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2024

Discovery of Crystallizable Organic Semiconductors with Machine Learning

Johnson, Holly M.; Gusev, Filipp; Dull, Jordan T.; Seo, Yejoon; Priestley, Rodney D.; Isayev, Olexandr; Rand, Barry P.

Discovery of Crystallizable Organic Semiconductors with Machine Learning Journal Article

In: J. Am. Chem. Soc., vol. 146, no. 31, pp. 21583–21590, 2024, ISSN: 1520-5126.

Abstract | Links | BibTeX | Tags: Active learning, Crystal structure

Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential

Zhang, Shuhao; Makoś, Małgorzata Z.; Jadrich, Ryan B.; Kraka, Elfi; Barros, Kipton; Nebgen, Benjamin T.; Tretiak, Sergei; Isayev, Olexandr; Lubbers, Nicholas; Messerly, Richard A.; Smith, Justin S.

Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential Journal Article

In: Nat. Chem., 2024.

Abstract | Links | BibTeX | Tags: Active learning, ANI, Organic reactions

De novo molecule design towards biased properties via a deep generative framework and iterative transfer learning

Sattari, Kianoosh; Li, Dawei; Kalita, Bhupalee; Xie, Yunchao; Lighvan, Fatemeh Barmaleki; Isayev, Olexandr; Lin, Jian

De novo molecule design towards biased properties via a deep generative framework and iterative transfer learning Journal Article

In: Digital Discovery, vol. 3, no. 2, pp. 410–421, 2024.

Abstract | Links | BibTeX | Tags: Active learning, Generative AI

2023

Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling

Gusev, Filipp; Gutkin, Evgeny; Kurnikova, Maria G.; Isayev, Olexandr

Active Learning Guided Drug Design Lead Optimization Based on Relative Binding Free Energy Modeling Journal Article

In: J. Chem. Inf. Model., vol. 63, no. 2, pp. 583–594, 2023.

Abstract | Links | BibTeX | Tags: Active learning, Drug Discovery