相关论文: Unified Graph Neural Network Force-field for the P…

In context of the universal presence of defects in additively manufactured (AM) metals, efficient computational tools are required to rapidly screen AM microstructures for mechanical integrity. To this end, a deep learning approach is used…

This study introduces a novel AI force field, namely graph-based pre-trained transformer force field (GPTFF), which can simulate arbitrary inorganic systems with good precision and generalizability. Harnessing a large trove of the data and…

The work function and cleavage energy of a surface are critical properties that determine the viability of materials in electronic emission applications, semiconductor devices, and heterogeneous catalysis. While first principles…

Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…

Machine learning interatomic potentials (MLIPs) have transformed materials discovery by leveraging graph neural networks (GNNs) to predict material properties with near density functional theory (DFT) accuracy. While large-scale pretrained…

This study proposes a Physics-Informed Neural Network (PINN) framework to predict the low-cycle fatigue (LCF) life of irradiated austenitic and ferritic/martensitic (F/M) steels used in nuclear reactors. These materials undergo cyclic…

The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical force-fields (FF), and machine learning…

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

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…

Scalable and symmetry-consistent force-field models are essential for extending quantum-accurate simulations to large spatiotemporal scales. While descriptor-based neural networks can incorporate lattice symmetries through carefully…

One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…

Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fraction of the computational cost. However, several challenges…

Alumina and aluminum oxyhydroxides underpin chemical-engineering technologies from heterogeneous catalysis, corrosion protection, functional coatings, energy-storage devices, to biomedical components. Yet molecular models that predictively…

The recently proposed crystal graph convolutional neural network (CGCNN) offers a highly versatile and accurate machine learning (ML) framework by learning material properties directly from graph-like representations of crystal structures…

Many scientific and engineering processes produce spatially unstructured data. However, most data-driven models require a feature matrix that enforces both a set number and order of features for each sample. They thus cannot be easily…

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…

Drug-drug interactions are preventable causes of medical injuries and often result in doctor and emergency room visits. Computational techniques can be used to predict potential drug-drug interactions. We approach the drug-drug interaction…

Modern machine learning force fields (ML-FF) are able to yield energy and force predictions at the accuracy of high-level $ab~initio$ methods, but at a much lower computational cost. On the other hand, classical molecular mechanics force…

Machine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular dynamics scales. Yet their rapid rise raises a key question:…

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom…