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Simulating fluid-granular flows is crucial for understanding natural disasters, industrial processes, and visually realistic phenomena in computer graphics. These systems are challenging to simulate because of the strong nonlinear coupling…

We propose the GENERIC formalism informed neural networks (GFINNs) that obey the symmetric degeneracy conditions of the GENERIC formalism. GFINNs comprise two modules, each of which contains two components. We model each component using a…

Accurate models are essential for design, performance prediction, control, and diagnostics in complex engineering systems. Physics-based models excel during the design phase but often become outdated during system deployment due to changing…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

Graph neural networks (GNNs) are widely used for learning node embeddings in graphs, typically adopting a message-passing scheme. This approach, however, leads to the neighbor explosion problem, with exponentially growing computational and…

Numerical modeling of polycrystal plasticity is computationally intensive. We employ Graph Neural Networks (GNN) to predict stresses on complex geometries for polycrystal plasticity from Finite Element Method (FEM) simulations. We present a…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

Flow matching (FM) is a family of training algorithms for fitting continuous normalizing flows (CNFs). Conditional flow matching (CFM) exploits the fact that the marginal vector field of a CNF can be learned by fitting least-squares…

Normalization is known to help the optimization of deep neural networks. Curiously, different architectures require specialized normalization methods. In this paper, we study what normalization is effective for Graph Neural Networks (GNNs).…

Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…

Graph Neural Networks (GNNs) have emerged as a prominent research topic in the field of machine learning. Existing GNN models are commonly categorized into two types: spectral GNNs, which are designed based on polynomial graph filters, and…

In recent years, Graph Neural Networks (GNNs) have achieved remarkable success in many graph mining tasks. However, scaling them to large graphs is challenging due to the high computational and storage costs of repeated feature propagation…

Large neural networks achieve state-of-the-art performance on many tasks, yet their sheer size hinders deployment on resource-constrained devices. Among existing compression approaches, cross-layer parameter sharing remains relatively…

Graph Neural Networks (GNNs) are powerful tools for learning graph-structured data, but their scalability is hindered by inefficient mini-batch generation, data transfer bottlenecks, and costly inter-GPU synchronization. Existing training…

A long-standing goal in deep learning has been to characterize the learning behavior of black-box models in a more interpretable manner. For graph neural networks (GNNs), considerable advances have been made in formalizing what functions…

Graph Neural Networks (GNNs) are powerful models for graph-structured data, with broad applications. However, the interplay between GNN parameter optimization, expressivity, and generalization remains poorly understood. We address this by…

Granular media (e.g., cereal grains, plastic resin pellets, and pills) are ubiquitous in robotics-integrated industries, such as agriculture, manufacturing, and pharmaceutical development. This prevalence mandates the accurate and efficient…

Likelihood based-learning of graphical models faces challenges of computational-complexity and robustness to model mis-specification. This paper studies methods that fit parameters directly to maximize a measure of the accuracy of predicted…

Gaussian processes (GPs) are a popular model for spatially referenced data and allow descriptive statements, predictions at new locations, and simulation of new fields. Often a few parameters are sufficient to parameterize the covariance…

State-space models (SSM) are central to describe time-varying complex systems in countless signal processing applications such as remote sensing, networks, biomedicine, and finance to name a few. Inference and prediction in SSMs are…