Related papers: Improving the Stability of GNN Force Field Models …

For the convolutional neural network (CNN) used for pattern classification, the training loss function is usually applied to the final output of the network, except for some regularization constraints on the network parameters. However,…

Accurate multivariate time series forecasting hinges on inter-series correlations, which often evolve in complex ways across different temporal scales. Existing methods are limited in modeling these multi-scale dependencies and struggle to…

Memory-based Temporal Graph Neural Networks (MTGNNs) are a class of temporal graph neural networks that utilize a node memory module to capture and retain long-term temporal dependencies, leading to superior performance compared to…

The deep neural network multigrid solver (DNN-MG) combines a coarse-grid finite element simulation with a deep neural network that corrects the solution on finer grid levels, thereby improving the computational efficiency. In this work, we…

This work proposes a hybrid modeling framework based on recurrent neural networks (RNNs) and the finite element (FE) method to approximate model discrepancies in time dependent, multi-fidelity problems, and use the trained hybrid models to…

Many scientific and engineering processes produce spatially unstructured data. However, most data-driven models require a feature matrix that enforces both a set number and order of features for each sample. They thus cannot be easily…

The staleness problem is a well-known problem when working with dynamic data, due to the absence of events for a long time. Since the memory of the node is updated only when the node is involved in an event, its memory becomes stale.…

This article proposes a model-based deep reinforcement learning (DRL) method to design emergency control strategies for short-term voltage stability problems in power systems. Recent advances show promising results in model-free DRL-based…

In this paper, we study the fundamental statistical efficiency of Reinforcement Learning in Mean-Field Control (MFC) and Mean-Field Game (MFG) with general model-based function approximation. We introduce a new concept called Mean-Field…

Graph Neural Networks (GNNs) became useful for learning on non-Euclidean data. However, their best performance depends on choosing the right model architecture and the training objective, also called the loss function. Researchers have…

Multimode fiber (MMF) imaging aided by machine learning holds promise for numerous applications, including medical endoscopy. A key challenge for this technology is the sensitivity of modal transmission characteristics to environmental…

Graph Neural Networks (GNNs) have shown great superiority on non-Euclidean graph data, achieving ground-breaking performance on various graph-related tasks. As a practical solution to train GNN on large graphs with billions of nodes and…

With rapid progress in deep learning, neural networks have been widely used in scientific research and engineering applications as surrogate models. Despite the great success of neural networks in fitting complex systems, two major…

Graph neural networks (GNNs) have recently emerged as a promising learning paradigm in learning graph-structured data and have demonstrated wide success across various domains such as recommendation systems, social networks, and electronic…

Modeling protective relays is crucial for performing accurate stability studies as they play a critical role in defining the dynamic responses of power systems during disturbances. Nevertheless, due to the current limitations of stability…

As neural networks grow in scale, their training becomes both computationally demanding and rich in dynamics. Amidst the flourishing interest in these training dynamics, we present a novel observation: Parameters during training exhibit…

Chemistry Foundation Models (CFMs) that leverage Graph Neural Networks (GNNs) operating on 3D molecular graph structures are becoming indispensable tools for computational chemists and materials scientists. These models facilitate the…

This paper proposes a scenario-based functional testing approach for enhancing the performance of machine learning (ML) applications. The proposed method is an iterative process that starts with testing the ML model on various scenarios to…

This paper is concerned with multi-modal data fusion (MMDF) under unexpected modality failures in nonlinear non-Gaussian dynamic processes. An efficient framework to tackle this problem is proposed. In particular, a notion termed modality…

Graph convolutional neural networks (GCNNs) are nonlinear processing tools to learn representations from network data. A key property of GCNNs is their stability to graph perturbations. Current analysis considers deterministic perturbations…