论文标题

机器学习力场

Machine Learning Force Fields

论文作者

Unke, Oliver T., Chmiela, Stefan, Sauceda, Huziel E., Gastegger, Michael, Poltavsky, Igor, Schütt, Kristof T., Tkatchenko, Alexandre, Müller, Klaus-Robert

论文摘要

近年来,由于传统电子结构方法的计算复杂性,机器学习(ML)在计算化学中的使用已使以前无法实现的许多进步。最有希望的应用之一是建造基于ML的力场(FFS),目的是缩小从头算法的准确性和经典FFS的效率之间的差距。关键思想是学习化学结构与势能之间的统计关系,而不依赖于固定化学键的先入为主的概念或有关相关相互作用的知识。这样的通用ML近似原则仅受用于训练它们的参考数据的质量和数量的限制。这篇综述概述了ML-FFS的应用以及可以从中获得的化学见解。详细描述了ML-FFS的核心概念,并提供了从头开始构造和测试它们的分步指南。文本结束时讨论了下一代ML-FFS仍将克服的挑战。

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 applications is the construction of ML-based force fields (FFs), with the aim to narrow the gap between the accuracy of ab initio methods and the efficiency of classical FFs. The key idea is to learn the statistical relation between chemical structure and potential energy without relying on a preconceived notion of fixed chemical bonds or knowledge about the relevant interactions. Such universal ML approximations are in principle only limited by the quality and quantity of the reference data used to train them. This review gives an overview of applications of ML-FFs and the chemical insights that can be obtained from them. The core concepts underlying ML-FFs are described in detail and a step-by-step guide for constructing and testing them from scratch is given. The text concludes with a discussion of the challenges that remain to be overcome by the next generation of ML-FFs.

扫码加入交流群

加入微信交流群

微信交流群二维码

扫码加入学术交流群,获取更多资源