Interpretable discovery of semiconductors with machine learning

Hitarth Choubisa, Petar Todorović, Joao M. Pina, Darshan H. Parmar, Ziliang Li, Oleksandr Voznyy, Isaac Tamblyn*, Edward H. Sargent*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


Machine learning models of material properties accelerate materials discovery, reproducing density functional theory calculated results at a fraction of the cost1–6. To bridge the gap between theory and experiments, machine learning predictions need to be distilled in the form of interpretable chemical rules that can be used by experimentalists. Here we develop a framework to address this gap by combining evolutionary algorithm-powered search with machine-learning surrogate models. We then couple the search results with supervised learning and statistical testing. This strategy enables the efficient search of a materials space while providing interpretable design rules. We demonstrate its effectiveness by developing rules for the design of direct bandgap materials, stable UV emitters, and IR perovskite emitters. Finally, we conclusively show how DARWIN-generated rules are statistically more robust and applicable to a wide range of applications including the design of UV halide perovskites.

Original languageEnglish (US)
Article number117
Journalnpj Computational Materials
Issue number1
StatePublished - Dec 2023

ASJC Scopus subject areas

  • Modeling and Simulation
  • General Materials Science
  • Mechanics of Materials
  • Computer Science Applications


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