Gaussian Process Regression for Materials and Molecules.
Volker L. Deringer,Albert P. Bartók,Noam Bernstein,David M. Wilkins,Michele Ceriotti,Gábor Csányi +5 more
TLDR
In this paper, the authors provide an introduction to Gaussian process regression (GPR) machine learning methods in computational materials science and chemistry, focusing on the regression of atomistic properties: in particular, on the construction of interatomic potentials, or force fields, in the Gaussian approximation potential (GAP) framework.Abstract:
We provide an introduction to Gaussian process regression (GPR) machine-learning methods in computational materials science and chemistry. The focus of the present review is on the regression of atomistic properties: in particular, on the construction of interatomic potentials, or force fields, in the Gaussian Approximation Potential (GAP) framework; beyond this, we also discuss the fitting of arbitrary scalar, vectorial, and tensorial quantities. Methodological aspects of reference data generation, representation, and regression, as well as the question of how a data-driven model may be validated, are reviewed and critically discussed. A survey of applications to a variety of research questions in chemistry and materials science illustrates the rapid growth in the field. A vision is outlined for the development of the methodology in the years to come.read more
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Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries.
TL;DR: In this paper , the authors provide an overview of applying molecular dynamics simulations in the study of liquid electrolytes for rechargeable batteries, including probing bulk and interfacial structures, deriving macroscopic properties such as ionic conductivity and dielectric constant, and revealing the electrode-electrolyte interfacial reaction mechanisms.
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Implicit Solvation Methods for Catalysis at Electrified Interfaces
TL;DR: Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium.
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Deep Potentials for Materials Science
TL;DR: Deep Potential (DP) as discussed by the authors is a recently developed type of machine learning potentials (MLP) method, which has been widely applied in computational materials science and has been shown to be useful in a wide range of materials systems.
Journal ArticleDOI
SELFIES and the future of molecular string representations
Mario Krenn,Qianxiang Ai,Senja Barthel,Nessa Carson,Angelo Frei,Nathan C. Frey,Pascal Friederich,Théophile Gaudin,Albert A Gayle,Kevin Maik Jablonka,R. Lameiro,Dominik Lemm,Alston Lo,Seyed Mohamad Moosavi,Jos'e Manuel N'apoles-Duarte,AkshatKumar Nigam,Robert Pollice,Kohulan Rajan,Ulrich Schatzschneider,Philippe Schwaller,Marta Skreta,Berend Smit,Felix Strieth-Kalthoff,Chong Sun,Gary Tom,Guido Falk von Rudorff,Andrew Wang,Andrew D. White,A. R. Young,Rose Yu,Alán Aspuru-Guzik +30 more
TL;DR: The authors proposed 16 concrete future projects for robust molecular representations, which involve the extension toward new chemical domains, exciting questions at the interface of AI and robust languages, and interpretability for both humans and machines.
Journal ArticleDOI
Data‐Driven Materials Innovation and Applications
Zhuo Wang,Zhehao Sun,Hang Yin,Xinghui Liu,Jinlan Wang,Haitao Zhao,Cheng Heng Pang,Tao Wu,Shuzhou Li,Zongyou Yin,Xue-Feng Yu +10 more
TL;DR: In this article , a critical discussion on the current advances in the data-driven discovery of materials with a focus on frameworks, machine learning algorithms, material-specific databases, descriptors, and targeted applications in the field of inorganic materials is presented.
References
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Georg Kresse,Jürgen Furthmüller +1 more
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Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
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Nonlinear component analysis as a kernel eigenvalue problem
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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain,Shyue Ping Ong,Geoffroy Hautier,Wei-Wei Chen,William D. Richards,Stephen Dacek,Shreyas Cholia,Dan Gunter,David Skinner,Gerbrand Ceder,Kristin A. Persson +10 more
TL;DR: The Materials Project (www.materialsproject.org) is a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials as discussed by the authors.
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