相关论文: Using GNN property predictors as molecule generato…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs…

Graph neural networks (GNN) are a promising tool to predict magnetic properties of large multi-grain structures, which can speed up the search for rare-earth free permanent magnets. In this paper, we use our magnetic simulation data to…

Pattern recognition problems in high energy physics are notably different from traditional machine learning applications in computer vision. Reconstruction algorithms identify and measure the kinematic properties of particles produced in…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality…

Generating molecular graphs is a challenging task due to their discrete nature and the competitive objectives involved. Diffusion models have emerged as SOTA approaches in data generation across various modalities. For molecular graphs,…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…

Machine learning methods have a long history of applications in high energy physics (HEP). Recently, there is a growing interest in exploiting these methods to reconstruct particle signatures from raw detector data. In order to benefit from…

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…

Graph Drawing techniques have been developed in the last few years with the purpose of producing aesthetically pleasing node-link layouts. Recently, the employment of differentiable loss functions has paved the road to the massive usage of…

A fast and accurate predictive tool for polymer properties is demanding and will pave the way to iterative inverse design. In this work, we apply graph convolutional neural networks (GCNN) to predict the dielectric constant and energy…

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…