memory. Collective behavior can therefore be understood as the emergent outcome of interacting sensorimotor regularities, and differences across species as the emergent outcome of differences in embodiment and environment.

A unified simulator that can model diverse physical phenomena without solver-specific redesign is a long-standing goal across simulation science. We present a learning-based particle simulator built on a single transformer architecture to model cloth, elastic solds, Newtonian and non-Newtonian fluids, granular materials, and molecular dynamics. Our model follows a prediction-correction design on a shared Lagrangian particle representation. An explicit predictor first advances particles under the known external forces, producing an intermediate state that captures externally driven motion but not inter-particle interactions. A learned corrector then predicts the residual position and velocity updates through three stages: a particle tokenizer that encodes local particle-particle, particle-boundary, and topology-guided interactions; a super-token encoder that hierarchically merges particle tokens into a compact set of super tokens via alternating self-attention and token merging; and a super-token decoder that lifts these super tokens back to particle resolution through cross-attention to predict per-particle position and velocity corrections. Progressive token merging reduces the attention cost at successive encoder layers by halving the token count at each level, and the decoder communicates through the compact super-token set rather than full particle-to-particle attention. Across the six dynamics categories, the same architecture generalizes to unseen materials, boundary configurations, initial conditions, and external forces. We further demonstrate downstream interactive control, inverse design, and learning from real-world manipulation data, reducing the need for per-phenomenon solver engineering.

For autoregressive modeling of chaotic dynamical systems over long time horizons, the stability of both training and inference is a major challenge in building scientific foundation models. We present a hybrid technique in which an autoregressive transformer is embedded within a novel shooting-based mixed finite element scheme, exposing topological structure that enables provable stability. For forward problems, we prove preservation of discrete energies, while for training we prove uniform bounds on gradients, provably avoiding the exploding gradient problem. Combined with a vision transformer, this yields latent tokens admitting structure-preserving dynamics. We outperform modern foundation models with a $65\times$ reduction in model parameters and long-horizon forecasting of chaotic systems. A "mini-foundation" model of a fusion component shows that 12 simulations suffice to train a real-time surrogate, achieving a $9{,}000\times$ speedup over particle-in-cell simulation.

High-fidelity measurements of continuum physical fields are essential for scientific discovery and engineering design but remain challenging under sparse and constrained sensing. Conventional reconstruction methods typically rely on fixed sensor layouts, which cannot adapt to evolving physical states. We propose LASER, a unified, closed-loop framework that formulates active sensing as a Partially Observable Markov Decision Process (POMDP). At its core, LASER employs a continuum field latent world model that captures the underlying physical dynamics and provides intrinsic reward feedback. This enables a reinforcement learning policy to simulate ''what-if'' sensing scenarios within a latent imagination space. By conditioning sensor movements on predicted latent states, LASER navigates toward potentially high-information regions beyond current observations. Our experiments demonstrate that LASER consistently outperforms static and offline-optimized strategies, achieving high-fidelity reconstruction under sparsity across diverse continuum fields.

All-atom molecular dynamics (MD) simulations can predict polymer properties from molecular structure, yet their execution requires specialized expertise in force field selection, system construction, equilibration, and property extraction. We present PolyJarvis, a platform in which a planning agent produces a validated run plan that deterministic stage scripts execute through established simulation toolkits, Enhanced Monte Carlo (EMC) for system construction and LAMMPS for molecular dynamics, exposed as Model Context Protocol (MCP) servers, with a recovery agent consulted only on structured failures and within a fixed decision budget. Given a repeat-unit SMILES string and target properties, PolyJarvis constructs the amorphous cell, equilibrates it under a mechanized convergence gate, and computes target properties. Validation is conducted on seven amorphous homopolymers, each run as three replicates that share a protocol frozen per system and use independent random seeds, namely polyethylene (PE), atactic polystyrene (aPS), syndiotactic poly(vinyl chloride) (sPVC), poly(L-lactic acid) (PLLA), poly(ethylene glycol) (PEG), poly(ether ether ketone) (PEEK), and polysulfone (PSU). Against experimental references, 13 of 19 graded comparisons meet the acceptance criteria (density 5 of 7, glass transition 4 of 7, bulk modulus 4 of 5). The failures are concentrated in the PCFF systems: under-density of aPS and PEG, overestimated glass transitions of the stiff PLLA and PEEK backbones, and an overstiff PEG bulk modulus.

We study the mean-field Langevin descent-ascent (MFL-DA), a coupled optimization dynamics on the space of probability measures for entropically regularized two-player zero-sum games, together with its associated interacting particle system. For general nonconvex-nonconcave payoffs, Wang and Chizat (COLT 2024) asked whether the original single-timescale MFL-DA converges to the mixed Nash equilibrium and, if so, at what rate. We prove a local affirmative answer in Wasserstein space: if the initial datum is sufficiently close to the mixed Nash equilibrium, then the mean-field dynamics converges to it exponentially fast at a quantitative rate. We further show that the finite-$N$ particle system inherits this stability up to times exponential in $N$, with an $N$-independent exponential rate modulo a finite-particle error floor. Combined with the recent counterexample of Mourrat and Pillaud-Vivien for MFL-DA, which shows that global convergence cannot hold in general, our theorem completes the positive local counterpart of the Wang-Chizat question: the mixed Nash equilibrium has a robust basin of attraction, stable under both the mean-field flow and its finite-particle approximation.

We introduce Neural Particle Automata (NPA), a Lagrangian generalization of Neural Cellular Automata (NCA) from static lattices to dynamic particle systems. Unlike classical Eulerian NCA where cells are pinned to pixels or voxels, NPA model each cell as a particle with a continuous position and internal state, both updated by a shared, learnable neural rule. This particle-based formulation yields clear individuation of cells, allows heterogeneous dynamics, and concentrates computation only on regions where activity is present. At the same time, particle systems pose challenges: neighborhoods are dynamic, and a naive implementation of local interactions scale quadratically with the number of particles. We address these challenges by replacing grid-based neighborhood perception with differentiable Smoothed Particle Hydrodynamics (SPH) operators backed by memory-efficient, CUDA-accelerated kernels, enabling scalable end-to-end training. Across tasks including morphogenesis, point-cloud classification, and particle-based texture synthesis, we show that NPA retain key NCA behaviors such as robustness and self-regeneration, while enabling new behaviors specific to particle systems. Together, these results position NPA as a compact neural model for learning self-organizing particle dynamics.

Classical particle methods based on propagation of chaos (PoC) have been developed for solving mean-field stochastic differential equations and their associated nonlinear Fokker--Planck equations. However, direct PoC implementations are difficult to apply to high-dimensional problems because they require simulating and storing large numbers of interacting particles, often with high particle-particle interaction costs. Motivated by these limitations, we build on the recently proposed sequential propagation of chaos (SPoC) framework, which replaces the fully interacting particle system in PoC with a sequential interaction mechanism. Based on this structure, we present DeepSPoC, a neural particle method that embeds a neural density representation into the sequential particle dynamics. DeepSPoC simulates particles batch by batch, while the neural network represents the evolving empirical law and is substituted into the coefficients of the mean-field SDE, thereby replacing direct particle-particle interactions with particle-network interactions. In DeepSPoC, a recently developed normalizing flow model called KRnet is used to approximate the empirical measure of particles. Compared with direct particle implementations, DeepSPoC substantially reduces memory consumption and evaluates interaction terms more efficiently, thereby improving scalability for high-dimensional problems. We apply DeepSPoC to a wide range of mean-field equations and verify its effectiveness and computational advantages.