相关论文: Scaling Laws of Graph Neural Networks for Atomisti…

Graph neural networks (GNNs) have emerged as a powerful model to capture critical graph patterns. Instead of treating them as black boxes in an end-to-end fashion, attempts are arising to explain the model behavior. Existing works mainly…

Graphical models capture relations between entities in a wide range of applications including social networks, biology, and natural language processing, among others. Graph neural networks (GNN) are neural models that operate over graphs,…

Graph neural networks (GNN) represent an emerging line of deep learning models that operate on graph structures. It is becoming more and more popular due to its high accuracy achieved in many graph-related tasks. However, GNN is not as well…

Graph Neural Networks (GNNs) have become a central tool for learning on graph-structured data, yet their applicability to real-world systems remains limited by key challenges such as scalability, temporality, directionality, data…

Graph neural networks (GNNs) are designed to process data associated with graphs. They are finding an increasing range of applications; however, as with other modern machine learning techniques, their theoretical understanding is limited.…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Large language models with a huge number of parameters, when trained on near internet-sized number of tokens, have been empirically shown to obey neural scaling laws: specifically, their performance behaves predictably as a power law in…

Graph network-based simulators (GNS) have demonstrated strong potential for learning particle-based physics (such as fluids, deformable solids, and granular flows) while generalizing to unseen geometries due to their inherent inductive…

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

Graph neural networks (GNNs) have emerged as one of the most effective ML techniques for drug effect prediction from drug molecular graphs. Despite having immense potential, GNN models lack performance when using datasets that contain…

Large Language Models (LLMs) have significantly advanced code analysis tasks, yet they struggle to detect malicious behaviors fragmented across files, whose intricate dependencies easily get lost in the vast amount of benign code. We…

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

Large-scale graph training is a notoriously challenging problem for graph neural networks (GNNs). Due to the nature of evolving graph structures into the training process, vanilla GNNs usually fail to scale up, limited by the GPU memory…

Graph Neural Networks (GNNs) have become the state-of-the-art method for many applications on graph structured data. GNNs are a model for graph representation learning, which aims at learning to generate low dimensional node embeddings that…

Graph Neural Networks (GNNs) have shown promising results in modeling graphs in various tasks. The training of GNNs, especially on specialized tasks such as bioinformatics, demands extensive expert annotations, which are expensive and…

Graph neural networks (GNNs) are often trained on individual datasets, requiring specialized models and significant hyperparameter tuning due to the unique structures and features of each dataset. This approach limits the scalability and…

From designing architected materials to connecting mechanical behavior across scales, computational modeling is a critical tool in solid mechanics. Recently, there has been a growing interest in using machine learning to reduce the…

The emergence of large-scale pre-trained language models has revolutionized various AI research domains. Transformers-based Large Language Models (LLMs) have gradually replaced CNNs and RNNs to unify fields of computer vision and natural…

Graph neural networks (GNNs) are widely applied in graph data modeling. However, existing GNNs are often trained in a task-driven manner that fails to fully capture the intrinsic nature of the graph structure, resulting in sub-optimal node…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…