MLatom 2:原子机器学习的集成平台

IF 7.1 2区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Topics in Current Chemistry Pub Date : 2021-06-08 DOI:10.1007/s41061-021-00339-5
Pavlo O. Dral, Fuchun Ge, Bao-Xin Xue, Yi-Fan Hou, Max Pinheiro Jr, Jianxing Huang, Mario Barbatti
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引用次数: 29

摘要

原子机器学习(AML)模拟在化学中的应用速度越来越快。已经开发了大量的AML模型,但是它们的实现分散在不同的包中,每个包都有自己的输入和输出约定。因此,我们在这里概述了我们的MLatom 2软件包,该软件包通过从头开始实现并为一系列最先进的模型连接现有软件,为各种AML模拟提供了一个集成平台。这些包括基于内核方法的模型类型,如KREG(本机实现)、sGDML和GAP-SOAP,以及基于神经网络的模型类型,如ANI、DeepPot-SE和PhysNet。本文还概述了这些方法背后的理论基础。MLatom的模块化结构允许轻松扩展到更多的AML模型类型。MLatom 2还具有许多其他对AML模拟有用的功能,例如支持自定义描述符、最远点和基于结构的采样、超参数优化、模型评估和自动学习曲线生成。它还可以用于机器学习核系综方法中的Δ-learning、自我校正方法和吸收光谱模拟等多步骤任务。在应用程序示例中展示了其中几个MLatom 2功能。
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MLatom 2: An Integrative Platform for Atomistic Machine Learning

Atomistic machine learning (AML) simulations are used in chemistry at an ever-increasing pace. A large number of AML models has been developed, but their implementations are scattered among different packages, each with its own conventions for input and output. Thus, here we give an overview of our MLatom 2 software package, which provides an integrative platform for a wide variety of AML simulations by implementing from scratch and interfacing existing software for a range of state-of-the-art models. These include kernel method-based model types such as KREG (native implementation), sGDML, and GAP-SOAP as well as neural-network-based model types such as ANI, DeepPot-SE, and PhysNet. The theoretical foundations behind these methods are overviewed too. The modular structure of MLatom allows for easy extension to more AML model types. MLatom 2 also has many other capabilities useful for AML simulations, such as the support of custom descriptors, farthest-point and structure-based sampling, hyperparameter optimization, model evaluation, and automatic learning curve generation. It can also be used for such multi-step tasks as Δ-learning, self-correction approaches, and absorption spectrum simulation within the machine-learning nuclear-ensemble approach. Several of these MLatom 2 capabilities are showcased in application examples.

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来源期刊
Topics in Current Chemistry
Topics in Current Chemistry Chemistry-General Chemistry
CiteScore
13.70
自引率
1.20%
发文量
48
期刊介绍: Topics in Current Chemistry is a journal that presents critical reviews of present and future trends in modern chemical research. It covers all areas of chemical science, including interactions with related disciplines like biology, medicine, physics, and materials science. The articles in this journal are organized into thematic collections, offering a comprehensive perspective on emerging research to non-specialist readers in academia or industry. Each review article focuses on one aspect of the topic and provides a critical survey, placing it in the context of the collection. Selected examples highlight significant developments from the past 5 to 10 years. Instead of providing an exhaustive summary or extensive data, the articles concentrate on methodological thinking. This approach allows non-specialist readers to understand the information fully and presents the potential prospects for future developments.
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