相关论文: Machine Learning Force Field for Thermal Oxidation…

In spite of decades of research, much remains to be discovered about folding: the detailed structure of the initial (unfolded) state, vestigial folding instructions remaining only in the unfolded state, the interaction of the molecule with…

Machine learning force fields (MLFFs) are transforming materials science and engineering by enabling the study of complex phenomena, such as those critical to battery operation. In this work, we explore the predictive capabilities of…

We present a machine-learning strategy for finite element analysis of solid mechanics wherein we replace complex portions of a computational domain with a data-driven surrogate. In the proposed strategy, we decompose a computational domain…

Offline reinforcement learning seeks to utilize offline (observational) data to guide the learning of (causal) sequential decision making strategies. The hope is that offline reinforcement learning coupled with function approximation…

Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…

Modern foundation models provide highly expressive visual representations, yet adapting them to high-resolution medical imaging remains challenging due to limited annotations and weak supervision. Mammography, in particular, is…

The behavior of an atom in a molecule, liquid or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be $learned$ efficiently with high-fidelity from benchmark…

Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from…

Despite the widespread applications of machine learning force fields (MLFF) in solids and small molecules, there is a notable gap in applying MLFF to simulate liquid electrolyte, a critical component of the current commercial lithium-ion…

We develop an electronic-temperature dependent interatomic potential $\Phi (T_\text{e})$ for unexcited and laser-excited silicon. The potential is designed to reproduce ab initio molecular dynamics simulations by requiring force- and energy…

We study a generalization performance of the machine learning (ML) model to predict the atomic forces within the density functional theory (DFT). The targets are the Si and Ge single component systems in the liquid state. To train the…

Point defects play a central role in driving the properties of materials. First-principles methods are widely used to compute defect energetics and structures, including at scale for high-throughput defect databases. However, these methods…

Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investigated by the DFT+U method, typically in their ground state…

The development of novel materials in recent years has been accelerated greatly by the use of computational modelling techniques aimed at elucidating the complex physics controlling microstructure formation in materials, the properties of…

Machine learning has found its way into almost every area of science and engineering, and we are only at the beginning of its exploration across fields. Being a popular, versatile and powerful framework, machine learning has proven most…

The valence force field (VFF) model is a concise physical interpretation of the atomic interaction in terms of the bond and angle variations in the explicit quadratic functional form, while the machine learning (ML) method is a flexible…

Simulating electrified metal/water interfaces with explicit solvent under constant potential is essential for understanding electrochemical processes, yet remains prohibitively expensive with ab initio methods. We present TRECI, a…

The integration of machine learning and robotics into thin film deposition is transforming material discovery and optimization. However, challenges remain in achieving a fully autonomous cycle of deposition, characterization, 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…

Using artificial neural-network machine learning (ANN-ML) to generate interatomic potentials has been demonstrated to be a promising approach to address the long-standing challenge of accuracy versus efficiency in molecular dynamics (MD)…