相关论文: Ewald-based Long-Range Message Passing for Molecul…

We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

Message passing neural networks iteratively generate node embeddings by aggregating information from neighboring nodes. With increasing depth, information from more distant nodes is included. However, node embeddings may be unable to…

Most Graph Neural Networks (GNNs) operate at the first-order scale, even though multi-scale representations are known to be crucial in domains such as image classification. In this work, we investigate whether GNNs can similarly benefit…

The accurate description of electrostatic interactions remains a challenging problem for fitted potential-energy functions. The commonly used fixed partial-charge approximation fails to reproduce the electrostatic potential at short range…

Recent research in the field of graph neural network (GNN) has identified a critical issue known as "over-squashing," resulting from the bottleneck phenomenon in graph structures, which impedes the propagation of long-range information.…

We introduce a message-passing-neural-network-based wave function Ansatz to simulate extended, strongly interacting fermions in continuous space. Symmetry constraints, such as continuous translation symmetries, can be readily embedded in…

Graph Neural Networks (GNNs) are routinely used in molecular physics, social sciences, and economics to model many-body interactions in graph-like systems. However, GNNs are inherently local and can suffer from information flow bottlenecks.…

Multi-Agent Reinforcement Learning (MARL) struggles with sample inefficiency and poor generalization [1]. These challenges are partially due to a lack of structure or inductive bias in the neural networks typically used in learning the…

Deploying graph neural networks (GNNs) on whole-graph classification or regression tasks is known to be challenging: it often requires computing node features that are mindful of both local interactions in their neighbourhood and the global…

The mechanism of message passing in graph neural networks (GNNs) is still mysterious. Apart from convolutional neural networks, no theoretical origin for GNNs has been proposed. To our surprise, message passing can be best understood in…

Molecular dynamics (MD) simulations are a central tool in science and engineering enabling the study of dynamical behavior and the link between microscopic structure and macroscopic function. Their high computational cost, however, has…

The random batch Ewald (RBE) is an efficient and accurate method for molecular dynamics (MD) simulations of physical systems at the nano-/micro- scale. The method shows great potential to solve the computational bottleneck of long-range…

We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combination of screening Gaussian charge distributions instead of…

We study the generalization capabilities of Message Passing Neural Networks (MPNNs), a prevalent class of Graph Neural Networks (GNN). We derive generalization bounds specifically for MPNNs with normalized sum aggregation and mean…

Machine learned interatomic potentials, particularly equivariant message-passing (MP) models, have demonstrated high fidelity in representing first-principles data, revolutionizing computational studies in materials science, biophysics, and…

With the increasing use of Graph Neural Networks (GNNs) in critical real-world applications, several post hoc explanation methods have been proposed to understand their predictions. However, there has been no work in generating explanations…

Graph learning tasks often hinge on identifying key substructure patterns -- such as triadic closures in social networks or benzene rings in molecular graphs -- that underpin downstream performance. However, most existing graph neural…

End-to-End (E2E) unrolled optimization frameworks show promise for Magnetic Resonance (MR) image recovery, but suffer from high memory usage during training. In addition, these deterministic approaches do not offer opportunities for…

ChebNet, one of the earliest spectral GNNs, has largely been overshadowed by Message Passing Neural Networks (MPNNs), which gained popularity for their simplicity and effectiveness in capturing local graph structure. Despite their success,…