相关论文: BIGDML: Towards Exact Machine Learning Force Field…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

In recent years, the use of Machine Learning (ML) in computational chemistry has enabled numerous advances previously out of reach due to the computational complexity of traditional electronic-structure methods. One of the most promising…

Machine learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able to cover the entire periodic table. We present an invariant…

Modern machine learning force fields (ML-FF) are able to yield energy and force predictions at the accuracy of high-level $ab~initio$ methods, but at a much lower computational cost. On the other hand, classical molecular mechanics force…

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…

Machine learning force fields (MLFFs) are a promising approach to balance the accuracy of quantum mechanics with the efficiency of classical potentials, yet selecting an optimal model amid increasingly diverse architectures that delivers…

In this work, we introduce CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields), a universal, open-source benchmarking platform for machine learning force fields (MLFFs). This platform…

Experimentally [1-38] and computationally [39-50] validated machine learning (ML) articles are sorted based on the size of the training data: 1-100, 101-10000, and 10000+ in a comprehensive set summarizing legacy and recent advances in the…

Noncovalent interactions--vdW dispersion, hydrogen/halogen bonding, ion-$\pi$, and $\pi$-stacking--govern structure, dynamics, and emergent phenomena in materials and molecular systems, yet accurately learning them alongside covalent forces…

Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…

In this work, we present a highly accurate spectral neighbor analysis potential (SNAP) model for molybdenum (Mo) developed through the rigorous application of machine learning techniques on large materials data sets. Despite Mo's importance…

We study a fundamental problem in computational chemistry known as molecular conformation generation, trying to predict stable 3D structures from 2D molecular graphs. Existing machine learning approaches usually first predict distances…

To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…

Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table. However, their evaluation has been limited to computational benchmarks that may…

The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…

Metric learning aims to embed one metric space into another to benefit tasks like classification and clustering. Although a greatly distorted metric space has a high degree of freedom to fit training data, it is prone to overfitting and…

Two-dimensional (2D) materials have been a central focus of recent research because they host a variety of properties, making them attractive both for fundamental science and for applications. It is thus crucial to be able to identify…

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.…