相关论文: From electrons to phase diagrams with classical an…

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

At the heart of the flourishing field of machine learning potentials are graph neural networks, where deep learning is interwoven with physics-informed machine learning (PIML) architectures. Various PIML models, upon training with density…

Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…

Machine learning interatomic potentials (MLIPs) are changing atomistic simulations in the field of chemistry and materials science. However, constructing a single universal MLIP that can accurately model molecular and crystalline systems…

Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By training these potentials on data generated from ab initio…

The development of interatomic potentials that can accurately capture a wide range of physical phenomena and diverse environments is of significant interest, but it presents a formidable challenge. This challenge arises from the numerous…

A linear regression-based machine learned interatomic potential (MLIP) was developed for the silicon-carbon system. The MLIP was predominantly trained on structures discovered through a genetic algorithm, encompassing the entire…

As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…

Machine learning potentials (MLPs) have become indispensable for performing accurate large-scale atomistic simulations and predicting crystal structures. This study introduces the development of a polynomial MLP specifically for the ternary…

Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…

Machine learning interatomic potentials (MLIPs) enable more efficient molecular dynamics (MD) simulations with ab initio accuracy, which have been used in various domains of physical science. However, distribution shift between training and…

The advent of machine learning in materials science opens the way for exciting and ambitious simulations of large systems and long time scales with the accuracy of ab-initio calculations. Recently, several pre-trained universal machine…

Recent years have witnessed the fast development of machine learning potentials (MLPs) and their widespread applications in chemistry, physics, and material science. By fitting discrete ab initio data faithfully to continuous and…

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…

Nowadays, academic research relies not only on sharing with the academic community the scientific results obtained by research groups while studying certain phenomena, but also on sharing computer codes developed within the community. In…

The use of machine learning (ML) in chemical physics has enabled the construction of interatomic potentials having the accuracy of ab initio methods and a computational cost comparable to that of classical force fields. Training an ML model…

The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…

A Gaussian approximation machine learning interatomic potential for platinum is presented. It has been trained on DFT data computed for bulk, surfaces and nanostructured platinum, in particular nanoparticles. Across the range of tested…

Machine Learning Interatomic Potentials (MLIPs) enable accurate large-scale atomistic simulations, yet improving their expressive capacity efficiently remains challenging. Here we systematically develop Mixture-of-Experts (MoE) and…