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research article

Bias free multiobjective active learning for materials design and discovery

Jablonka, Kevin Maik  
•
Jothiappan, Giriprasad Melpatti
•
Wang, Shefang
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April 19, 2021
Nature Communications

The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where there is no single best material and the design rules change to finding the set of Pareto optimal materials. In this work, we leverage an active learning algorithm that directly uses the Pareto dominance relation to compute the set of Pareto optimal materials with desirable accuracy. We apply our algorithm to de novo polymer design with a prohibitively large search space. Using molecular simulations, we compute key descriptors for dispersant applications and drastically reduce the number of materials that need to be evaluated to reconstruct the Pareto front with a desired confidence. This work showcases how simulation and machine learning techniques can be coupled to discover materials within a design space that would be intractable using conventional screening approaches.

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Type
research article
DOI
10.1038/s41467-021-22437-0
Web of Science ID

WOS:000641850200003

Author(s)
Jablonka, Kevin Maik  
•
Jothiappan, Giriprasad Melpatti
•
Wang, Shefang
•
Smit, Berend  
•
Yoo, Brian
Date Issued

2021-04-19

Publisher

Nature Research

Published in
Nature Communications
Volume

12

Issue

1

Article Number

2312

Subjects

Multidisciplinary Sciences

•

Science & Technology - Other Topics

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSMO  
Available on Infoscience
June 19, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/179023
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