相关论文: Accelerated Data-Driven Discovery and Screening of…

Graph neural networks (GNNs) have been shown to be astonishingly capable models for molecular property prediction, particularly as surrogates for expensive density functional theory calculations of relaxed energy for novel material…

Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the…

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

High-throughput screening has become one of the major strategies for the discovery of novel functional materials. However, its effectiveness is severely limited by the lack of quantity and diversity of known materials deposited in the…

Two-dimensional (2D) crystals are attracting growing interest in various research fields such as engineering, physics, chemistry, pharmacy and biology owing to their low dimensionality and dramatic change of properties compared to the bulk…

This paper presents a novel approach to credit risk prediction by employing Graph Convolutional Neural Networks (GCNNs) to assess the creditworthiness of borrowers. Leveraging the power of big data and artificial intelligence, the proposed…

Deep learning tools are being used extensively in high energy physics and are becoming central in the reconstruction of neutrino interactions in particle detectors. In this work, we report on the performance of a graph neural network in…

Graph transformer networks (GTN) are a variant of graph convolutional networks (GCN) that are targeted to heterogeneous graphs in which nodes and edges have associated type information that can be exploited to improve inference accuracy.…

In an effort to develop a rapid, reliable, and cost-effective method for predicting the structure of single-phase high entropy alloys, a Graph Neural Network (ALIGNN-FF) based approach was introduced. This method was successfully tested on…

The first provably efficient algorithm for learning graph neural networks (GNNs) with one hidden layer for node information convolution is provided in this paper. Two types of GNNs are investigated, depending on whether labels are attached…

Neural architecture search (NAS) automatically finds the best task-specific neural network topology, outperforming many manual architecture designs. However, it can be prohibitively expensive as the search requires training thousands of…

Magnetic moments near zigzag edges in graphene allow complex nanostructures with customised spin properties to be realised. However, computational costs restrict theoretical investigations to small or perfectly periodic structures. Here we…

This paper presents a 1-D convolutional graph neural network for fault detection in microgrids. The combination of 1-D convolutional neural networks (1D-CNN) and graph convolutional networks (GCN) helps extract both spatial-temporal…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…

We train deep learning models on thousands of galaxy catalogues from the state-of-the-art hydrodynamic simulations of the CAMELS project to perform regression and inference. We employ Graph Neural Networks (GNNs), architectures designed to…

Recent advances in machine learning have demonstrated an enormous utility of deep learning approaches, particularly Graph Neural Networks (GNNs) for materials science. These methods have emerged as powerful tools for high-throughput…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

We propose a mask pretraining method for Graph Neural Networks (GNNs) to improve their performance on fitting potential energy surfaces, particularly in water systems. GNNs are pretrained by recovering spatial information related to…

Protein dynamics play a crucial role in many biological processes and drug interactions. However, measuring, and simulating protein dynamics is challenging and time-consuming. While machine learning holds promise in deciphering the…