相关论文: Evaluating the Transferability of Machine-Learned …

Machine learning interatomic potentials (MLIPs) offer an efficient and accurate framework for large-scale molecular dynamics (MD) simulations, effectively bridging the gap between classical force fields and \textit{ab initio} methods. In…

Nested sampling is a promising method for calculating phase diagrams of materials, however, the computational cost limits its applicability if ab-initio accuracy is required. In the present work, we report on the efficient use of a…

The accuracy of atomistic simulations depends on the precision of force fields. Traditional numerical methods often struggle to optimize the empirical force field parameters for reproducing target properties. Recent approaches rely on…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…

Model-based approaches are becoming increasingly popular in the field of offline reinforcement learning, with high potential in real-world applications due to the model's capability of thoroughly utilizing the large historical datasets…

A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…

Biomolecular force fields have been traditionally derived based on a mixture of reference quantum chemistry data and experimental information obtained on small fragments. However, the possibility to run extensive molecular dynamics…

The calculation of reactive properties is a challenging task in chemical reaction discovery. Machine learning (ML) methods play an important role in accelerating electronic structure predictions of activation energies and reaction…

The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…

We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…

Physics-based simulations are often used to model and understand complex physical systems and processes in domains like fluid dynamics. Such simulations, although used frequently, have many limitations which could arise either due to the…

Machine-learning models in high-energy physics are often trained on simulated data, where fully simulated samples are computationally expensive while fast simulation provides large statistics at reduced realism. In this work, we…

The training set of atomic configurations is key to the performance of any Machine Learning Force Field (MLFF) and, as such, the training set selection determines the applicability of the MLFF model for predictive molecular simulations.…

The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, has revolutionized the fields of computational chemistry and materials discovery. In this domain, rigorous…

We develop new transfer learning algorithms to accelerate prediction of material properties from ab initio simulations based on density functional theory (DFT). Transfer learning has been successfully utilized for data-efficient modeling in…

Dynamics of flexible molecules are often determined by an interplay between local chemical bond fluctuations and conformational changes driven by long-range electrostatics and van der Waals interactions. This interplay between interactions…

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…

We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…

Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we introduce HamGNN-DM, a machine learning model designed to…

Artificial skin with the sense of touch can support robots to interact with the surrounding environment efficiently and accomplish complex tasks. Traditional multi-layered artificial skins require complex manufacturing processes which can…