Unlocking the black box beyond Bayesian global optimization for materials design using reinforcement learning

Abstract Materials design often becomes an expensive black-box optimization problem due to limitations in balancing exploration-exploitation trade-offs in high-dimensional spaces. We propose a reinforcement learning (RL) framework that effectively navigates the complex design spaces through two comp...

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Bibliographic Details

Published in:	npj Computational Materials
Main Authors:	Yuehui Xian, Xiangdong Ding, Xue Jiang, Yumei Zhou, Jun Sun, Dezhen Xue, Turab Lookman
Format:	Article
Language:	English
Published:	Nature Portfolio 2025-05-01
Online Access:	https://doi.org/10.1038/s41524-025-01639-w