相关论文: Directional Message Passing for Molecular Graphs

Strategies to improve the predicting performance of Message-Passing Neural-Networks for molecular property predictions can be achieved by simplifying how the message is passed and by using descriptors that capture multiple aspects of…

Social networks represent a common form of interconnected data frequently depicted as graphs within the domain of deep learning-based inference. These communities inherently form dynamic systems, achieving stability through continuous…

We consider representation learning of 3D molecular graphs in which each atom is associated with a spatial position in 3D. This is an under-explored area of research, and a principled message passing framework is currently lacking. In this…

Graph neural networks (GNNs) have drawn increasing attention in recent years and achieved remarkable performance in many graph-based tasks, especially in semi-supervised learning on graphs. However, most existing GNNs are based on the…

Message passing neural networks have recently evolved into a state-of-the-art approach to representation learning on graphs. Existing methods perform synchronous message passing along all edges in multiple subsequent rounds and consequently…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Message passing neural networks (MPNNs) have emerged as go-to models for learning on graph-structured data in the past decade. Despite their effectiveness, most of such models still incur severe issues such as over-smoothing and…

The prosperity of computer vision (CV) and natural language procession (NLP) in recent years has spurred the development of deep learning in many other domains. The advancement in machine learning provides us with an alternative option…

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…

Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular…

Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Graph kernels have recently emerged as a promising approach for tackling the graph similarity and learning tasks at the same time. In this paper, we propose a general framework for designing graph kernels. The proposed framework capitalizes…

Despite the enormous success of graph neural networks (GNNs), most existing GNNs can only be applicable to undirected graphs where relationships among connected nodes are two-way symmetric (i.e., information can be passed back and forth).…

We propose a novel approach for performing convolution of signals on curved surfaces and show its utility in a variety of geometric deep learning applications. Key to our construction is the notion of directional functions defined on the…

Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are important for assessing confidence in predictions and enabling…

A fundamental computation for statistical inference and accurate decision-making is to compute the marginal probabilities or most probable states of task-relevant variables. Probabilistic graphical models can efficiently represent the…

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…

We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focus on regressing scalar quantities and derive tensorial…

Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation of motion with a numeric integrator. Due to physical constraints, the time step of the integrator need to be small to maintain sufficient…