相关论文: Deep learning inter-atomic potential model for acc…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…

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…

An approach is proposed to calculate the direct reaction (DR) and fusion probabilities for heavy ion collisions at near-Coulomb-barrier energies as functions of the distance of closest approach D within the framework of the optical model…

Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate, classical molecular dynamics simulations of large systems, beyond reach of density functional theory (DFT). Yet, their efficiency and ability to predict systems…

A direct and local deep learning (DL) model for atomic forces is presented. We demonstrate the model performance in bulk aluminum, sodium, and silicon; and show that its errors are comparable to those found in state-of-the-art machine…

The prediction of upcoming events in industrial processes has been a long-standing research goal since it enables optimization of manufacturing parameters, planning of equipment maintenance and more importantly prediction and eventually…

Mathematical modeling of lithium-ion batteries (LiBs) is a central challenge in advanced battery management. This paper presents a new approach to integrate a physics-based model with machine learning to achieve high-precision modeling for…

Rapid advancements in machine-learning methods have led to the emergence of machine-learning-based interatomic potentials as a new cutting-edge tool for simulating large systems with ab initio accuracy. Still, the community awaits universal…

This research explores the application of Deep Reinforcement Learning (DRL) to optimize the design of a nuclear fusion reactor. DRL can efficiently address the challenging issues attributed to multiple physics and engineering constraints…

The structure of heavy nuclei is difficult to disentangle in high-energy heavy-ion collisions. The deep convolution neural network (DCNN) might be helpful in mapping the complex final states of heavy-ion collisions to the nuclear structure…

A Spectral Neighbor Analysis (SNAP) machine learning interatomic potential (MLIP) has been developed for simulations of carbon at extreme pressures (up to 5 TPa) and temperatures (up to 20,000 K). This was achieved using a large database of…

Various theories have predicted the deep Dirac levels (DDLs) in atoms for many years. However, the existence of the DDL is still under debating, and need to be confirmed experimentally. With the development of high intensive lasers,…

The introduction of machine learned potentials (MLPs) has greatly expanded the space available for studying Nuclear Quantum Effects computationally with ab initio path integral (PI) accuracy, with the MLPs' promise of an accuracy comparable…

We present a novel approach to modeling the ground state mass of atomic nuclei based directly on a probabilistic neural network constrained by relevant physics. Our Physically Interpretable Machine Learning (PIML) approach incorporates…

Machine learning interatomic potentials (MLPs) are a promising technique for atomic modeling. While high accuracy and small errors are widely reported for MLPs, an open concern is whether MLPs can accurately reproduce atomistic dynamics and…

In this second part of a series we attempt to construct an empirical model that can mimick all experimental observations made regarding the role of an alternative interleaved scan pattern in STEM imaging on the beam damage in a specific…

Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…

Underwater explosions produce complex fluid phenomena relevant to diverse applications including maritime engineering, medical therapeutics, and inertial confinement fusion. These systems exhibit multiphase flows, chemical kinetics, and…

Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…