Studying conditional insurance policies for crystal design the use of offline reinforcement studying

Digital Discovery, 2024, 3,769-785
DOI: 10.1039/D4DD00024B, Paper

Open Access

&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Prashant Govindarajan, Santiago Miret, Jarrid Rector-Brooks, Mariano Phielipp, Janarthanan Rajendran, Sarath Chandar
Conservative Q-learning for band-gap conditioned crystal design with DFT evaluations – the model is trained on trajectories constructed from crystals in the Materials Project. Results indicate promising performance for lower band gap targets.
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