相关论文: Experimentally Accurate Graph Neural Network Predi…

We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…

We present a systematic investigation using graph neural networks (GNNs) to model organic chemical reactions. To do so, we prepared a dataset collection of four ubiquitous reactions from the organic chemistry literature. We evaluate seven…

Graph neural networks have recently become a standard method for analysing chemical compounds. In the field of molecular property prediction, the emphasis is now put on designing new model architectures, and the importance of atom…

Data-driven prediction of molecular properties presents unique challenges to the design of machine learning methods concerning data structure/dimensionality, symmetry adaption, and confidence management. In this paper, we present a…

Neural message passing on molecular graphs is one of the most promising methods for predicting formation energy and other properties of molecules and materials. In this work we extend the neural message passing model with an edge update…

According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…

The increasing CO2 level is a critical concern and suitable materials are needed to capture such gases from the environment. While experimental and conventional computational methods are useful in finding such materials, they are usually…

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…

Forecasting electricity demand is increasingly challenging as energy systems become more decentralized and intertwined with renewable sources. Graph Neural Networks (GNNs) have recently emerged as a powerful paradigm to model spatial…

Energy-based models for discrete domains, such as graphs, explicitly capture relative likelihoods, naturally enabling composable probabilistic inference tasks like conditional generation or enforcing constraints at test-time. However,…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

This work presents the use of graph learning for the prediction of multi-step experimental outcomes for applications across experimental research, including material science, chemistry, and biology. The viability of geometric learning for…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

Graphs can model real-world, complex systems by representing entities and their interactions in terms of nodes and edges. To better exploit the graph structure, graph neural networks have been developed, which learn entity and edge…

Predicting relaxed atomic structures of chemically complex materials remains a major computational challenge, particularly for high-entropy systems where traditional first-principles methods become prohibitively expensive. We introduce 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 refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

Recommender systems play a crucial role in alleviating information overload by providing personalized recommendations tailored to users' preferences and interests. Recently, Graph Neural Networks (GNNs) have emerged as a promising approach…

Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the…

Machine learning (ML) methods have drawn significant interest in material design and discovery. Graph neural networks (GNNs), in particular, have demonstrated strong potential for predicting material properties. The present study proposes a…