Related papers: Generalizability of Graph Neural Network Force Fie…

We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…

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…

Condense phase molecular systems organize in wide range of distinct molecular configurations, including amorphous melt and glass as well as crystals often exhibiting polymorphism, that originate from their intricate intra- and…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…

Multiplex graphs, with multiple edge types (graph views) among common nodes, provide richer structural semantics and better modeling capabilities. Multiplex Graph Neural Networks (MGNNs), typically comprising view-specific GNNs and a…

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…

Learning on Graphs has attracted immense attention due to its wide real-world applications. The most popular pipeline for learning on graphs with textual node attributes primarily relies on Graph Neural Networks (GNNs), and utilizes shallow…

This study presents a long-range descriptor for machine learning force fields (MLFFs) that maintains translational and rotational symmetry, similar to short-range descriptors while being able to incorporate long-range electrostatic…

Functional groups (FGs) are molecular substructures that are served as a foundation for analyzing and predicting chemical properties of molecules. Automatic discovery of FGs will impact various fields of research, including medicinal…

We present an approach to generate machine-learned force fields (MLFF) with beyond density functional theory (DFT) accuracy. Our approach combines on-the-fly active learning and $\Delta$-machine learning in order to generate an MLFF for…

The tradeoff between precision and performance in molecular simulations can nowadays be addressed by machine-learned force fields (MLFF), which combine \textit{ab initio} accuracy with force field numerical efficiency. Different from…

Many real-world ubiquitous applications, such as parking recommendations and air pollution monitoring, benefit significantly from accurate long-term spatio-temporal forecasting (LSTF). LSTF makes use of long-term dependency between spatial…

Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…

A long-standing goal in deep learning has been to characterize the learning behavior of black-box models in a more interpretable manner. For graph neural networks (GNNs), considerable advances have been made in formalizing what functions…

Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning models. While most existing GNN models for…

We introduce a machine-learning framework termed coarse-grained all-atom force field (CGAA-FF), which incorporates coarse-grained message passing within an all-atom force field using equivariant nature of graph models. The CGAA-FF model…

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…

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network…

The process of design and discovery of new materials can be significantly expedited and simplified if we can learn effectively from available data. Deep learning (DL) approaches have recently received a lot of interest for their ability to…