Daily Papers

The Beta Pictoris system is characterized by a dusty debris disk, in addition to the presence of two already known planets. This makes it a particularly interesting case for studying the formation and evolution of planetary systems at a stage where giant planets have already formed, most of the protoplanetary gas has dissipated, and terrestrial planets could emerge. Our goal here is to explore the possibility of additional planets orbiting beyond the outermost known one, beta Pic b. More specifically, we aim to assess whether additional planets in the system could explain the discrepancy between the predicted cutoff of the disk inner cavity at sim28 au with only two planets, and the observed one at sim50 au. We perform an exhaustive dynamical modeling of the debris disk and the carving of its inner edge, by introducing one or two additional planets beyond beta Pic b, coplanar with the disk. Guided by theoretical predictions for the parameter space - mass, semi-major axis, eccentricity - allowed for additional planets, we further carry out a set of N-body simulations, using the symplectic integrator RMVS3. Our simulations indicate that an additional planet with a low eccentricity of 0.05, a mass between 0.15 and 1 M_{Jup}, and a semi-major axis between 30 and 36 au, would be consistent with the observations of an inner debris disk edge at 50 au. We have also explored the hypotheses of a higher eccentricity and the presence of two additional lower mass planets instead of one, which could also account for these observations. While we have found that one or even two additional planets could explain the observed location of the disk inner edge, these hypothetical planets remain in most cases below the current observational limits of high contrast imaging. Future observational campaigns with improved sensitivity will help lowering these limits and perhaps detect that planet.

Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, several equivariant message passing neural networks (MPNNs) have been shown to outperform models built using other approaches in terms of accuracy. However, most MPNNs suffer from high computational cost and poor scalability. We propose that these limitations arise because MPNNs only pass two-body messages leading to a direct relationship between the number of layers and the expressivity of the network. In this work, we introduce MACE, a new equivariant MPNN model that uses higher body order messages. In particular, we show that using four-body messages reduces the required number of message passing iterations to just two, resulting in a fast and highly parallelizable model, reaching or exceeding state-of-the-art accuracy on the rMD17, 3BPA, and AcAc benchmark tasks. We also demonstrate that using higher order messages leads to an improved steepness of the learning curves.

Context. Low-mass bodies, such as comets, asteroids, planetesimals, and free-floating planets, are continuously injected into the intra-cluster environment after expulsion from their host planetary systems. These can be modeled as massless particles (MLPs, hereafter). The dynamics of large populations of MLPs, however, has yet received little attention in literature. Aims. We investigate the dynamical evolution of MLP populations in star clusters, and characterize their kinematics and ejection rates. Methods. We present NBODY6++GPU-MASSLESS, a modified version of the N-body simulation code NBODY6++GPU, that allows fast integration of star clusters that contain large numbers of massless particles (MLPs). NBODY6++GPU-MASSLESS contains routines specifically directed at the dynamical evolution of low-mass bodies, such as planets. Results. Unlike stars, MLPs do not participate in the mass segregation process. Instead, MLPs mostly follow the gravitational potential of the star cluster, which gradually decreases over time due to stellar ejections and stellar evolution. The dynamical evolution of MLPs is primarily affected by the evolution of the core of the star cluster. This is most apparent in the outer regions for clusters with higher initial densities. High escape rates of MLPs are observed before the core-collapse, after which escape rates remain stable. Denser star clusters undergo a more intense core collapse, but this does not impact the dynamical evolution of MLPs. The speeds of escaping stars are similar to those of escaping MLPs, when disregarding the high-velocity ejections of neutron stars during the first 50 Myr.

Humans can intuitively parallelise complex activities, but can a model learn this from observing a single person? Given one egocentric video, we introduce the N-Body Problem: how N individuals, can hypothetically perform the same set of tasks observed in this video. The goal is to maximise speed-up, but naive assignment of video segments to individuals often violates real-world constraints, leading to physically impossible scenarios like two people using the same object or occupying the same space. To address this, we formalise the N-Body Problem and propose a suite of metrics to evaluate both performance (speed-up, task coverage) and feasibility (spatial collisions, object conflicts and causal constraints). We then introduce a structured prompting strategy that guides a Vision-Language Model (VLM) to reason about the 3D environment, object usage, and temporal dependencies to produce a viable parallel execution. On 100 videos from EPIC-Kitchens and HD-EPIC, our method for N = 2 boosts action coverage by 45% over a baseline prompt for Gemini 2.5 Pro, while simultaneously slashing collision rates, object and causal conflicts by 55%, 45% and 55% respectively.

Based on the theory of homogeneous spaces we derive geometrically optimal edge attributes to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of message functions over point-pairs that should be treated equally. We define equivalence classes of point-pairs that are identical up to a transformation in the group and derive attributes that uniquely identify these classes. Weight sharing is then obtained by conditioning message functions on these attributes. As an application of the theory, we develop an efficient equivariant group convolutional network for processing 3D point clouds. The theory of homogeneous spaces tells us how to do group convolutions with feature maps over the homogeneous space of positions R^3, position and orientations R^3 {times} S^2, and the group SE(3) itself. Among these, R^3 {times} S^2 is an optimal choice due to the ability to represent directional information, which R^3 methods cannot, and it significantly enhances computational efficiency compared to indexing features on the full SE(3) group. We support this claim with state-of-the-art results -- in accuracy and speed -- on five different benchmarks in 2D and 3D, including interatomic potential energy prediction, trajectory forecasting in N-body systems, and generating molecules via equivariant diffusion models.

In this study, we propose a multi branched network approach to predict the dynamics of a physics attractor characterized by intricate and chaotic behavior. We introduce a unique neural network architecture comprised of Radial Basis Function (RBF) layers combined with an attention mechanism designed to effectively capture nonlinear inter-dependencies inherent in the attractor's temporal evolution. Our results demonstrate successful prediction of the attractor's trajectory across 100 predictions made using a real-world dataset of 36,700 time-series observations encompassing approximately 28 minutes of activity. To further illustrate the performance of our proposed technique, we provide comprehensive visualizations depicting the attractor's original and predicted behaviors alongside quantitative measures comparing observed versus estimated outcomes. Overall, this work showcases the potential of advanced machine learning algorithms in elucidating hidden structures in complex physical systems while offering practical applications in various domains requiring accurate short-term forecasting capabilities.

This study investigates the application of deep residual networks for predicting the dynamics of interacting three-dimensional rigid bodies. We present a framework combining a 3D physics simulator implemented in C++ with a deep learning model constructed using PyTorch. The simulator generates training data encompassing linear and angular motion, elastic collisions, fluid friction, gravitational effects, and damping. Our deep residual network, consisting of an input layer, multiple residual blocks, and an output layer, is designed to handle the complexities of 3D dynamics. We evaluate the network's performance using a datasetof 10,000 simulated scenarios, each involving 3-5 interacting rigid bodies. The model achieves a mean squared error of 0.015 for position predictions and 0.022 for orientation predictions, representing a 25% improvement over baseline methods. Our results demonstrate the network's ability to capture intricate physical interactions, with particular success in predicting elastic collisions and rotational dynamics. This work significantly contributes to physics-informed machine learning by showcasing the immense potential of deep residual networks in modeling complex 3D physical systems. We discuss our approach's limitations and propose future directions for improving generalization to more diverse object shapes and materials.

Reasoning system dynamics is one of the most important analytical approaches for many scientific studies. With the initial state of a system as input, the recent graph neural networks (GNNs)-based methods are capable of predicting the future state distant in time with high accuracy. Although these methods have diverse designs in modeling the coordinates and interacting forces of the system, we show that they actually share a common paradigm that learns the integration of the velocity over the interval between the initial and terminal coordinates. However, their integrand is constant w.r.t. time. Inspired by this observation, we propose a new approach to predict the integration based on several velocity estimations with Newton-Cotes formulas and prove its effectiveness theoretically. Extensive experiments on several benchmarks empirically demonstrate consistent and significant improvement compared with the state-of-the-art methods.

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems spanning fields such as astrophysics, climatology, and biochemistry. Each system is paired with precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across the collection. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

Demystifying the interactions among multiple agents from their past trajectories is fundamental to precise and interpretable trajectory prediction. However, previous works mainly consider static, pair-wise interactions with limited relational reasoning. To promote more comprehensive interaction modeling and relational reasoning, we propose DynGroupNet, a dynamic-group-aware network, which can i) model time-varying interactions in highly dynamic scenes; ii) capture both pair-wise and group-wise interactions; and iii) reason both interaction strength and category without direct supervision. Based on DynGroupNet, we further design a prediction system to forecast socially plausible trajectories with dynamic relational reasoning. The proposed prediction system leverages the Gaussian mixture model, multiple sampling and prediction refinement to promote prediction diversity, training stability and trajectory smoothness, respectively. Extensive experiments show that: 1)DynGroupNet can capture time-varying group behaviors, infer time-varying interaction category and interaction strength during trajectory prediction without any relation supervision on physical simulation datasets; 2)DynGroupNet outperforms the state-of-the-art trajectory prediction methods by a significant improvement of 22.6%/28.0%, 26.9%/34.9%, 5.1%/13.0% in ADE/FDE on the NBA, NFL Football and SDD datasets and achieve the state-of-the-art performance on the ETH-UCY dataset.

We propose a new method called the N-particle underdamped Langevin algorithm for optimizing a special class of non-linear functionals defined over the space of probability measures. Examples of problems with this formulation include training mean-field neural networks, maximum mean discrepancy minimization and kernel Stein discrepancy minimization. Our algorithm is based on a novel spacetime discretization of the mean-field underdamped Langevin dynamics, for which we provide a new, fast mixing guarantee. In addition, we demonstrate that our algorithm converges globally in total variation distance, bridging the theoretical gap between the dynamics and its practical implementation.

Dynamics prediction, which is the problem of predicting future states of scene objects based on current and prior states, is drawing increasing attention as an instance of learning physics. To solve this problem, Region Proposal Convolutional Interaction Network (RPCIN), a vision-based model, was proposed and achieved state-of-the-art performance in long-term prediction. RPCIN only takes raw images and simple object descriptions, such as the bounding box and segmentation mask of each object, as input. However, despite its success, the model's capability can be compromised under conditions of environment misalignment. In this paper, we investigate two challenging conditions for environment misalignment: Cross-Domain and Cross-Context by proposing four datasets that are designed for these challenges: SimB-Border, SimB-Split, BlenB-Border, and BlenB-Split. The datasets cover two domains and two contexts. Using RPCIN as a probe, experiments conducted on the combinations of the proposed datasets reveal potential weaknesses of the vision-based long-term dynamics prediction model. Furthermore, we propose a promising direction to mitigate the Cross-Domain challenge and provide concrete evidence supporting such a direction, which provides dramatic alleviation of the challenge on the proposed datasets.

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.

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.

Accurately anticipating how complex, diverse scenes will evolve requires models that represent uncertainty, simulate along extended interaction chains, and efficiently explore many plausible futures. Yet most existing approaches rely on dense video or latent-space prediction, expending substantial capacity on dense appearance rather than on the underlying sparse trajectories of points in the scene. This makes large-scale exploration of future hypotheses costly and limits performance when long-horizon, multi-modal motion is essential. We address this by formulating the prediction of open-set future scene dynamics as step-wise inference over sparse point trajectories. Our autoregressive diffusion model advances these trajectories through short, locally predictable transitions, explicitly modeling the growth of uncertainty over time. This dynamics-centric representation enables fast rollout of thousands of diverse futures from a single image, optionally guided by initial constraints on motion, while maintaining physical plausibility and long-range coherence. We further introduce OWM, a benchmark for open-set motion prediction based on diverse in-the-wild videos, to evaluate accuracy and variability of predicted trajectory distributions under real-world uncertainty. Our method matches or surpasses dense simulators in predictive accuracy while achieving orders-of-magnitude higher sampling speed, making open-set future prediction both scalable and practical. Project page: http://compvis.github.io/myriad.

Causal discovery for dynamical systems poses a major challenge in fields where active interventions are infeasible. Most methods used to investigate these systems and their associated benchmarks are tailored to deterministic, low-dimensional and weakly nonlinear time-series data. To address these limitations, we present CausalDynamics, a large-scale benchmark and extensible data generation framework to advance the structural discovery of dynamical causal models. Our benchmark consists of true causal graphs derived from thousands of coupled ordinary and stochastic differential equations as well as two idealized climate models. We perform a comprehensive evaluation of state-of-the-art causal discovery algorithms for graph reconstruction on systems with noisy, confounded, and lagged dynamics. CausalDynamics consists of a plug-and-play, build-your-own coupling workflow that enables the construction of a hierarchy of physical systems. We anticipate that our framework will facilitate the development of robust causal discovery algorithms that are broadly applicable across domains while addressing their unique challenges. We provide a user-friendly implementation and documentation on https://kausable.github.io/CausalDynamics.

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.

The collisionless Boltzmann equation (CBE) is a fundamental equation that governs the dynamics of a broad range of astrophysical systems from space plasma to star clusters and galaxies. It is computationally expensive to integrate the CBE directly in a multi-dimensional phase space, and thus the applications to realistic astrophysical problems have been limited so far. Recently, Todorova & Steijl (2020) proposed an efficient quantum algorithm to solve the CBE with significantly reduced computational complexity. We extend the algorithm to perform quantum simulations of self-gravitating systems, incorporating the method to calculate gravity with the major Fourier modes of the density distribution extracted from the solution-encoding quantum state. Our method improves the dependency of time and space complexities on Nv , the number of grid points in each velocity coordinate, compared to the classical simulation methods. We then conduct some numerical demonstrations of our method. We first run a 1+1 dimensional test calculation of free streaming motion on 64*64 grids using 13 simulated qubits and validate our method. We then perform simulations of Jeans collapse, and compare the result with analytic and linear theory calculations. It will thus allow us to perform large-scale CBE simulations on future quantum computers.

We introduce the Continuum Physical Dataset (ContPhy), a novel benchmark for assessing machine physical commonsense. ContPhy complements existing physical reasoning benchmarks by encompassing the inference of diverse physical properties, such as mass and density, across various scenarios and predicting corresponding dynamics. We evaluated a range of AI models and found that they still struggle to achieve satisfactory performance on ContPhy, which shows that the current AI models still lack physical commonsense for the continuum, especially soft-bodies, and illustrates the value of the proposed dataset. We also introduce an oracle model (ContPRO) that marries the particle-based physical dynamic models with the recent large language models, which enjoy the advantages of both models, precise dynamic predictions, and interpretable reasoning. ContPhy aims to spur progress in perception and reasoning within diverse physical settings, narrowing the divide between human and machine intelligence in understanding the physical world. Project page: https://physical-reasoning-project.github.io.

The peculiar velocities of biased tracers of the cosmic density field contain important information about the growth of large scale structure and generate anisotropy in the observed clustering of galaxies. Using N-body data, we show that velocity expansions for halo redshift-space power spectra are converged at the percent-level at perturbative scales for most line-of-sight angles mu when the first three pairwise velocity moments are included, and that the third moment is well-approximated by a counterterm-like contribution. We compute these pairwise-velocity statistics in Fourier space using both Eulerian and Lagrangian one-loop perturbation theory using a cubic bias scheme and a complete set of counterterms and stochastic contributions. We compare the models and show that our models fit both real-space velocity statistics and redshift-space power spectra for both halos and a mock sample of galaxies at sub-percent level on perturbative scales using consistent sets of parameters, making them appealing choices for the upcoming era of spectroscopic, peculiar-velocity and kSZ surveys.

The task of collaborative human pose forecasting stands for predicting the future poses of multiple interacting people, given those in previous frames. Predicting two people in interaction, instead of each separately, promises better performance, due to their body-body motion correlations. But the task has remained so far primarily unexplored. In this paper, we review the progress in human pose forecasting and provide an in-depth assessment of the single-person practices that perform best for 2-body collaborative motion forecasting. Our study confirms the positive impact of frequency input representations, space-time separable and fully-learnable interaction adjacencies for the encoding GCN and FC decoding. Other single-person practices do not transfer to 2-body, so the proposed best ones do not include hierarchical body modeling or attention-based interaction encoding. We further contribute a novel initialization procedure for the 2-body spatial interaction parameters of the encoder, which benefits performance and stability. Altogether, our proposed 2-body pose forecasting best practices yield a performance improvement of 21.9% over the state-of-the-art on the most recent ExPI dataset, whereby the novel initialization accounts for 3.5%. See our project page at https://www.pinlab.org/bestpractices2body

In this paper, we address the problem of human trajectory forecasting, which aims to predict the inherently multi-modal future movements of humans based on their past trajectories and other contextual cues. We propose a novel motion prediction conditional flow matching model, termed MoFlow, to predict K-shot future trajectories for all agents in a given scene. We design a novel flow matching loss function that not only ensures at least one of the K sets of future trajectories is accurate but also encourages all K sets of future trajectories to be diverse and plausible. Furthermore, by leveraging the implicit maximum likelihood estimation (IMLE), we propose a novel distillation method for flow models that only requires samples from the teacher model. Extensive experiments on the real-world datasets, including SportVU NBA games, ETH-UCY, and SDD, demonstrate that both our teacher flow model and the IMLE-distilled student model achieve state-of-the-art performance. These models can generate diverse trajectories that are physically and socially plausible. Moreover, our one-step student model is 100 times faster than the teacher flow model during sampling. The code, model, and data are available at our project page: https://moflow-imle.github.io

Modeling the dynamics of deformable objects is challenging due to their diverse physical properties and the difficulty of estimating states from limited visual information. We address these challenges with a neural dynamics framework that combines object particles and spatial grids in a hybrid representation. Our particle-grid model captures global shape and motion information while predicting dense particle movements, enabling the modeling of objects with varied shapes and materials. Particles represent object shapes, while the spatial grid discretizes the 3D space to ensure spatial continuity and enhance learning efficiency. Coupled with Gaussian Splattings for visual rendering, our framework achieves a fully learning-based digital twin of deformable objects and generates 3D action-conditioned videos. Through experiments, we demonstrate that our model learns the dynamics of diverse objects -- such as ropes, cloths, stuffed animals, and paper bags -- from sparse-view RGB-D recordings of robot-object interactions, while also generalizing at the category level to unseen instances. Our approach outperforms state-of-the-art learning-based and physics-based simulators, particularly in scenarios with limited camera views. Furthermore, we showcase the utility of our learned models in model-based planning, enabling goal-conditioned object manipulation across a range of tasks. The project page is available at https://kywind.github.io/pgnd .

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.

Dynamic objects in our physical 4D (3D + time) world are constantly evolving, deforming, and interacting with other objects, leading to diverse 4D scene dynamics. In this paper, we present a universal generative pipeline, CHORD, for CHOReographing Dynamic objects and scenes and synthesizing this type of phenomena. Traditional rule-based graphics pipelines to create these dynamics are based on category-specific heuristics, yet are labor-intensive and not scalable. Recent learning-based methods typically demand large-scale datasets, which may not cover all object categories in interest. Our approach instead inherits the universality from the video generative models by proposing a distillation-based pipeline to extract the rich Lagrangian motion information hidden in the Eulerian representations of 2D videos. Our method is universal, versatile, and category-agnostic. We demonstrate its effectiveness by conducting experiments to generate a diverse range of multi-body 4D dynamics, show its advantage compared to existing methods, and demonstrate its applicability in generating robotics manipulation policies. Project page: https://yanzhelyu.github.io/chord

This paper proposes a novel problem: vision-based perception to learn and predict the collective dynamics of multi-agent systems, specifically focusing on interaction strength and convergence time. Multi-agent systems are defined as collections of more than ten interacting agents that exhibit complex group behaviors. Unlike prior studies that assume knowledge of agent positions, we focus on deep learning models to directly predict collective dynamics from visual data, captured as frames or events. Due to the lack of relevant datasets, we create a simulated dataset using a state-of-the-art flocking simulator, coupled with a vision-to-event conversion framework. We empirically demonstrate the effectiveness of event-based representation over traditional frame-based methods in predicting these collective behaviors. Based on our analysis, we present event-based vision for Multi-Agent dynamic Prediction (evMAP), a deep learning architecture designed for real-time, accurate understanding of interaction strength and collective behavior emergence in multi-agent systems.

Recently, many mesh-based graph neural network (GNN) models have been proposed for modeling complex high-dimensional physical systems. Remarkable achievements have been made in significantly reducing the solving time compared to traditional numerical solvers. These methods are typically designed to i) reduce the computational cost in solving physical dynamics and/or ii) propose techniques to enhance the solution accuracy in fluid and rigid body dynamics. However, it remains under-explored whether they are effective in addressing the challenges of flexible body dynamics, where instantaneous collisions occur within a very short timeframe. In this paper, we present Hierarchical Contact Mesh Transformer (HCMT), which uses hierarchical mesh structures and can learn long-range dependencies (occurred by collisions) among spatially distant positions of a body -- two close positions in a higher-level mesh correspond to two distant positions in a lower-level mesh. HCMT enables long-range interactions, and the hierarchical mesh structure quickly propagates collision effects to faraway positions. To this end, it consists of a contact mesh Transformer and a hierarchical mesh Transformer (CMT and HMT, respectively). Lastly, we propose a flexible body dynamics dataset, consisting of trajectories that reflect experimental settings frequently used in the display industry for product designs. We also compare the performance of several baselines using well-known benchmark datasets. Our results show that HCMT provides significant performance improvements over existing methods. Our code is available at https://github.com/yuyudeep/hcmt.

Capturing high-dimensional social interactions and feasible futures is essential for predicting trajectories. To address this complex nature, several attempts have been devoted to reducing the dimensionality of the output variables via parametric curve fitting such as the B\'ezier curve and B-spline function. However, these functions, which originate in computer graphics fields, are not suitable to account for socially acceptable human dynamics. In this paper, we present EigenTrajectory (ET), a trajectory prediction approach that uses a novel trajectory descriptor to form a compact space, known here as ET space, in place of Euclidean space, for representing pedestrian movements. We first reduce the complexity of the trajectory descriptor via a low-rank approximation. We transform the pedestrians' history paths into our ET space represented by spatio-temporal principle components, and feed them into off-the-shelf trajectory forecasting models. The inputs and outputs of the models as well as social interactions are all gathered and aggregated in the corresponding ET space. Lastly, we propose a trajectory anchor-based refinement method to cover all possible futures in the proposed ET space. Extensive experiments demonstrate that our EigenTrajectory predictor can significantly improve both the prediction accuracy and reliability of existing trajectory forecasting models on public benchmarks, indicating that the proposed descriptor is suited to represent pedestrian behaviors. Code is publicly available at https://github.com/inhwanbae/EigenTrajectory .

Foundation models have transformed machine learning for language and vision, but achieving comparable impact in physical simulation remains a challenge. Data heterogeneity and unstable long-term dynamics inhibit learning from sufficiently diverse dynamics, while varying resolutions and dimensionalities challenge efficient training on modern hardware. Through empirical and theoretical analysis, we incorporate new approaches to mitigate these obstacles, including a harmonic-analysis-based stabilization method, load-balanced distributed 2D and 3D training strategies, and compute-adaptive tokenization. Using these tools, we develop Walrus, a transformer-based foundation model developed primarily for fluid-like continuum dynamics. Walrus is pretrained on nineteen diverse scenarios spanning astrophysics, geoscience, rheology, plasma physics, acoustics, and classical fluids. Experiments show that Walrus outperforms prior foundation models on both short and long term prediction horizons on downstream tasks and across the breadth of pretraining data, while ablation studies confirm the value of our contributions to forecast stability, training throughput, and transfer performance over conventional approaches. Code and weights are released for community use.

Scientific machine learning and the advent of the Physics-Informed Neural Network (PINN) show considerable potential in their capacity to identify solutions to complex differential equations. Over the past two years, much work has gone into the development of PINNs capable of solving the gravity field modeling problem -- i.e.\ learning a differentiable form of the gravitational potential from position and acceleration estimates. While the past PINN gravity models (PINN-GMs) have demonstrated advantages in model compactness, robustness to noise, and sample efficiency; there remain key modeling challenges which this paper aims to address. Specifically, this paper introduces the third generation of the Physics-Informed Neural Network Gravity Model (PINN-GM-III) which solves the problems of extrapolation error, bias towards low-altitude samples, numerical instability at high-altitudes, and compliant boundary conditions through numerous modifications to the model's design. The PINN-GM-III is tested by modeling a known heterogeneous density asteroid, and its performance is evaluated using seven core metrics which showcases its strengths against its predecessors and other analytic and numerical gravity models.

Learning to predict agent motions with relationship reasoning is important for many applications. In motion prediction tasks, maintaining motion equivariance under Euclidean geometric transformations and invariance of agent interaction is a critical and fundamental principle. However, such equivariance and invariance properties are overlooked by most existing methods. To fill this gap, we propose EqMotion, an efficient equivariant motion prediction model with invariant interaction reasoning. To achieve motion equivariance, we propose an equivariant geometric feature learning module to learn a Euclidean transformable feature through dedicated designs of equivariant operations. To reason agent's interactions, we propose an invariant interaction reasoning module to achieve a more stable interaction modeling. To further promote more comprehensive motion features, we propose an invariant pattern feature learning module to learn an invariant pattern feature, which cooperates with the equivariant geometric feature to enhance network expressiveness. We conduct experiments for the proposed model on four distinct scenarios: particle dynamics, molecule dynamics, human skeleton motion prediction and pedestrian trajectory prediction. Experimental results show that our method is not only generally applicable, but also achieves state-of-the-art prediction performances on all the four tasks, improving by 24.0/30.1/8.6/9.2%. Code is available at https://github.com/MediaBrain-SJTU/EqMotion.

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.

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.

Multi-modal trajectory forecasting methods commonly evaluate using single-agent metrics (marginal metrics), such as minimum Average Displacement Error (ADE) and Final Displacement Error (FDE), which fail to capture joint performance of multiple interacting agents. Only focusing on marginal metrics can lead to unnatural predictions, such as colliding trajectories or diverging trajectories for people who are clearly walking together as a group. Consequently, methods optimized for marginal metrics lead to overly-optimistic estimations of performance, which is detrimental to progress in trajectory forecasting research. In response to the limitations of marginal metrics, we present the first comprehensive evaluation of state-of-the-art (SOTA) trajectory forecasting methods with respect to multi-agent metrics (joint metrics): JADE, JFDE, and collision rate. We demonstrate the importance of joint metrics as opposed to marginal metrics with quantitative evidence and qualitative examples drawn from the ETH / UCY and Stanford Drone datasets. We introduce a new loss function incorporating joint metrics that, when applied to a SOTA trajectory forecasting method, achieves a 7% improvement in JADE / JFDE on the ETH / UCY datasets with respect to the previous SOTA. Our results also indicate that optimizing for joint metrics naturally leads to an improvement in interaction modeling, as evidenced by a 16% decrease in mean collision rate on the ETH / UCY datasets with respect to the previous SOTA.

Accurate prediction of climate in the subseasonal-to-seasonal scale is crucial for disaster readiness, reduced economic risk, and improved policy-making amidst climate change. Yet, S2S prediction remains challenging due to the chaotic nature of the system. At present, existing benchmarks for weather and climate applications, tend to (1) have shorter forecasting range of up-to 14 days, (2) do not include a wide range of operational baseline forecasts, and (3) lack physics-based constraints for explainability. Thus, we propose ChaosBench, a large-scale, multi-channel, physics-based benchmark for S2S prediction. ChaosBench has over 460K frames of real-world observations and simulations, each with 60 variable-channels and spanning for up-to 45 years. We also propose several physics-based, in addition to vision-based metrics, that enables for a more physically-consistent model. Furthermore, we include a diverse set of physics-based forecasts from 4 national weather agencies as baselines to our data-driven counterpart. We establish two tasks that vary in complexity: full and sparse dynamics prediction. Our benchmark is one of the first to perform large-scale evaluation on existing models including PanguWeather, FourCastNetV2, GraphCast, and ClimaX, and finds methods originally developed for weather-scale applications fails on S2S task. We release our benchmark code and datasets at https://leap-stc.github.io/ChaosBench.

Accurately predicting the future fluid is important to extensive areas, such as meteorology, oceanology and aerodynamics. However, since the fluid is usually observed from an Eulerian perspective, its active and intricate dynamics are seriously obscured and confounded in static grids, bringing horny challenges to the prediction. This paper introduces a new Lagrangian-guided paradigm to tackle the tanglesome fluid dynamics. Instead of solely predicting the future based on Eulerian observations, we propose the Eulerian-Lagrangian Dual Recurrent Network (EuLagNet), which captures multiscale fluid dynamics by tracking movements of adaptively sampled key particles on multiple scales and integrating dynamics information over time. Concretely, a EuLag Block is presented to communicate the learned Eulerian and Lagrangian features at each moment and scale, where the motion of tracked particles is inferred from Eulerian observations and their accumulated dynamics information is incorporated into Eulerian fields to guide future prediction. Tracking key particles not only provides a clear and interpretable clue for fluid dynamics but also makes our model free from modeling complex correlations among massive grids for better efficiency. Experimentally, EuLagNet excels in three challenging fluid prediction tasks, covering both 2D and 3D, simulated and real-world fluids.

Molecular dynamics (MD) simulations play a crucial role in scientific research. Yet their computational cost often limits the timescales and system sizes that can be explored. Most data-driven efforts have been focused on reducing the computational cost of accurate interatomic forces required for solving the equations of motion. Despite their success, however, these machine learning interatomic potentials (MLIPs) are still bound to small time-steps. In this work, we introduce TrajCast, a transferable and data-efficient framework based on autoregressive equivariant message passing networks that directly updates atomic positions and velocities lifting the constraints imposed by traditional numerical integration. We benchmark our framework across various systems, including a small molecule, crystalline material, and bulk liquid, demonstrating excellent agreement with reference MD simulations for structural, dynamical, and energetic properties. Depending on the system, TrajCast allows for forecast intervals up to 30times larger than traditional MD time-steps, generating over 15 ns of trajectory data per day for a solid with more than 4,000 atoms. By enabling efficient large-scale simulations over extended timescales, TrajCast can accelerate materials discovery and explore physical phenomena beyond the reach of traditional simulations and experiments. An open-source implementation of TrajCast is accessible under https://github.com/IBM/trajcast.

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.

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training. This work presents a new dataset and benchmark called nabla^2DFT that is based on the nablaDFT. It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models. The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object. All calculations were performed at the DFT level (omegaB97X-D/def2-SVP) for each conformation. Moreover, nabla^2DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.

Recent works exploring deep learning application to dynamical systems modeling have demonstrated that embedding physical priors into neural networks can yield more effective, physically-realistic, and data-efficient models. However, in the absence of complete prior knowledge of a dynamical system's physical characteristics, determining the optimal structure and optimization strategy for these models can be difficult. In this work, we explore methods for discovering neural state space dynamics models for system identification. Starting with a design space of block-oriented state space models and structured linear maps with strong physical priors, we encode these components into a model genome alongside network structure, penalty constraints, and optimization hyperparameters. Demonstrating the overall utility of the design space, we employ an asynchronous genetic search algorithm that alternates between model selection and optimization and obtains accurate physically consistent models of three physical systems: an aerodynamics body, a continuous stirred tank reactor, and a two tank interacting system.

Long-term forecasting of chaotic systems from short-term observations remains a fundamental and underexplored challenge due to the intrinsic sensitivity to initial conditions and the complex geometry of strange attractors. Existing approaches often rely on long-term training data or focus on short-term sequence correlations, struggling to maintain predictive stability and dynamical coherence over extended horizons. We propose PhyxMamba, a novel framework that integrates a Mamba-based state-space model with physics-informed principles to capture the underlying dynamics of chaotic systems. By reconstructing the attractor manifold from brief observations using time-delay embeddings, PhyxMamba extracts global dynamical features essential for accurate forecasting. Our generative training scheme enables Mamba to replicate the physical process, augmented by multi-token prediction and attractor geometry regularization for physical constraints, enhancing prediction accuracy and preserving key statistical invariants. Extensive evaluations on diverse simulated and real-world chaotic systems demonstrate that PhyxMamba delivers superior long-term forecasting and faithfully captures essential dynamical invariants from short-term data. This framework opens new avenues for reliably predicting chaotic systems under observation-scarce conditions, with broad implications across climate science, neuroscience, epidemiology, and beyond. Our code is open-source at https://github.com/tsinghua-fib-lab/PhyxMamba.

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.

Physics-informed neural networks (PINNs) are a newly emerging research frontier in machine learning, which incorporate certain physical laws that govern a given data set, e.g., those described by partial differential equations (PDEs), into the training of the neural network (NN) based on such a data set. In PINNs, the NN acts as the solution approximator for the PDE while the PDE acts as the prior knowledge to guide the NN training, leading to the desired generalization performance of the NN when facing the limited availability of training data. However, training PINNs is a non-trivial task largely due to the complexity of the loss composed of both NN and physical law parts. In this work, we propose a new PINN training framework based on the multi-task optimization (MTO) paradigm. Under this framework, multiple auxiliary tasks are created and solved together with the given (main) task, where the useful knowledge from solving one task is transferred in an adaptive mode to assist in solving some other tasks, aiming to uplift the performance of solving the main task. We implement the proposed framework and apply it to train the PINN for addressing the traffic density prediction problem. Experimental results demonstrate that our proposed training framework leads to significant performance improvement in comparison to the traditional way of training the PINN.

Reduced-order modeling (ROM) of time-dependent and parameterized differential equations aims to accelerate the simulation of complex high-dimensional systems by learning a compact latent manifold representation that captures the characteristics of the solution fields and their time-dependent dynamics. Although high-fidelity numerical solvers generate the training datasets, they have thus far been excluded from the training process, causing the learned latent dynamics to drift away from the discretized governing physics. This mismatch often limits generalization and forecasting capabilities. In this work, we propose Physics-informed ROM (Φ-ROM) by incorporating differentiable PDE solvers into the training procedure. Specifically, the latent space dynamics and its dependence on PDE parameters are shaped directly by the governing physics encoded in the solver, ensuring a strong correspondence between the full and reduced systems. Our model outperforms state-of-the-art data-driven ROMs and other physics-informed strategies by accurately generalizing to new dynamics arising from unseen parameters, enabling long-term forecasting beyond the training horizon, maintaining continuity in both time and space, and reducing the data cost. Furthermore, Φ-ROM learns to recover and forecast the solution fields even when trained or evaluated with sparse and irregular observations of the fields, providing a flexible framework for field reconstruction and data assimilation. We demonstrate the framework's robustness across various PDE solvers and highlight its broad applicability by providing an open-source JAX implementation that is readily extensible to other PDE systems and differentiable solvers, available at https://phi-rom.github.io.

Neural Ordinary Differential Equations (NODEs) often struggle to adapt to new dynamic behaviors caused by parameter changes in the underlying physical system, even when these dynamics are similar to previously observed behaviors. This problem becomes more challenging when the changing parameters are unobserved, meaning their value or influence cannot be directly measured when collecting data. To address this issue, we introduce Neural Context Flow (NCF), a robust and interpretable Meta-Learning framework that includes uncertainty estimation. NCF uses Taylor expansion to enable contextual self-modulation, allowing context vectors to influence dynamics from other domains while also modulating themselves. After establishing theoretical guarantees, we empirically test NCF and compare it to related adaptation methods. Our results show that NCF achieves state-of-the-art Out-of-Distribution performance on 5 out of 6 linear and non-linear benchmark problems. Through extensive experiments, we explore the flexible model architecture of NCF and the encoded representations within the learned context vectors. Our findings highlight the potential implications of NCF for foundational models in the physical sciences, offering a promising approach to improving the adaptability and generalization of NODEs in various scientific applications. Our code is openly available at https://github.com/ddrous/ncflow.

Machine learning force fields (MLFF) have been proposed to accelerate molecular dynamics (MD) simulation, which finds widespread applications in chemistry and biomedical research. Even for the most data-efficient MLFFs, reaching chemical accuracy can require hundreds of frames of force and energy labels generated by expensive quantum mechanical algorithms, which may scale as O(n^3) to O(n^7), with n proportional to the number of basis functions. To address this issue, we propose a multi-stage computational framework -- ASTEROID, which lowers the data cost of MLFFs by leveraging a combination of cheap inaccurate data and expensive accurate data. The motivation behind ASTEROID is that inaccurate data, though incurring large bias, can help capture the sophisticated structures of the underlying force field. Therefore, we first train a MLFF model on a large amount of inaccurate training data, employing a bias-aware loss function to prevent the model from overfitting tahe potential bias of this data. We then fine-tune the obtained model using a small amount of accurate training data, which preserves the knowledge learned from the inaccurate training data while significantly improving the model's accuracy. Moreover, we propose a variant of ASTEROID based on score matching for the setting where the inaccurate training data are unlabeled. Extensive experiments on MD datasets and downstream tasks validate the efficacy of ASTEROID. Our code and data are available at https://github.com/abukharin3/asteroid.

Modeling stochastic dynamics from discrete observations is a key interdisciplinary challenge. Existing methods often fail to estimate the continuous evolution of probability densities from trajectories or face the curse of dimensionality. To address these limitations, we presents a novel paradigm: modeling dynamics directly in the weight space of a neural network by projecting the evolving probability distribution. We first theoretically establish the connection between dynamic optimal transport in measure space and an equivalent energy functional in weight space. Subsequently, we design WeightFlow, which constructs the neural network weights into a graph and learns its evolution via a graph controlled differential equation. Experiments on interdisciplinary datasets demonstrate that WeightFlow improves performance by an average of 43.02\% over state-of-the-art methods, providing an effective and scalable solution for modeling high-dimensional stochastic dynamics.

Foundation models have achieved remarkable success across video, image, and language domains. By scaling up the number of parameters and training datasets, these models acquire generalizable world knowledge and often surpass task-specific approaches. However, such progress has yet to extend to the domain of physics simulation. A primary bottleneck is data scarcity: while millions of images, videos, and textual resources are readily available on the internet, the largest physics simulation datasets contain only tens of thousands of samples. This data limitation hinders the use of large models, as overfitting becomes a major concern. As a result, physics applications typically rely on small models, which struggle with long-range prediction due to limited context understanding. Additionally, unlike images, videos, or text-which typically exhibit fixed granularity-physics datasets often vary drastically in scale, amplifying the challenges of scaling up multitask training. We introduce PhysiX, the first large-scale foundation model for physics simulation. PhysiX is a 4.5B parameter autoregressive generative model. It uses a discrete tokenizer to encode physical processes at different scales into a sequence of discrete tokens, and employs an autoregressive next-token prediction objective to model such processes in the token space. To mitigate the rounding error in the discretization process, PhysiX incorporates a specialized refinement module. Through extensive experiments, we show that PhysiX effectively addresses the data bottleneck, outperforming task-specific baselines under comparable settings as well as the previous absolute state-of-the-art approaches on The Well benchmark. Our results indicate that knowledge learned from natural videos can be successfully transferred to physics simulation, and that joint training across diverse simulation tasks enables synergistic learning.

Combinatorial inverse problems in high energy physics span enormous algorithmic challenges. This work presents a new deep learning driven clustering algorithm that utilizes a space-time non-local trainable graph constructor, a graph neural network, and a set transformer. The model is trained with loss functions at the graph node, edge and object level, including contrastive learning and meta-supervision. The algorithm can be applied to problems such as charged particle tracking, calorimetry, pile-up discrimination, jet physics, and beyond. We showcase the effectiveness of this cutting-edge AI approach through particle tracking simulations. The code is available online.

Videos of robots interacting with objects encode rich information about the objects' dynamics. However, existing video prediction approaches typically do not explicitly account for the 3D information from videos, such as robot actions and objects' 3D states, limiting their use in real-world robotic applications. In this work, we introduce a framework to learn object dynamics directly from multi-view RGB videos by explicitly considering the robot's action trajectories and their effects on scene dynamics. We utilize the 3D Gaussian representation of 3D Gaussian Splatting (3DGS) to train a particle-based dynamics model using Graph Neural Networks. This model operates on sparse control particles downsampled from the densely tracked 3D Gaussian reconstructions. By learning the neural dynamics model on offline robot interaction data, our method can predict object motions under varying initial configurations and unseen robot actions. The 3D transformations of Gaussians can be interpolated from the motions of control particles, enabling the rendering of predicted future object states and achieving action-conditioned video prediction. The dynamics model can also be applied to model-based planning frameworks for object manipulation tasks. We conduct experiments on various kinds of deformable materials, including ropes, clothes, and stuffed animals, demonstrating our framework's ability to model complex shapes and dynamics. Our project page is available at https://gs-dynamics.github.io.

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.

Fluid-structure interaction is common in engineering and natural systems, where floating-body motion is governed by added mass, drag, and background flows. Modeling these dissipative dynamics is difficult: black-box neural models regress state derivatives with limited interpretability and unstable long-horizon predictions. We propose Floating-Body Hydrodynamic Neural Networks (FHNN), a physics-structured framework that predicts interpretable hydrodynamic parameters such as directional added masses, drag coefficients, and a streamfunction-based flow, and couples them with analytic equations of motion. This design constrains the hypothesis space, enhances interpretability, and stabilizes integration. On synthetic vortex datasets, FHNN achieves up to an order-of-magnitude lower error than Neural ODEs, recovers physically consistent flow fields. Compared with Hamiltonian and Lagrangian neural networks, FHNN more effectively handles dissipative dynamics while preserving interpretability, which bridges the gap between black-box learning and transparent system identification.

Modern astronomical surveys, such as the Zwicky Transient Facility (ZTF), are capable of detecting thousands of transient events per year, necessitating the use of automated and scalable data analysis techniques. Recent advances in machine learning have enabled the efficient classification and characterization of these transient phenomena. We aim to develop a fully systematic pipeline to identify candidate stellar collision events in galactic nuclei, which may otherwise be identified as tidal disruption events or other transients. We also seek to validate our simulations by comparing key physical parameters derived from observations and used in modeling these events. We generate a comprehensive bank of simulated light curves spanning a range of physical parameters and employ an approximate nearest neighbor algorithm (via the annoy library) to match these with observed ZTF light curves. Our pipeline is successfully able to associate observed ZTF light curves with simulated events. The resulting estimated parameters, including supermassive black hole masses and ejecta mass, are presented and compared to known values when applicable. We demonstrate that a systematic, machine learning-based approach can effectively identify and characterize stellar collision candidate events from large-scale transient surveys. This methodology is especially promising for future surveys which will provide us with significantly high volumes of data, such as LSST, where automated, data-intensive analysis will be critical for advancing our understanding of transient astrophysical phenomena.

Recent work with JWST has demonstrated its capability to identify and chemically characterize multiple populations in globular clusters down to the H-burning limit. In this study, we explore the kinematics of multiple populations in the globular cluster 47 Tucanae by combining data from JWST, HST, and Gaia. We analyzed velocity dispersion and anisotropy profiles from the cluster center out to sim10R_h. Our findings indicate that while 1G stars are isotropic, 2G stars are significantly radially anisotropic. These results align with the predictions of simulations of the dynamical evolution of clusters where 2G stars are initially more centrally concentrated than 1G stars. Furthermore, we subdivided the 2G population into two subpopulations: 2G_A and 2G_B, with the latter being more chemically extreme. We compared their dynamical profiles and found no significant differences. For the first time, we measured the degree of energy equipartition among the multiple populations of 47 Tucanae. Overall, within the analyzed radial range (sim2-4R_h), both populations exhibit a low degree of energy equipartition. The most significant differences between 1G and 2G stars are observed in the tangential velocity component, where 2G stars are characterized by a stronger degree of energy equipartition than 1G stars. In the radial component, the behavior of 1G and 2G stars is more variable, with differences largely dependent on radius. Finally, our analysis reveals that the ratio of rotational velocity to velocity dispersion is larger for the 2G population, while 1G stars exhibit higher skewness in their tangential proper motions, providing further evidence of differences in the kinematic properties of the 1G and 2G populations.

A primary bottleneck in large-scale text-to-video generation today is physical consistency and controllability. Despite recent advances, state-of-the-art models often produce unrealistic motions, such as objects falling upward, or abrupt changes in velocity and direction. Moreover, these models lack precise parameter control, struggling to generate physically consistent dynamics under different initial conditions. We argue that this fundamental limitation stems from current models learning motion distributions solely from appearance, while lacking an understanding of the underlying dynamics. In this work, we propose NewtonGen, a framework that integrates data-driven synthesis with learnable physical principles. At its core lies trainable Neural Newtonian Dynamics (NND), which can model and predict a variety of Newtonian motions, thereby injecting latent dynamical constraints into the video generation process. By jointly leveraging data priors and dynamical guidance, NewtonGen enables physically consistent video synthesis with precise parameter control.

Many machine learning tasks involve learning functions that are known to be invariant or equivariant to certain symmetries of the input data. However, it is often challenging to design neural network architectures that respect these symmetries while being expressive and computationally efficient. For example, Euclidean motion invariant/equivariant graph or point cloud neural networks. We introduce Frame Averaging (FA), a general purpose and systematic framework for adapting known (backbone) architectures to become invariant or equivariant to new symmetry types. Our framework builds on the well known group averaging operator that guarantees invariance or equivariance but is intractable. In contrast, we observe that for many important classes of symmetries, this operator can be replaced with an averaging operator over a small subset of the group elements, called a frame. We show that averaging over a frame guarantees exact invariance or equivariance while often being much simpler to compute than averaging over the entire group. Furthermore, we prove that FA-based models have maximal expressive power in a broad setting and in general preserve the expressive power of their backbone architectures. Using frame averaging, we propose a new class of universal Graph Neural Networks (GNNs), universal Euclidean motion invariant point cloud networks, and Euclidean motion invariant Message Passing (MP) GNNs. We demonstrate the practical effectiveness of FA on several applications including point cloud normal estimation, beyond 2-WL graph separation, and n-body dynamics prediction, achieving state-of-the-art results in all of these benchmarks.

Machine learning based surrogate models offer researchers powerful tools for accelerating simulation-based workflows. However, as standard datasets in this space often cover small classes of physical behavior, it can be difficult to evaluate the efficacy of new approaches. To address this gap, we introduce the Well: a large-scale collection of datasets containing numerical simulations of a wide variety of spatiotemporal physical systems. The Well draws from domain experts and numerical software developers to provide 15TB of data across 16 datasets covering diverse domains such as biological systems, fluid dynamics, acoustic scattering, as well as magneto-hydrodynamic simulations of extra-galactic fluids or supernova explosions. These datasets can be used individually or as part of a broader benchmark suite. To facilitate usage of the Well, we provide a unified PyTorch interface for training and evaluating models. We demonstrate the function of this library by introducing example baselines that highlight the new challenges posed by the complex dynamics of the Well. The code and data is available at https://github.com/PolymathicAI/the_well.

Complex, temporally evolving phenomena, from climate to brain activity, are governed by dynamical systems (DS). DS reconstruction (DSR) seeks to infer generative surrogate models of these from observed data, reproducing their long-term behavior. Existing DSR approaches require purpose-training for any new system observed, lacking the zero-shot and in-context inference capabilities known from LLMs. Here we introduce DynaMix, a novel multivariate ALRNN-based mixture-of-experts architecture pre-trained for DSR, the first DSR model able to generalize zero-shot to out-of-domain DS. Just from a provided context signal, without any re-training, DynaMix faithfully forecasts the long-term evolution of novel DS where existing time series (TS) foundation models, like Chronos, fail -- at a fraction of the number of parameters and orders of magnitude faster inference times. DynaMix outperforms TS foundation models in terms of long-term statistics, and often also short-term forecasts, even on real-world time series, like traffic or weather data, typically used for training and evaluating TS models, but not at all part of DynaMix' training corpus. We illustrate some of the failure modes of TS models for DSR problems, and conclude that models built on DS principles may bear a huge potential also for advancing the TS prediction field.

Ongoing and upcoming galaxy redshift surveys, such as the Dark Energy Spectroscopic Instrument (DESI) survey, will observe vast regions of sky and a wide range of redshifts. In order to model the observations and address various systematic uncertainties, N-body simulations are routinely adopted, however, the number of large simulations with sufficiently high mass resolution is usually limited by available computing time. Therefore, achieving a simulation volume with the effective statistical errors significantly smaller than those of the observations becomes prohibitively expensive. In this study, we apply the Convergence Acceleration by Regression and Pooling (CARPool) method to mitigate the sample variance of the DESI-like galaxy clustering in the AbacusSummit simulations, with the assistance of the quasi-N-body simulations FastPM. Based on the halo occupation distribution (HOD) models, we construct different FastPM galaxy catalogs, including the luminous red galaxies (LRGs), emission line galaxies (ELGs), and quasars, with their number densities and two-point clustering statistics well matched to those of AbacusSummit. We also employ the same initial conditions between AbacusSummit and FastPM to achieve high cross-correlation, as it is useful in effectively suppressing the variance. Our method of reducing noise in clustering is equivalent to performing a simulation with volume larger by a factor of 5 and 4 for LRGs and ELGs, respectively. We also mitigate the standard deviation of the LRG bispectrum with the triangular configurations k_2=2k_1=0.2 h/Mpc by a factor of 1.6. With smaller sample variance on galaxy clustering, we are able to constrain the baryon acoustic oscillations (BAO) scale parameters to higher precision. The CARPool method will be beneficial to better constrain the theoretical systematics of BAO, redshift space distortions (RSD) and primordial non-Gaussianity (NG).

Using the weights of trained Neural Network (NN) models as data modality has recently gained traction as a research field - dubbed Weight Space Learning (WSL). Multiple recent works propose WSL methods to analyze models, evaluate methods, or synthesize weights. Weight space learning methods require populations of trained models as datasets for development and evaluation. However, existing collections of models - called `model zoos' - are unstructured or follow a rudimentary definition of diversity. In parallel, work rooted in statistical physics has identified phases and phase transitions in NN models. Models are homogeneous within the same phase but qualitatively differ from one phase to another. We combine the idea of `model zoos' with phase information to create a controlled notion of diversity in populations. We introduce 12 large-scale zoos that systematically cover known phases and vary over model architecture, size, and datasets. These datasets cover different modalities, such as computer vision, natural language processing, and scientific ML. For every model, we compute loss landscape metrics and validate full coverage of the phases. With this dataset, we provide the community with a resource with a wide range of potential applications for WSL and beyond. Evidence suggests the loss landscape phase plays a role in applications such as model training, analysis, or sparsification. We demonstrate this in an exploratory study of the downstream methods like transfer learning or model weights averaging.

Generative modeling of crystal data distribution is an important yet challenging task due to the unique periodic physical symmetry of crystals. Diffusion-based methods have shown early promise in modeling crystal distribution. More recently, Bayesian Flow Networks were introduced to aggregate noisy latent variables, resulting in a variance-reduced parameter space that has been shown to be advantageous for modeling Euclidean data distributions with structural constraints (Song et al., 2023). Inspired by this, we seek to unlock its potential for modeling variables located in non-Euclidean manifolds e.g. those within crystal structures, by overcoming challenging theoretical issues. We introduce CrysBFN, a novel crystal generation method by proposing a periodic Bayesian flow, which essentially differs from the original Gaussian-based BFN by exhibiting non-monotonic entropy dynamics. To successfully realize the concept of periodic Bayesian flow, CrysBFN integrates a new entropy conditioning mechanism and empirically demonstrates its significance compared to time-conditioning. Extensive experiments over both crystal ab initio generation and crystal structure prediction tasks demonstrate the superiority of CrysBFN, which consistently achieves new state-of-the-art on all benchmarks. Surprisingly, we found that CrysBFN enjoys a significant improvement in sampling efficiency, e.g., ~100x speedup 10 v.s. 2000 steps network forwards) compared with previous diffusion-based methods on MP-20 dataset. Code is available at https://github.com/wu-han-lin/CrysBFN.

We consider the problem of forecasting motion from a single image, i.e., predicting how objects in the world are likely to move, without the ability to observe other parameters such as the object velocities or the forces applied to them. We formulate this task as conditional generation of dense trajectory grids with a model that closely follows the architecture of modern video generators but outputs motion trajectories instead of pixels. This approach captures scene-wide dynamics and uncertainty, yielding more accurate and diverse predictions than prior regressors and generators. We extensively evaluate our method on simulated data, demonstrate its effectiveness on downstream applications such as robotics, and show promising accuracy on real-world intuitive physics datasets. Although recent state-of-the-art video generators are often regarded as world models, we show that they struggle with forecasting motion from a single image, even in simple physical scenarios such as falling blocks or mechanical object interactions, despite fine-tuning on such data. We show that this limitation arises from the overhead of generating pixels rather than directly modeling motion.

While the popularity of physics-informed neural networks (PINNs) is steadily rising, to this date PINNs have not been successful in simulating dynamical systems whose solution exhibits multi-scale, chaotic or turbulent behavior. In this work we attribute this shortcoming to the inability of existing PINNs formulations to respect the spatio-temporal causal structure that is inherent to the evolution of physical systems. We argue that this is a fundamental limitation and a key source of error that can ultimately steer PINN models to converge towards erroneous solutions. We address this pathology by proposing a simple re-formulation of PINNs loss functions that can explicitly account for physical causality during model training. We demonstrate that this simple modification alone is enough to introduce significant accuracy improvements, as well as a practical quantitative mechanism for assessing the convergence of a PINNs model. We provide state-of-the-art numerical results across a series of benchmarks for which existing PINNs formulations fail, including the chaotic Lorenz system, the Kuramoto-Sivashinsky equation in the chaotic regime, and the Navier-Stokes equations in the turbulent regime. To the best of our knowledge, this is the first time that PINNs have been successful in simulating such systems, introducing new opportunities for their applicability to problems of industrial complexity.

Multi-agent motion prediction is challenging because it aims to foresee the future trajectories of multiple agents (e.g. pedestrians) simultaneously in a complicated scene. Existing work addressed this challenge by either learning social spatial interactions represented by the positions of a group of pedestrians, while ignoring their temporal coherence (i.e. dependencies between different long trajectories), or by understanding the complicated scene layout (e.g. scene segmentation) to ensure safe navigation. However, unlike previous work that isolated the spatial interaction, temporal coherence, and scene layout, this paper designs a new mechanism, i.e., Dynamic and Static Context-aware Motion Predictor (DSCMP), to integrates these rich information into the long-short-term-memory (LSTM). It has three appealing benefits. (1) DSCMP models the dynamic interactions between agents by learning both their spatial positions and temporal coherence, as well as understanding the contextual scene layout.(2) Different from previous LSTM models that predict motions by propagating hidden features frame by frame, limiting the capacity to learn correlations between long trajectories, we carefully design a differentiable queue mechanism in DSCMP, which is able to explicitly memorize and learn the correlations between long trajectories. (3) DSCMP captures the context of scene by inferring latent variable, which enables multimodal predictions with meaningful semantic scene layout. Extensive experiments show that DSCMP outperforms state-of-the-art methods by large margins, such as 9.05\% and 7.62\% relative improvements on the ETH-UCY and SDD datasets respectively.

Molecular dynamics (MD) is a central computational tool in physics, chemistry, and biology, enabling quantitative prediction of experimental observables as expectations over high-dimensional molecular distributions such as Boltzmann distributions and transition densities. However, conventional MD is fundamentally limited by the high computational cost required to generate independent samples. Generative molecular dynamics (GenMD) has recently emerged as an alternative, learning surrogates of molecular distributions either from data or through interaction with energy models. While these methods enable efficient sampling, their transferability across molecular systems is often limited. In this work, we show that incorporating auxiliary sources of information can improve the data efficiency and generalization of transferable implicit transfer operators (TITO) for molecular dynamics. We find that coarse-grained TITO models are substantially more data-efficient than Boltzmann Emulators, and that incorporating protein language model (pLM) embeddings further improves out-of-distribution generalization. Our approach, PLaTITO, achieves state-of-the-art performance on equilibrium sampling benchmarks for out-of-distribution protein systems, including fast-folding proteins. We further study the impact of additional conditioning signals -- such as structural embeddings, temperature, and large-language-model-derived embeddings -- on model performance.

Many problems in astrophysics cover multiple orders of magnitude in spatial and temporal scales. While simulating systems that experience rapid changes in these conditions, it is essential to adapt the (time-) step size to capture the behavior of the system during those rapid changes and use a less accurate time step at other, less demanding, moments. We encounter three problems with traditional methods. Firstly, making such changes requires expert knowledge of the astrophysics as well as of the details of the numerical implementation. Secondly, some parameters that determine the time-step size are fixed throughout the simulation, which means that they do not adapt to the rapidly changing conditions of the problem. Lastly, we would like the choice of time-step size to balance accuracy and computation effort. We address these challenges with Reinforcement Learning by training it to select the time-step size dynamically. We use the integration of a system of three equal-mass bodies that move due to their mutual gravity as an example of its application. With our method, the selected integration parameter adapts to the specific requirements of the problem, both in terms of computation time and accuracy while eliminating the expert knowledge needed to set up these simulations. Our method produces results competitive to existing methods and improve the results found with the most commonly-used values of time-step parameter. This method can be applied to other integrators without further retraining. We show that this extrapolation works for variable time-step integrators but does not perform to the desired accuracy for fixed time-step integrators.

This paper aims to deal with the ignored real-world complexities in prior work on human motion forecasting, emphasizing the social properties of multi-person motion, the diversity of motion and social interactions, and the complexity of articulated motion. To this end, we introduce a novel task of stochastic multi-person 3D motion forecasting. We propose a dual-level generative modeling framework that separately models independent individual motion at the local level and social interactions at the global level. Notably, this dual-level modeling mechanism can be achieved within a shared generative model, through introducing learnable latent codes that represent intents of future motion and switching the codes' modes of operation at different levels. Our framework is general; we instantiate it with different generative models, including generative adversarial networks and diffusion models, and various multi-person forecasting models. Extensive experiments on CMU-Mocap, MuPoTS-3D, and SoMoF benchmarks show that our approach produces diverse and accurate multi-person predictions, significantly outperforming the state of the art.

This work presents a probabilistic digital twin framework for response prediction in dynamical systems governed by misspecified physics. The approach integrates Gaussian Process Latent Force Models (GPLFM) and Bayesian Neural Networks (BNNs) to enable end-to-end uncertainty-aware inference and prediction. In the diagnosis phase, model-form errors (MFEs) are treated as latent input forces to a nominal linear dynamical system and jointly estimated with system states using GPLFM from sensor measurements. A BNN is then trained on posterior samples to learn a probabilistic nonlinear mapping from system states to MFEs, while capturing diagnostic uncertainty. For prognosis, this mapping is used to generate pseudo-measurements, enabling state prediction via Kalman filtering. The framework allows for systematic propagation of uncertainty from diagnosis to prediction, a key capability for trustworthy digital twins. The framework is demonstrated using four nonlinear examples: a single degree of freedom (DOF) oscillator, a multi-DOF system, and two established benchmarks -- the Bouc-Wen hysteretic system and the Silverbox experimental dataset -- highlighting its predictive accuracy and robustness to model misspecification.

Generative models are a promising tool to produce cosmological simulations but face significant challenges in scalability, physical consistency, and adherence to domain symmetries, limiting their utility as alternatives to N-body simulations. To address these limitations, we introduce a score-based generative model with an equivariant graph neural network that simulates gravitational clustering of galaxies across cosmologies starting from an informed prior, respects periodic boundaries, and scales to full galaxy counts in simulations. A novel topology-aware noise schedule, crucial for large geometric graphs, is introduced. The proposed equivariant score-based model successfully generates full-scale cosmological point clouds of up to 600,000 halos, respects periodicity and a uniform prior, and outperforms existing diffusion models in capturing clustering statistics while offering significant computational advantages. This work advances cosmology by introducing a generative model designed to closely resemble the underlying gravitational clustering of structure formation, moving closer to physically realistic and efficient simulators for the evolution of large-scale structures in the universe.

Deep generative models such as flow matching and diffusion models have shown great potential in learning complex distributions and dynamical systems, but often act as black-boxes, neglecting underlying physics. In contrast, physics-based simulation models described by ODEs/PDEs remain interpretable, but may have missing or unknown terms, unable to fully describe real-world observations. We bridge this gap with a novel grey-box method that integrates incomplete physics models directly into generative models. Our approach learns dynamics from observational trajectories alone, without ground-truth physics parameters, in a simulation-free manner that avoids scalability and stability issues of Neural ODEs. The core of our method lies in modelling a structured variational distribution within the flow matching framework, by using two latent encodings: one to model the missing stochasticity and multi-modal velocity, and a second to encode physics parameters as a latent variable with a physics-informed prior. Furthermore, we present an adaptation of the framework to handle second-order dynamics. Our experiments on representative ODE/PDE problems show that our method performs on par with or superior to fully data-driven approaches and previous grey-box baselines, while preserving the interpretability of the physics model. Our code is available at https://github.com/DMML-Geneva/VGB-DM.

Human pose forecasting garners attention for its diverse applications. However, challenges in modeling the multi-modal nature of human motion and intricate interactions among agents persist, particularly with longer timescales and more agents. In this paper, we propose an interaction-aware trajectory-conditioned long-term multi-agent human pose forecasting model, utilizing a coarse-to-fine prediction approach: multi-modal global trajectories are initially forecasted, followed by respective local pose forecasts conditioned on each mode. In doing so, our Trajectory2Pose model introduces a graph-based agent-wise interaction module for a reciprocal forecast of local motion-conditioned global trajectory and trajectory-conditioned local pose. Our model effectively handles the multi-modality of human motion and the complexity of long-term multi-agent interactions, improving performance in complex environments. Furthermore, we address the lack of long-term (6s+) multi-agent (5+) datasets by constructing a new dataset from real-world images and 2D annotations, enabling a comprehensive evaluation of our proposed model. State-of-the-art prediction performance on both complex and simpler datasets confirms the generalized effectiveness of our method. The code is available at https://github.com/Jaewoo97/T2P.

Humans possess an exceptional ability to imagine 4D scenes, encompassing both motion and 3D geometry, from a single still image. This ability is rooted in our accumulated observations of similar scenes and an intuitive understanding of physics. In this paper, we aim to replicate this capacity in neural networks, specifically focusing on natural fluid imagery. Existing methods for this task typically employ simplistic 2D motion estimators to animate the image, leading to motion predictions that often defy physical principles, resulting in unrealistic animations. Our approach introduces a novel method for generating 4D scenes with physics-consistent animation from a single image. We propose the use of a physics-informed neural network that predicts motion for each surface point, guided by a loss term derived from fundamental physical principles, including the Navier-Stokes equations. To capture appearance, we predict feature-based 3D Gaussians from the input image and its estimated depth, which are then animated using the predicted motions and rendered from any desired camera perspective. Experimental results highlight the effectiveness of our method in producing physically plausible animations, showcasing significant performance improvements over existing methods. Our project page is https://physfluid.github.io/ .

We present N-body simulations, including post-Newtonian dynamics, of dense clusters of low-mass stars harbouring central black holes (BHs) with initial masses of 50, 300, and 2000 M_{odot}. The models are evolved with the N-body code bifrost to investigate the possible formation and growth of massive BHs by the tidal capture of stars and tidal disruption events (TDEs). We model star-BH tidal interactions using a velocity-dependent drag force, which causes orbital energy and angular momentum loss near the BH. About sim 20-30 per cent of the stars within the spheres of influence of the black holes form Bahcall-Wolf cusps and prevent the systems from core collapse. Within the first 40 Myr of evolution, the systems experience 500 up to 1300 TDEs, depending on the initial cluster structure. Most (> 95 per cent) of the TDEs originate from stars in the Bahcall-Wolf cusp. We derive an analytical formula for the TDE rate as a function of the central BH mass, density and velocity dispersion of the clusters (N_{TDE} propto M_{BH} rho sigma^{-3}). We find that TDEs can lead a 300 M_{odot} BH to reach sim 7000 M_{odot} within a Gyr. This indicates that TDEs can drive the formation and growth of massive BHs in sufficiently dense environments, which might be present in the central regions of nuclear star clusters.

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type of normalizing flow that is tailored for modeling positions and orientations of multiple objects in three-dimensional space, such as molecules in a crystal. Our approach is based on two key ideas: first, we define smooth and expressive flows on the group of unit quaternions, which allows us to capture the continuous rotational motion of rigid bodies; second, we use the double cover property of unit quaternions to define a proper density on the rotation group. This ensures that our model can be trained using standard likelihood-based methods or variational inference with respect to a thermodynamic target density. We evaluate the method by training Boltzmann generators for two molecular examples, namely the multi-modal density of a tetrahedral system in an external field and the ice XI phase in the TIP4P water model. Our flows can be combined with flows operating on the internal degrees of freedom of molecules and constitute an important step towards the modeling of distributions of many interacting molecules.

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.

We explore a generative machine learning-based approach for estimating multi-dimensional probability density functions (PDFs) in a target sample using a statistically independent but related control sample - a common challenge in particle physics data analysis. The generative model must accurately reproduce individual observable distributions while preserving the correlations between them, based on the input multidimensional distribution from the control sample. Here we present a conditional normalizing flow model (CNF) based on a chain of bijectors which learns to transform unpaired simulation events to data events. We assess the performance of the CNF model in the context of LHC Higgs to diphoton analysis, where we use the CNF model to convert a Monte Carlo diphoton sample to one that models data. We show that the CNF model can accurately model complex data distributions and correlations. We also leverage the recently popularized Modified Differential Multiplier Method (MDMM) to improve the convergence of our model and assign physical meaning to usually arbitrary loss-function parameters.

In the era of mega-constellations, the need for accurate and publicly available information has become fundamental for satellite operators to guarantee the safety of spacecrafts and the Low Earth Orbit (LEO) space environment. This study critically evaluates the accuracy and reliability of publicly available ephemeris data for a LEO mega-constellation - Starlink. The goal of this work is twofold: (i) compare and analyze the quality of the data against high-precision numerical propagation. (ii) Leverage Physics-Informed Machine Learning to extract relevant satellite quantities, such as non-conservative forces, during the decay process. By analyzing two months of real orbital data for approximately 1500 Starlink satellites, we identify discrepancies between high precision numerical algorithms and the published ephemerides, recognizing the use of simplified dynamics at fixed thresholds, planned maneuvers, and limitations in uncertainty propagations. Furthermore, we compare data obtained from multiple sources to track and analyze deorbiting satellites over the same period. Empirically, we extract the acceleration profile of satellites during deorbiting and provide insights relating to the effects of non-conservative forces during reentry. For non-deorbiting satellites, the position Root Mean Square Error (RMSE) was approximately 300 m, while for deorbiting satellites it increased to about 600 m. Through this in-depth analysis, we highlight potential limitations in publicly available data for accurate and robust Space Situational Awareness (SSA), and importantly, we propose a data-driven model of satellite decay in mega-constellations.

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.

Orbit recovery problems are a class of problems that often arise in practice and various forms. In these problems, we aim to estimate an unknown function after being distorted by a group action and observed via a known operator. Typically, the observations are contaminated with a non-trivial level of noise. Two particular orbit recovery problems of interest in this paper are multireference alignment and single-particle cryo-EM modelling. In order to suppress the noise, we suggest using the method of moments approach for both problems while introducing deep neural network priors. In particular, our neural networks should output the signals and the distribution of group elements, with moments being the input. In the multireference alignment case, we demonstrate the advantage of using the NN to accelerate the convergence for the reconstruction of signals from the moments. Finally, we use our method to reconstruct simulated and biological volumes in the cryo-EM setting.

In recent years, Physics-Informed Neural Networks (PINNs) have emerged as a powerful and robust framework for solving nonlinear differential equations across a wide range of scientific and engineering disciplines, including biology, geophysics, astrophysics and fluid dynamics. In the PINN framework, the governing partial differential equations, along with initial and boundary conditions, are encoded directly into the loss function, enabling the network to learn solutions that are consistent with the underlying physics. In this work, we employ the PINN framework to solve the dimensionless Navier-Stokes equations for three two-dimensional incompressible, steady, laminar flow problems without using any labeled data. The boundary and initial conditions are enforced in a hard manner, ensuring they are satisfied exactly rather than penalized during training. We validate the PINN predicted velocity profiles, drag coefficients and pressure profiles against the conventional computational fluid dynamics (CFD) simulations for moderate to high values of Reynolds number (Re). It is observed that the PINN predictions show good agreement with the CFD results at lower Re. We also extend our analysis to a transient condition and find that our method is equally capable of simulating complex time-dependent flow dynamics. To quantitatively assess the accuracy, we compute the L_2 normalized error, which lies in the range O(10^{-4}) - O(10^{-1}) for our chosen case studies.

Machine learning is now used in many areas of astrophysics, from detecting exoplanets in Kepler transit signals to removing telescope systematics. Recent work demonstrated the potential of using machine learning algorithms for atmospheric retrieval by implementing a random forest to perform retrievals in seconds that are consistent with the traditional, computationally-expensive nested-sampling retrieval method. We expand upon their approach by presenting a new machine learning model, plan-net, based on an ensemble of Bayesian neural networks that yields more accurate inferences than the random forest for the same data set of synthetic transmission spectra. We demonstrate that an ensemble provides greater accuracy and more robust uncertainties than a single model. In addition to being the first to use Bayesian neural networks for atmospheric retrieval, we also introduce a new loss function for Bayesian neural networks that learns correlations between the model outputs. Importantly, we show that designing machine learning models to explicitly incorporate domain-specific knowledge both improves performance and provides additional insight by inferring the covariance of the retrieved atmospheric parameters. We apply plan-net to the Hubble Space Telescope Wide Field Camera 3 transmission spectrum for WASP-12b and retrieve an isothermal temperature and water abundance consistent with the literature. We highlight that our method is flexible and can be expanded to higher-resolution spectra and a larger number of atmospheric parameters.

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.

Machine learning-based surrogate models have emerged as a powerful tool to accelerate simulation-driven scientific workflows. However, their widespread adoption is hindered by the lack of large-scale, diverse, and standardized datasets tailored to physics-based simulations. While existing initiatives provide valuable contributions, many are limited in scope-focusing on specific physics domains, relying on fragmented tooling, or adhering to overly simplistic datamodels that restrict generalization. To address these limitations, we introduce PLAID (Physics-Learning AI Datamodel), a flexible and extensible framework for representing and sharing datasets of physics simulations. PLAID defines a unified standard for describing simulation data and is accompanied by a library for creating, reading, and manipulating complex datasets across a wide range of physical use cases (gitlab.com/drti/plaid). We release six carefully crafted datasets under the PLAID standard, covering structural mechanics and computational fluid dynamics, and provide baseline benchmarks using representative learning methods. Benchmarking tools are made available on Hugging Face, enabling direct participation by the community and contribution to ongoing evaluation efforts (huggingface.co/PLAIDcompetitions).

Cosmological simulations provide a wealth of data in the form of point clouds and directed trees. A crucial goal is to extract insights from this data that shed light on the nature and composition of the Universe. In this paper we introduce CosmoBench, a benchmark dataset curated from state-of-the-art cosmological simulations whose runs required more than 41 million core-hours and generated over two petabytes of data. CosmoBench is the largest dataset of its kind: it contains 34 thousand point clouds from simulations of dark matter halos and galaxies at three different length scales, as well as 25 thousand directed trees that record the formation history of halos on two different time scales. The data in CosmoBench can be used for multiple tasks -- to predict cosmological parameters from point clouds and merger trees, to predict the velocities of individual halos and galaxies from their collective positions, and to reconstruct merger trees on finer time scales from those on coarser time scales. We provide several baselines on these tasks, some based on established approaches from cosmological modeling and others rooted in machine learning. For the latter, we study different approaches -- from simple linear models that are minimally constrained by symmetries to much larger and more computationally-demanding models in deep learning, such as graph neural networks. We find that least-squares fits with a handful of invariant features sometimes outperform deep architectures with many more parameters and far longer training times. Still there remains tremendous potential to improve these baselines by combining machine learning and cosmology to fully exploit the data. CosmoBench sets the stage for bridging cosmology and geometric deep learning at scale. We invite the community to push the frontier of scientific discovery by engaging with this dataset, available at https://cosmobench.streamlit.app

We introduce [Cosmos-Predict2.5], the latest generation of the Cosmos World Foundation Models for Physical AI. Built on a flow-based architecture, [Cosmos-Predict2.5] unifies Text2World, Image2World, and Video2World generation in a single model and leverages [Cosmos-Reason1], a Physical AI vision-language model, to provide richer text grounding and finer control of world simulation. Trained on 200M curated video clips and refined with reinforcement learning-based post-training, [Cosmos-Predict2.5] achieves substantial improvements over [Cosmos-Predict1] in video quality and instruction alignment, with models released at 2B and 14B scales. These capabilities enable more reliable synthetic data generation, policy evaluation, and closed-loop simulation for robotics and autonomous systems. We further extend the family with [Cosmos-Transfer2.5], a control-net style framework for Sim2Real and Real2Real world translation. Despite being 3.5times smaller than [Cosmos-Transfer1], it delivers higher fidelity and robust long-horizon video generation. Together, these advances establish [Cosmos-Predict2.5] and [Cosmos-Transfer2.5] as versatile tools for scaling embodied intelligence. To accelerate research and deployment in Physical AI, we release source code, pretrained checkpoints, and curated benchmarks under the NVIDIA Open Model License at https://github.com/nvidia-cosmos/cosmos-predict2.5 and https://github.com/nvidia-cosmos/cosmos-transfer2.5. We hope these open resources lower the barrier to adoption and foster innovation in building the next generation of embodied intelligence.

For decades, researchers have developed task-specific models to address scientific challenges across diverse disciplines. Recently, large language models (LLMs) have shown enormous capabilities in handling general tasks; however, these models encounter difficulties in addressing real-world scientific problems, particularly in domains involving large-scale numerical data analysis, such as experimental high energy physics. This limitation is primarily due to BPE tokenization's inefficacy with numerical data. In this paper, we propose a task-agnostic architecture, BBT-Neutron, which employs a binary tokenization method to facilitate pretraining on a mixture of textual and large-scale numerical experimental data. We demonstrate the application of BBT-Neutron to Jet Origin Identification (JoI), a critical categorization challenge in high-energy physics that distinguishes jets originating from various quarks or gluons. Our results indicate that BBT-Neutron achieves comparable performance to state-of-the-art task-specific JoI models. Furthermore, we examine the scaling behavior of BBT-Neutron's performance with increasing data volume, suggesting the potential for BBT-Neutron to serve as a foundational model for particle physics data analysis, with possible extensions to a broad spectrum of scientific computing applications for Big Science experiments, industrial manufacturing and spacial computing. The project code is available at https://github.com/supersymmetry-technologies/bbt-neutron.

In recent years, graph neural networks (GNNs) have shown tremendous promise in solving problems in high energy physics, materials science, and fluid dynamics. In this work, we introduce a new application for GNNs in the physical sciences: instrumentation design. As a case study, we apply GNNs to simulate models of the Laser Interferometer Gravitational-Wave Observatory (LIGO) and show that they are capable of accurately capturing the complex optical physics at play, while achieving runtimes 815 times faster than state of the art simulation packages. We discuss the unique challenges this problem provides for machine learning models. In addition, we provide a dataset of high-fidelity optical physics simulations for three interferometer topologies, which can be used as a benchmarking suite for future work in this direction.

Large sky spectroscopic surveys have reached the scale of photometric surveys in terms of sample sizes and data complexity. These huge datasets require efficient, accurate, and flexible automated tools for data analysis and science exploitation. We present the Galaxy Spectra Network/GaSNet-II, a supervised multi-network deep learning tool for spectra classification and redshift prediction. GaSNet-II can be trained to identify a customized number of classes and optimize the redshift predictions for classified objects in each of them. It also provides redshift errors, using a network-of-networks that reproduces a Monte Carlo test on each spectrum, by randomizing their weight initialization. As a demonstration of the capability of the deep learning pipeline, we use 260k Sloan Digital Sky Survey spectra from Data Release 16, separated into 13 classes including 140k galactic, and 120k extragalactic objects. GaSNet-II achieves 92.4% average classification accuracy over the 13 classes (larger than 90% for the majority of them), and an average redshift error of approximately 0.23% for galaxies and 2.1% for quasars. We further train/test the same pipeline to classify spectra and predict redshifts for a sample of 200k 4MOST mock spectra and 21k publicly released DESI spectra. On 4MOST mock data, we reach 93.4% accuracy in 10-class classification and an average redshift error of 0.55% for galaxies and 0.3% for active galactic nuclei. On DESI data, we reach 96% accuracy in (star/galaxy/quasar only) classification and an average redshift error of 2.8% for galaxies and 4.8% for quasars, despite the small sample size available. GaSNet-II can process ~40k spectra in less than one minute, on a normal Desktop GPU. This makes the pipeline particularly suitable for real-time analyses of Stage-IV survey observations and an ideal tool for feedback loops aimed at night-by-night survey strategy optimization.

Numerous biological and physical processes can be modeled as systems of interacting entities evolving continuously over time, e.g. the dynamics of communicating cells or physical particles. Learning the dynamics of such systems is essential for predicting the temporal evolution of populations across novel samples and unseen environments. Flow-based models allow for learning these dynamics at the population level - they model the evolution of the entire distribution of samples. However, current flow-based models are limited to a single initial population and a set of predefined conditions which describe different dynamics. We argue that multiple processes in natural sciences have to be represented as vector fields on the Wasserstein manifold of probability densities. That is, the change of the population at any moment in time depends on the population itself due to the interactions between samples. In particular, this is crucial for personalized medicine where the development of diseases and their respective treatment response depends on the microenvironment of cells specific to each patient. We propose Meta Flow Matching (MFM), a practical approach to integrating along these vector fields on the Wasserstein manifold by amortizing the flow model over the initial populations. Namely, we embed the population of samples using a Graph Neural Network (GNN) and use these embeddings to train a Flow Matching model. This gives MFM the ability to generalize over the initial distributions unlike previously proposed methods. We demonstrate the ability of MFM to improve prediction of individual treatment responses on a large scale multi-patient single-cell drug screen dataset.

Accurate prediction of pedestrians' future motions is critical for intelligent driving systems. Developing models for this task requires rich datasets containing diverse sets of samples. However, the existing naturalistic trajectory prediction datasets are generally imbalanced in favor of simpler samples and lack challenging scenarios. Such a long-tail effect causes prediction models to underperform on the tail portion of the data distribution containing safety-critical scenarios. Previous methods tackle the long-tail problem using methods such as contrastive learning and class-conditioned hypernetworks. These approaches, however, are not modular and cannot be applied to many machine learning architectures. In this work, we propose a modular model-agnostic framework for trajectory prediction that leverages a specialized mixture of experts. In our approach, each expert is trained with a specialized skill with respect to a particular part of the data. To produce predictions, we utilise a router network that selects the best expert by generating relative confidence scores. We conduct experimentation on common pedestrian trajectory prediction datasets and show that besides achieving state-of-the-art performance, our method significantly performs better on long-tail scenarios. We further conduct ablation studies to highlight the contribution of different proposed components.

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.

Networks provide a powerful formalism for modeling complex systems by using a model of pairwise interactions. But much of the structure within these systems involves interactions that take place among more than two nodes at once; for example, communication within a group rather than person-to person, collaboration among a team rather than a pair of coauthors, or biological interaction between a set of molecules rather than just two. Such higher-order interactions are ubiquitous, but their empirical study has received limited attention, and little is known about possible organizational principles of such structures. Here we study the temporal evolution of 19 datasets with explicit accounting for higher-order interactions. We show that there is a rich variety of structure in our datasets but datasets from the same system types have consistent patterns of higher-order structure. Furthermore, we find that tie strength and edge density are competing positive indicators of higher-order organization, and these trends are consistent across interactions involving differing numbers of nodes. To systematically further the study of theories for such higher-order structures, we propose higher-order link prediction as a benchmark problem to assess models and algorithms that predict higher-order structure. We find a fundamental differences from traditional pairwise link prediction, with a greater role for local rather than long-range information in predicting the appearance of new interactions.

This paper addresses a novel task of anticipating 3D human-object interactions (HOIs). Most existing research on HOI synthesis lacks comprehensive whole-body interactions with dynamic objects, e.g., often limited to manipulating small or static objects. Our task is significantly more challenging, as it requires modeling dynamic objects with various shapes, capturing whole-body motion, and ensuring physically valid interactions. To this end, we propose InterDiff, a framework comprising two key steps: (i) interaction diffusion, where we leverage a diffusion model to encode the distribution of future human-object interactions; (ii) interaction correction, where we introduce a physics-informed predictor to correct denoised HOIs in a diffusion step. Our key insight is to inject prior knowledge that the interactions under reference with respect to contact points follow a simple pattern and are easily predictable. Experiments on multiple human-object interaction datasets demonstrate the effectiveness of our method for this task, capable of producing realistic, vivid, and remarkably long-term 3D HOI predictions.

We propose a physics-informed neural particle method (PINN--PM) for the spatially homogeneous Landau equation. The method adopts a Lagrangian interacting-particle formulation and jointly parameterizes the time-dependent score and the characteristic flow map with neural networks. Instead of advancing particles through explicit time stepping, the Landau dynamics is enforced via a continuous-time residual defined along particle trajectories. This design removes time-discretization error and yields a mesh-free solver that can be queried at arbitrary times without sequential integration. We establish a rigorous stability analysis in an L^2_v framework. The deviation between learned and exact characteristics is controlled by three interpretable sources: (i) score approximation error, (ii) empirical particle approximation error, and (iii) the physics residual of the neural flow. This trajectory estimate propagates to density reconstruction, where we derive an L^2_v error bound for kernel density estimators combining classical bias--variance terms with a trajectory-induced contribution. Using Hyvarinen's identity, we further relate the oracle score-matching gap to the L^2_v score error and show that the empirical loss concentrates at the Monte Carlo rate, yielding computable a posteriori accuracy certificates. Numerical experiments on analytical benchmarks, including the two- and three-dimensional BKW solutions, as well as reference-free configurations, demonstrate stable transport, preservation of macroscopic invariants, and competitive or improved accuracy compared with time-stepping score-based particle and blob methods while using significantly fewer particles.

Dynamical systems with complex behaviours, e.g. immune system cells interacting with a pathogen, are commonly modelled by splitting the behaviour into different regimes, or modes, each with simpler dynamics, and then learning the switching behaviour from one mode to another. Switching Dynamical Systems (SDS) are a powerful tool that automatically discovers these modes and mode-switching behaviour from time series data. While effective, these methods focus on independent objects, where the modes of one object are independent of the modes of the other objects. In this paper, we focus on the more general interacting object setting for switching dynamical systems, where the per-object dynamics also depends on an unknown and dynamically changing subset of other objects and their modes. To this end, we propose a novel graph-based approach for switching dynamical systems, GRAph Switching dynamical Systems (GRASS), in which we use a dynamic graph to characterize interactions between objects and learn both intra-object and inter-object mode-switching behaviour. We introduce two new datasets for this setting, a synthesized ODE-driven particles dataset and a real-world Salsa Couple Dancing dataset. Experiments show that GRASS can consistently outperforms previous state-of-the-art methods.

In trajectory forecasting tasks for traffic, future output trajectories can be computed by advancing the ego vehicle's state with predicted actions according to a kinematics model. By unrolling predicted trajectories via time integration and models of kinematic dynamics, predicted trajectories should not only be kinematically feasible but also relate uncertainty from one timestep to the next. While current works in probabilistic prediction do incorporate kinematic priors for mean trajectory prediction, variance is often left as a learnable parameter, despite uncertainty in one time step being inextricably tied to uncertainty in the previous time step. In this paper, we show simple and differentiable analytical approximations describing the relationship between variance at one timestep and that at the next with the kinematic bicycle model. These approximations can be easily incorporated with negligible additional overhead into any existing trajectory forecasting framework utilizing probabilistic predictions, whether it is autoregressive or one-shot prediction. In our results, we find that encoding the relationship between variance across timesteps works especially well in unoptimal settings, such as with small or noisy datasets. We observe up to a 50% performance boost in partial dataset settings and up to an 8% performance boost in large-scale learning compared to previous kinematic prediction methods on SOTA trajectory forecasting architectures out-of-the-box, with no fine-tuning. In this paper, we show four analytical formulations of probabilistic kinematic priors which can be used for any Gaussian Mixture Model (GMM)-based deep learning models, quantify the error bound on linear approximations applied during trajectory unrolling, and show results to evaluate each formulation in trajectory forecasting.

We develop a framework for on-the-fly machine learned force field molecular dynamics simulations based on the multipole featurization scheme that overcomes the bottleneck with the number of chemical elements. Considering bulk systems with up to 6 elements, we demonstrate that the number of density functional theory calls remains approximately independent of the number of chemical elements, in contrast to the increase in the smooth overlap of atomic positions scheme.

We present a novel data-driven simulation environment for modeling traffic in metropolitan street intersections. Using real-world tracking data collected over an extended period of time, we train trajectory forecasting models to learn agent interactions and environmental constraints that are difficult to capture conventionally. Trajectories of new agents are first coarsely generated by sampling from the spatial and temporal generative distributions, then refined using state-of-the-art trajectory forecasting models. The simulation can run either autonomously, or under explicit human control conditioned on the generative distributions. We present the experiments for a variety of model configurations. Under an iterative prediction scheme, the way-point-supervised TrajNet++ model obtained 0.36 Final Displacement Error (FDE) in 20 FPS on an NVIDIA A100 GPU.

We introduce PhysGaia, a novel physics-aware benchmark for Dynamic Novel View Synthesis (DyNVS) that encompasses both structured objects and unstructured physical phenomena. While existing datasets primarily focus on photorealistic appearance, PhysGaia is specifically designed to support physics-consistent dynamic reconstruction. Our benchmark features complex scenarios with rich multi-body interactions, where objects realistically collide and exchange forces. Furthermore, it incorporates a diverse range of materials, including liquid, gas, textile, and rheological substance, moving beyond the rigid-body assumptions prevalent in prior work. To ensure physical fidelity, all scenes in PhysGaia are generated using material-specific physics solvers that strictly adhere to fundamental physical laws. We provide comprehensive ground-truth information, including 3D particle trajectories and physical parameters (e.g., viscosity), enabling the quantitative evaluation of physical modeling. To facilitate research adoption, we also provide integration pipelines for recent 4D Gaussian Splatting models along with our dataset and their results. By addressing the critical shortage of physics-aware benchmarks, PhysGaia can significantly advance research in dynamic view synthesis, physics-based scene understanding, and the integration of deep learning with physical simulation, ultimately enabling more faithful reconstruction and interpretation of complex dynamic scenes.

The origins of the colours of Trans-Neptunian Objects (TNOs) represent a crucial unresolved question, central to understanding the history of our Solar System. Recent observational surveys revealed correlations between the eccentricity and inclination of TNOs, and their colours. This rekindled the long-standing debate on whether these colours reflect the conditions of TNO formation or their subsequent evolution. We address this question using a model-agnostic, data-driven approach that unanimously converges to a common causal graph from the analysis of two different datasets, each from two different conditional independence test methods. For evaluation, we demonstrate how our model is consistent with the currently-accepted paradigms of TNOs' dynamical histories, without involving any orbital modelling or physics-based assumptions. Our causal model (with no knowledge of the existence of Neptune) predicts the need for an unknown confounding variable, consistent with Neptune's effects. The model predicts that the colour of TNOs is the root cause of their inclination distribution, rather than the other way around. This strongly suggests that the colours of TNOs reflect an underlying dynamical property, most likely their formation location. Our model excludes formation scenarios that invoke substantial colour modification by subsequent evolution. We conclude that the colours of TNOs are predominantly primordial.

Forecasting future trajectories of agents in complex traffic scenes requires reliable and efficient predictions for all agents in the scene. However, existing methods for trajectory prediction are either inefficient or sacrifice accuracy. To address this challenge, we propose ADAPT, a novel approach for jointly predicting the trajectories of all agents in the scene with dynamic weight learning. Our approach outperforms state-of-the-art methods in both single-agent and multi-agent settings on the Argoverse and Interaction datasets, with a fraction of their computational overhead. We attribute the improvement in our performance: first, to the adaptive head augmenting the model capacity without increasing the model size; second, to our design choices in the endpoint-conditioned prediction, reinforced by gradient stopping. Our analyses show that ADAPT can focus on each agent with adaptive prediction, allowing for accurate predictions efficiently. https://KUIS-AI.github.io/adapt

We formulate the predicted-updates dynamic model, one of the first beyond-worst-case models for dynamic algorithms, which generalizes a large set of well-studied dynamic models including the offline dynamic, incremental, and decremental models to the fully dynamic setting when given predictions about the update times of the elements. In the most basic form of our model, we receive a set of predicted update times for all of the updates that occur over the event horizon. We give a novel framework that "lifts" offline divide-and-conquer algorithms into the fully dynamic setting with little overhead. Using this, we are able to interpolate between the offline and fully dynamic settings; when the ell_1 error of the prediction is linear in the number of updates, we achieve the offline runtime of the algorithm (up to poly log n factors). Provided a fully dynamic backstop algorithm, our algorithm will never do worse than the backstop algorithm regardless of the prediction error. Furthermore, our framework achieves a smooth linear trade-off between ell_1 error in the predictions and runtime. These correspond to the desiderata of consistency, robustness, and graceful degradation of the algorithms-with-predictions literature. We further extend our techniques to incremental and decremental settings, transforming algorithms in these settings when given predictions of only the deletion and insertion times, respectively. Our framework is general, and we apply it to obtain improved efficiency bounds over the state-of-the-art dynamic algorithms for a variety of problems including triconnectivity, planar digraph all pairs shortest paths, k-edge connectivity, and others, for prediction error of reasonable magnitude.

Inverse design, where we seek to design input variables in order to optimize an underlying objective function, is an important problem that arises across fields such as mechanical engineering to aerospace engineering. Inverse design is typically formulated as an optimization problem, with recent works leveraging optimization across learned dynamics models. However, as models are optimized they tend to fall into adversarial modes, preventing effective sampling. We illustrate that by instead optimizing over the learned energy function captured by the diffusion model, we can avoid such adversarial examples and significantly improve design performance. We further illustrate how such a design system is compositional, enabling us to combine multiple different diffusion models representing subcomponents of our desired system to design systems with every specified component. In an N-body interaction task and a challenging 2D multi-airfoil design task, we demonstrate that by composing the learned diffusion model at test time, our method allows us to design initial states and boundary shapes that are more complex than those in the training data. Our method generalizes to more objects for N-body dataset and discovers formation flying to minimize drag in the multi-airfoil design task. Project website and code can be found at https://github.com/AI4Science-WestlakeU/cindm.

Modeling of conservative systems with neural networks is an area of active research. A popular approach is to use Hamiltonian neural networks (HNNs) which rely on the assumptions that a conservative system is described with Hamilton's equations of motion. Many recent works focus on improving the integration schemes used when training HNNs. In this work, we propose to enhance HNNs with an estimation of a continuous-time trajectory of the modeled system using an additional neural network, called a deep hidden physics model in the literature. We demonstrate that the proposed integration scheme works well for HNNs, especially with low sampling rates, noisy and irregular observations.

We propose a hybrid neural network (NN) and PDE approach for learning generalizable PDE dynamics from motion observations. Many NN approaches learn an end-to-end model that implicitly models both the governing PDE and constitutive models (or material models). Without explicit PDE knowledge, these approaches cannot guarantee physical correctness and have limited generalizability. We argue that the governing PDEs are often well-known and should be explicitly enforced rather than learned. Instead, constitutive models are particularly suitable for learning due to their data-fitting nature. To this end, we introduce a new framework termed "Neural Constitutive Laws" (NCLaw), which utilizes a network architecture that strictly guarantees standard constitutive priors, including rotation equivariance and undeformed state equilibrium. We embed this network inside a differentiable simulation and train the model by minimizing a loss function based on the difference between the simulation and the motion observation. We validate NCLaw on various large-deformation dynamical systems, ranging from solids to fluids. After training on a single motion trajectory, our method generalizes to new geometries, initial/boundary conditions, temporal ranges, and even multi-physics systems. On these extremely out-of-distribution generalization tasks, NCLaw is orders-of-magnitude more accurate than previous NN approaches. Real-world experiments demonstrate our method's ability to learn constitutive laws from videos.

Understanding the galaxy-halo relationship is not only key for elucidating the interplay between baryonic and dark matter, it is essential for creating large mock galaxy catalogues from N-body simulations. High-resolution hydrodynamical simulations are limited to small volumes by their large computational demands, hindering their use for comparisons with wide-field observational surveys. We overcome this limitation by using the First Light and Reionisation Epoch Simulations (FLARES), a suite of high-resolution (M_gas = 1.8 x 10^6 M_Sun) zoom simulations drawn from a large, (3.2 cGpc)^3 box. We use an extremely randomised trees machine learning approach to model the relationship between galaxies and their subhaloes in a wide range of environments. This allows us to build mock catalogues with dynamic ranges that surpass those obtainable through periodic simulations. The low cost of the zoom simulations facilitates multiple runs of the same regions, differing only in the random number seed of the subgrid models; changing this seed introduces a butterfly effect, leading to random differences in the properties of matching galaxies. This randomness cannot be learnt by a deterministic machine learning model, but by sampling the noise and adding it post-facto to our predictions, we are able to recover the distributions of the galaxy properties we predict (stellar mass, star formation rate, metallicity, and size) remarkably well. We also explore the resolution-dependence of our models' performances and find minimal depreciation down to particle resolutions of order M_DM ~ 10^8 M_Sun, enabling the future application of our models to large dark matter-only boxes.

Fast moving celestial objects are characterized by velocities across the celestial sphere that significantly differ from the motions of background stars. In observational images, these objects exhibit distinct shapes, contrasting with the typical appearances of stars. Depending on the observational method employed, these celestial entities may be designated as near-Earth objects or asteroids. Historically, fast moving celestial objects have been observed using ground-based telescopes, where the relative stability of stars and Earth facilitated effective image differencing techniques alongside traditional fast moving celestial object detection and classification algorithms. However, the growing prevalence of space-based telescopes, along with their diverse observational modes, produces images with different properties, rendering conventional methods less effective. This paper presents a novel algorithm for detecting fast moving celestial objects within star fields. Our approach enhances state-of-the-art fast moving celestial object detection neural networks by transforming them into physical-inspired neural networks. These neural networks leverage the point spread function of the telescope and the specific observational mode as prior information; they can directly identify moving fast moving celestial objects within star fields without requiring additional training, thereby addressing the limitations of traditional techniques. Additionally, all neural networks are integrated using the mixture of experts technique, forming a comprehensive fast moving celestial object detection algorithm. We have evaluated our algorithm using simulated observational data that mimics various observations carried out by space based telescope scenarios and real observation images. Results demonstrate that our method effectively detects fast moving celestial objects across different observational modes.

Diffusion models (DMs) represent state-of-the-art generative models for continuous inputs. DMs work by constructing a Stochastic Differential Equation (SDE) in the input space (ie, position space), and using a neural network to reverse it. In this work, we introduce a novel generative modeling framework grounded in phase space dynamics, where a phase space is defined as {an augmented space encompassing both position and velocity.} Leveraging insights from Stochastic Optimal Control, we construct a path measure in the phase space that enables efficient sampling. {In contrast to DMs, our framework demonstrates the capability to generate realistic data points at an early stage of dynamics propagation.} This early prediction sets the stage for efficient data generation by leveraging additional velocity information along the trajectory. On standard image generation benchmarks, our model yields favorable performance over baselines in the regime of small Number of Function Evaluations (NFEs). Furthermore, our approach rivals the performance of diffusion models equipped with efficient sampling techniques, underscoring its potential as a new tool generative modeling.

Air quality prediction and modelling plays a pivotal role in public health and environment management, for individuals and authorities to make informed decisions. Although traditional data-driven models have shown promise in this domain, their long-term prediction accuracy can be limited, especially in scenarios with sparse or incomplete data and they often rely on black-box deep learning structures that lack solid physical foundation leading to reduced transparency and interpretability in predictions. To address these limitations, this paper presents a novel approach named Physics guided Neural Network for Air Quality Prediction (AirPhyNet). Specifically, we leverage two well-established physics principles of air particle movement (diffusion and advection) by representing them as differential equation networks. Then, we utilize a graph structure to integrate physics knowledge into a neural network architecture and exploit latent representations to capture spatio-temporal relationships within the air quality data. Experiments on two real-world benchmark datasets demonstrate that AirPhyNet outperforms state-of-the-art models for different testing scenarios including different lead time (24h, 48h, 72h), sparse data and sudden change prediction, achieving reduction in prediction errors up to 10%. Moreover, a case study further validates that our model captures underlying physical processes of particle movement and generates accurate predictions with real physical meaning.

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.

Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents substantial advancements in the TorchMD-Net software, a pivotal step forward in the shift from conventional force fields to neural network-based potentials. The evolution of TorchMD-Net into a more comprehensive and versatile framework is highlighted, incorporating cutting-edge architectures such as TensorNet. This transformation is achieved through a modular design approach, encouraging customized applications within the scientific community. The most notable enhancement is a significant improvement in computational efficiency, achieving a very remarkable acceleration in the computation of energy and forces for TensorNet models, with performance gains ranging from 2-fold to 10-fold over previous iterations. Other enhancements include highly optimized neighbor search algorithms that support periodic boundary conditions and the smooth integration with existing molecular dynamics frameworks. Additionally, the updated version introduces the capability to integrate physical priors, further enriching its application spectrum and utility in research. The software is available at https://github.com/torchmd/torchmd-net.

Chaos and unpredictability are traditionally synonymous, yet large-scale machine learning methods recently have demonstrated a surprising ability to forecast chaotic systems well beyond typical predictability horizons. However, recent works disagree on whether specialized methods grounded in dynamical systems theory, such as reservoir computers or neural ordinary differential equations, outperform general-purpose large-scale learning methods such as transformers or recurrent neural networks. These prior studies perform comparisons on few individually-chosen chaotic systems, thereby precluding robust quantification of how statistical modeling choices and dynamical invariants of different chaotic systems jointly determine empirical predictability. Here, we perform the largest to-date comparative study of forecasting methods on the classical problem of forecasting chaos: we benchmark 24 state-of-the-art forecasting methods on a crowdsourced database of 135 low-dimensional systems with 17 forecast metrics. We find that large-scale, domain-agnostic forecasting methods consistently produce predictions that remain accurate up to two dozen Lyapunov times, thereby accessing a new long-horizon forecasting regime well beyond classical methods. We find that, in this regime, accuracy decorrelates with classical invariant measures of predictability like the Lyapunov exponent. However, in data-limited settings outside the long-horizon regime, we find that physics-based hybrid methods retain a comparative advantage due to their strong inductive biases.

In this paper, we propose a probabilistic physics-guided framework, termed Physics-guided Deep Markov Model (PgDMM). The framework targets the inference of the characteristics and latent structure of nonlinear dynamical systems from measurement data, where exact inference of latent variables is typically intractable. A recently surfaced option pertains to leveraging variational inference to perform approximate inference. In such a scheme, transition and emission functions of the system are parameterized via feed-forward neural networks (deep generative models). However, due to the generalized and highly versatile formulation of neural network functions, the learned latent space often lacks physical interpretation and structured representation. To address this, we bridge physics-based state space models with Deep Markov Models, thus delivering a hybrid modeling framework for unsupervised learning and identification of nonlinear dynamical systems. The proposed framework takes advantage of the expressive power of deep learning, while retaining the driving physics of the dynamical system by imposing physics-driven restrictions on the side of the latent space. We demonstrate the benefits of such a fusion in terms of achieving improved performance on illustrative simulation examples and experimental case studies of nonlinear systems. Our results indicate that the physics-based models involved in the employed transition and emission functions essentially enforce a more structured and physically interpretable latent space, which is essential for enhancing and generalizing the predictive capabilities of deep learning-based models.

The use of machine learning algorithms to investigate phase transitions in physical systems is a valuable way to better understand the characteristics of these systems. Neural networks have been used to extract information of phases and phase transitions directly from many-body configurations. However, one limitation of neural networks is that they require the definition of the model architecture and parameters previous to their application, and such determination is itself a difficult problem. In this paper, we investigate for the first time the relationship between the accuracy of neural networks for information of phases and the network configuration (that comprises the architecture and hyperparameters). We formulate the phase analysis as a regression task, address the question of generating data that reflects the different states of the physical system, and evaluate the performance of neural architecture search for this task. After obtaining the optimized architectures, we further implement smart data processing and analytics by means of neuron coverage metrics, assessing the capability of these metrics to estimate phase transitions. Our results identify the neuron coverage metric as promising for detecting phase transitions in physical systems.

Novel machine learning methods for tabular data generation are often developed on small datasets which do not match the scale required for scientific applications. We investigate a recent proposal to use XGBoost as the function approximator in diffusion and flow-matching models on tabular data, which proved to be extremely memory intensive, even on tiny datasets. In this work, we conduct a critical analysis of the existing implementation from an engineering perspective, and show that these limitations are not fundamental to the method; with better implementation it can be scaled to datasets 370x larger than previously used. Our efficient implementation also unlocks scaling models to much larger sizes which we show directly leads to improved performance on benchmark tasks. We also propose algorithmic improvements that can further benefit resource usage and model performance, including multi-output trees which are well-suited to generative modeling. Finally, we present results on large-scale scientific datasets derived from experimental particle physics as part of the Fast Calorimeter Simulation Challenge. Code is available at https://github.com/layer6ai-labs/calo-forest.

This work aims to develop a method based on a structurally reliable ice model and a statistically and physico-chemically robust approach for BE distribution inference, with the aim to be applicable to various relevant interstellar species. A multiscale computational approach is presented, with a Molecular Dynamics (MD) Heat & Quench protocol for the amorphous water ice model, and an ONIOM(B3LYP-D3(BJ)/6-311+G**:GFN2-xtb) scheme for the BE inference, with a prime emphasis onto the BE/real system size convergence. The sampling of the binding configurations is twofold, exploring both regularly spaced binding sites, as well as various adsorbate-to-substrate orientations on each locally distinct site. This second source of BE diversity accounts for the local roughness of the potential energy landscape of the substrate. Three different adsorbate test cases are considered, i.e. NH3, CO and CH4, owing to their significance in dust icy mantles, and their distinct binding behavior with water ices. The BE distributions for NH3, CO and CH4 have been inferred, with converged statistics. The distribution for NH3 is better represented by a double Gaussian component profile. Three starting adsorbate orientations per site are required to reach convergence for both Gaussian components of NH3, while 2 orientations are sufficient for CO, and one unique for CH4 (symmetric). Further geometrical and molecular surrounding insights have been provided. These results encompass previously reported results.

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.

Deep neural networks (DNN) have shown great capacity of modeling a dynamical system; nevertheless, they usually do not obey physics constraints such as conservation laws. This paper proposes a new learning framework named ConCerNet to improve the trustworthiness of the DNN based dynamics modeling to endow the invariant properties. ConCerNet consists of two steps: (i) a contrastive learning method to automatically capture the system invariants (i.e. conservation properties) along the trajectory observations; (ii) a neural projection layer to guarantee that the learned dynamics models preserve the learned invariants. We theoretically prove the functional relationship between the learned latent representation and the unknown system invariant function. Experiments show that our method consistently outperforms the baseline neural networks in both coordinate error and conservation metrics by a large margin. With neural network based parameterization and no dependence on prior knowledge, our method can be extended to complex and large-scale dynamics by leveraging an autoencoder.

Advancements in space telescopes have opened new avenues for gathering vast amounts of data on exoplanet atmosphere spectra. However, accurately extracting chemical and physical properties from these spectra poses significant challenges due to the non-linear nature of the underlying physics. This paper presents novel machine learning models developed by the AstroAI team for the Ariel Data Challenge 2023, where one of the models secured the top position among 293 competitors. Leveraging Normalizing Flows, our models predict the posterior probability distribution of atmospheric parameters under different atmospheric assumptions. Moreover, we introduce an alternative model that exhibits higher performance potential than the winning model, despite scoring lower in the challenge. These findings highlight the need to reevaluate the evaluation metric and prompt further exploration of more efficient and accurate approaches for exoplanet atmosphere spectra analysis. Finally, we present recommendations to enhance the challenge and models, providing valuable insights for future applications on real observational data. These advancements pave the way for more effective and timely analysis of exoplanet atmospheric properties, advancing our understanding of these distant worlds.

We present the new public version of the KETJU supermassive black hole (SMBH) dynamics module, as implemented into GADGET-4. KETJU adds a small region around each SMBH where the dynamics of the SMBHs and stellar particles are integrated using an algorithmically regularised integrator instead of the leapfrog integrator with gravitational softening used by GADGET-4. This enables modelling SMBHs as point particles even during close interactions with stellar particles or other SMBHs, effectively removing the spatial resolution limitation caused by gravitational softening. KETJU also includes post-Newtonian corrections, which allows following the dynamics of SMBH binaries to sub-parsec scales and down to tens of Schwarzschild radii. Systems with multiple SMBHs are also supported, with the code also including the leading non-linear cross terms that appear in the post-Newtonian equations for such systems. We present tests of the code showing that it correctly captures, at sufficient mass resolution, the sinking driven by dynamical friction and binary hardening driven by stellar scattering. We also present an example application demonstrating how the code can be applied to study the dynamics of SMBHs in mergers of multiple galaxies and the effect they have on the properties of the surrounding galaxy. We expect that the presented KETJU SMBH dynamics module can also be straightforwardly incorporated into other codes similar to GADGET-4, which would allow coupling small-scale SMBH dynamics to the rich variety of galactic physics models that exist in the literature.