相关论文: Generalizability of Graph Neural Network Force Fie…

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,…

Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small-cell approach that combines attributes of both offline and…

Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…

This works investigates the generalization capabilities of MeshGraphNets (MGN) [Pfaff et al. Learning Mesh-Based Simulation with Graph Networks. ICML 2021] to unseen geometries for fluid dynamics, e.g. predicting the flow around a new…

Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…

Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…

Machine learning (ML) methods have become powerful tools for predicting material properties with near first-principles accuracy and vastly reduced computational cost. However, the performance of ML models critically depends on the quality,…

We present a formalism for developing cyclic and helical symmetry-informed machine learned force fields (MLFFs). In particular, employing the smooth overlap of atomic positions descriptors with the polynomial kernel method, we derive cyclic…

Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…

With the rapid advancement of machine learning techniques for materials simulations, machine-learned force fields (MLFFs) have become a powerful tool that complements first-principles calculations by enabling high-accuracy molecular…

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…

Graphs play an important role in representing complex relationships in various domains like social networks, knowledge graphs, and molecular discovery. With the advent of deep learning, Graph Neural Networks (GNNs) have emerged as a…

Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Numerical modeling of polycrystal plasticity is computationally intensive. We employ Graph Neural Networks (GNN) to predict stresses on complex geometries for polycrystal plasticity from Finite Element Method (FEM) simulations. We present a…

Foundation models, such as Large Language Models (LLMs) or Large Vision Models (LVMs), have emerged as one of the most powerful tools in the respective fields. However, unlike text and image data, graph data do not have a definitive…

Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can help to interpret experimental data and validate structural…

Graph-based neural networks and, specifically, message-passing neural networks (MPNNs) have shown great potential in predicting physical properties of solids. In this work, we train an MPNN to first classify materials through density…

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…