相关论文: Tensorial properties via the neuroevolution potent…

Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…

We develop a neuroevolution-potential (NEP) framework for generating neural network based machine-learning potentials. They are trained using an evolutionary strategy for performing large-scale molecular dynamics (MD) simulations. A…

Although electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time simulations of electrostatics-driven phenomena such as…

In recent years, machine learning (ML) surrogate models have emerged as an indispensable tool to accelerate simulations of physical and chemical processes. However, there is still a lack of ML models that can accurately predict molecular…

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…

Machine learning has revolutionized the high-dimensional representations for molecular properties such as potential energy. However, there are scarce machine learning models targeting tensorial properties, which are rotationally covariant.…

Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability…

The $\text{Cu}_7\text{P}\text{S}_6$ compound has garnered significant attention due to its potential in thermoelectric applications. In this study, we introduce a neuroevolution potential (NEP), trained on a dataset generated from ab initio…

We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2021)] and their implementation in the open-source package…

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…

Machine-learning interatomic potentials (MLIPs) such as neuroevolution potentials (NEP) combine quantum-mechanical accuracy with computational efficiency significantly accelerate atomistic dynamic simulations. Trained by derivative-free…

Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…

Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab initio accuracy is now achievable with…

The use of machine learning (ML) algorithms in molecular simulations has become commonplace in recent years. There now exists, for instance, a multitude of ML force field algorithms that have enabled simulations approaching ab initio level…

Machine-learning interatomic potentials (MLIPs) have made a significant contribution to the recent progress in the fields of computational materials and chemistry due to the MLIPs' ability of accurately approximating energy landscapes of…

Message-passing neural networks (MPNN) have shown extremely high efficiency and accuracy in predicting the physical properties of molecules and crystals, and are expected to become the next-generation material simulation tool after the…

Optical spectroscopies provide a powerful tool for harnessing light-matter interactions for unraveling complex electronic features such as the flat bands and nontrivial topologies of materials. These insights are crucial for the development…

This study evaluates the efficacy of two machine learning (ML) techniques, namely artificial neural networks (ANN) and gene expression programming (GEP) that use data-driven modeling to predict wall pressure spectra (WPS) underneath…

Many of today's most interesting questions involve understanding and interpreting complex relationships within graph-based structures. For instance, in materials science, predicting material properties often relies on analyzing the…

Machine learning potentials (MLPs) achieve near first-principles accuracy but often fail for atomic environments outside the training distribution. Active learning can mitigate this limitation; however, its application to large-scale…