Latent-variable energy-based models (LV-EBMs) assign a single normalized energy to joint pairs of observed data and latent variables, offering expressive generative modeling while capturing hidden structure. We recast maximum-likelihood training as a saddle problem over distributions on the latent and joint manifolds and view the inner updates as coupled Wasserstein gradient flows. The resulting algorithm alternates overdamped Langevin updates for a joint negative pool and for conditional latent particles with stochastic parameter ascent, requiring no discriminator or auxiliary networks. We prove existence and convergence under standard smoothness and dissi-pativity assumptions, with decay rates in KL divergence and Wasserstein-2 distance. The saddle-point view further yields an ELBO strictly tighter than bounds obtained with restricted amortized posteriors. Our method is evaluated on numerical approximations of physical systems and performs competitively against comparable approaches.

Learning-based simulators show great potential for simulating particle dynamics when 3D groundtruth is available, but per-particle correspondences are not always accessible. The development of neural rendering presents a new solution to this field to learn 3D dynamics from 2D images by inverse rendering. However, existing approaches still suffer from ill-posed natures resulting from the 2D to 3D uncertainty, for example, specific 2D images can correspond with various 3D particle distributions. To mitigate such uncertainty, we consider a conventional, mechanically interpretable framework as the physical priors and extend it to a learning-based version. In brief, we incorporate the learnable graph kernels into the classic Discrete Element Analysis (DEA) framework to implement a novel mechanics-informed network architecture.

Increasing HPC cluster sizes and large-scale simulations that produce petabytes of data per run, create massive IO and storage challenges for analysis. Deep learning-based techniques, in particular, make use of these amounts of domain data to extract patterns that help build scientific understanding. Here, we demonstrate a streaming workflow in which simulation data is streamed directly to a machine-learning (ML) framework, circumventing the file system bottleneck. Data is transformed in transit, asynchronously to the simulation and the training of the model. With the presented workflow, data operations can be performed in common and easy-to-use programming languages, freeing the application user from adapting the application output routines. As a proof-of-concept we consider a GPU accelerated particle-in-cell (PIConGPU) simulation of the Kelvin- Helmholtz instability (KHI). We employ experience replay to avoid catastrophic forgetting in learning from this non-steady process in a continual manner. We detail challenges addressed while porting and scaling to Frontier exascale system.

Learning-based simulators show great potential for simulating particle dynamics when 3D groundtruth is available, but per-particle correspondences are not always accessible. The development of neural rendering presents a new solution to this field to learn 3D dynamics from 2D images by inverse rendering. However, existing approaches still suffer from ill-posed natures resulting from the 2D to 3D uncertainty, for example, specific 2D images can correspond with various 3D particle distributions. To mitigate such uncertainty, we consider a conventional, mechanically interpretable framework as the physical priors and extend it to a learning-based version. In brief, we incorporate the learnable graph kernels into the classic Discrete Element Analysis (DEA) framework to implement a novel mechanics-integrated learning system. In this case, the graph network kernels are only used for approximating some specific mechanical operators in the DEA framework rather than the whole dynamics mapping. By integrating the strong physics priors, our methods can effectively learn the dynamics of various materials from the partial 2D observations in a unified manner. Experiments show that our approach outperforms other learned simulators by a large margin in this context and is robust to different renderers, fewer training samples, and fewer camera views.

Training nonlinear parametrizations such as deep neural networks to numerically approximate solutions of partial differential equations is often based on minimizing a loss that includes the residual, which is analytically available in limited settings only. At the same time, empirically estimating the training loss is challenging because residuals and related quantities can have high variance, especially for transport-dominated and high-dimensional problems that exhibit local features such as waves and coherent structures. Thus, estimators based on data samples from un-informed, uniform distributions are inefficient. This work introduces Neural Galerkin schemes that estimate the training loss with data from adaptive distributions, which are empirically represented via ensembles of particles. The ensembles are actively adapted by evolving the particles with dynamics coupled to the nonlinear parametrizations of the solution fields so that the ensembles remain informative for estimating the training loss. Numerical experiments indicate that few dynamic particles are sufficient for obtaining accurate empirical estimates of the training loss, even for problems with local features and with high-dimensional spatial domains.

The stochastic heavy ball method (SHB), also known as stochastic gradient descent (SGD) with Polyak's momentum, is widely used in training neural networks. However, despite the remarkable success of such algorithm in practice, its theoretical characterization remains limited. In this paper, we focus on neural networks with two and three layers and provide a rigorous understanding of the properties of the solutions found by SHB: \emph{(i)} stability after dropping out part of the neurons, \emph{(ii)} connectivity along a low-loss path, and \emph{(iii)} convergence to the global optimum. To achieve this goal, we take a mean-field view and relate the SHB dynamics to a certain partial differential equation in the limit of large network widths. This mean-field perspective has inspired a recent line of work focusing on SGD while, in contrast, our paper considers an algorithm with momentum. More specifically, after proving existence and uniqueness of the limit differential equations, we show convergence to the global optimum and give a quantitative bound between the mean-field limit and the SHB dynamics of a finite-width network. Armed with this last bound, we are able to establish the dropout-stability and connectivity of SHB solutions.

We present a physics-constrained neural network (PCNN) approach to solving Maxwell's equations for the electromagnetic fields of intense relativistic charged particle beams. We create a 3D convolutional PCNN to map time-varying current and charge densities J(r,t) and p(r,t) to vector and scalar potentials A(r,t) and V(r,t) from which we generate electromagnetic fields according to Maxwell's equations: B=curl(A), E=-div(V)-dA/dt. Our PCNNs satisfy hard constraints, such as div(B)=0, by construction. Soft constraints push A and V towards satisfying the Lorenz gauge.

Energy-based modeling is a promising approach to unsupervised learning, which yields many downstream applications from a single model. The main difficulty in learning energy-based models with the "contrastive approaches" is the generation of samples from the current energy function at each iteration. Many advances have been made to accomplish this subroutine cheaply. Nevertheless, all such sampling paradigms run MCMC targeting the current model, which requires infinitely long chains to generate samples from the true energy distribution and is problematic in practice. This paper proposes an alternative approach to getting these samples and avoiding crude MCMC sampling from the current model. We accomplish this by viewing the evolution of the modeling distribution as (i) the evolution of the energy function, and (ii) the evolution of the samples from this distribution along some vector field. We subsequently derive this time-dependent vector field such that the particles following this field are approximately distributed as the current density model. Thereby we match the evolution of the particles with the evolution of the energy function prescribed by the learning procedure. Importantly, unlike Monte Carlo sampling, our method targets to match the current distribution in a finite time. Finally, we demonstrate its effectiveness empirically compared to MCMC-based learning methods.

In this paper, we introduce two algorithms for neural architecture search (NASGD and NASAGD) following the theoretical work by two of the authors [4], which aimed at introducing the conceptual basis for new notions of traditional and accelerated gradient descent algorithms for the optimization of a function on a semi-discrete space using ideas from optimal transport theory. Our methods, which use the network morphism framework introduced in [3] as a baseline, can analyze forty times as many architectures as the hill climbing methods [3, 11] while using the same computational resources and time and achieving comparable levels of accuracy.

We consider learning two layer neural networks using stochastic gradient descent. The mean-field description of this learning dynamics approximates the evolution of the network weights by an evolution in the space of probability distributions in $R^D$ (where $D$ is the number of parameters associated to each neuron). This evolution can be defined through a partial differential equation or, equivalently, as the gradient flow in the Wasserstein space of probability distributions. Earlier work shows that (under some regularity assumptions), the mean field description is accurate as soon as the number of hidden units is much larger than the dimension $D$. In this paper we establish stronger and more general approximation guarantees. First of all, we show that the number of hidden units only needs to be larger than a quantity dependent on the regularity properties of the data, and independent of the dimensions. Next, we generalize this analysis to the case of unbounded activation functions, which was not covered by earlier bounds. We extend our results to noisy stochastic gradient descent. Finally, we show that kernel ridge regression can be recovered as a special limit of the mean field analysis.