Adaptive Strategies for Materials Design using Uncertainties

Scientific Reports
Prasanna V BalachandranTurab Lookman

Abstract

We compare several adaptive design strategies using a data set of 223 M2AX family of compounds for which the elastic properties [bulk (B), shear (G), and Young's (E) modulus] have been computed using density functional theory. The design strategies are decomposed into an iterative loop with two main steps: machine learning is used to train a regressor that predicts elastic properties in terms of elementary orbital radii of the individual components of the materials; and a selector uses these predictions and their uncertainties to choose the next material to investigate. The ultimate goal is to obtain a material with desired elastic properties in as few iterations as possible. We examine how the choice of data set size, regressor and selector impact the design. We find that selectors that use information about the prediction uncertainty outperform those that don't. Our work is a step in illustrating how adaptive design tools can guide the search for new materials with desired properties.

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Citations

Dec 21, 2016·ACS Combinatorial Science·Tarak K PatraDavid S Simmons
Mar 1, 2018·Scientific Reports·Abhijith M GopakumarTurab Lookman
Jan 30, 2020·Microscopy·Teruyasu Mizoguchi, Shin Kiyohara
Sep 26, 2019·Angewandte Chemie·Connor W ColeyKlavs F Jensen
Nov 9, 2016·Proceedings of the National Academy of Sciences of the United States of America·Dezhen XueTurab Lookman
Jul 13, 2017·Scientific Reports·Thien C DuongRaymundo Arróyave
Aug 15, 2017·Science and Technology of Advanced Materials·Thaer M DiebKoji Tsuda
Jul 2, 2018·The Journal of Chemical Physics·Thaer M DiebKoji Tsuda
May 23, 2019·Journal of Cheminformatics·Lucian ChanGarrett M Morris
Jul 20, 2017·Scientific Reports·Cheng LiSvetha Venkatesh
Sep 8, 2018·Scientific Reports·Shin KiyoharaTeruyasu Mizoguchi
Aug 16, 2019·Scientific Reports·Marcus M NoackJames A Sethian
Jan 30, 2020·Scientific Reports·Marcus M NoackKevin G Yager
Nov 3, 2020·Beilstein Journal of Nanotechnology·Jari JärviMilica Todorović
Jan 29, 2020·Chemical Science·Brian RohrJohn M Gregoire
Mar 13, 2019·Journal of Chemical Theory and Computation·Chenru DuanHeather J Kulik
Nov 21, 2018·Journal of Chemical Information and Modeling·Li ShiWencong Lu
Jan 8, 2021·The Journal of Physical Chemistry. B·Pengcheng XuWencong Lu
Jan 12, 2021·The Journal of Physical Chemistry Letters·Ya Zhuo, Jakoah Brgoch

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Methods Mentioned

BETA
electron exchange

Software Mentioned

Scikit
Vienna Ab initio Simulation Package ( VASP ) code
SVR rbf Max
EGO
GPM
learn

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