Research Topic

generative models

3 publications exploring this topic

2026

2026
cited 1

Applications of modular co-design for <i>de novo</i> 3D molecule generation

Reidenbach D. , Nikitin F. , Isayev O. , Paliwal S. G.

Digital Discovery , 5 , 754–768 (2026)

Generative Ai
Drug Discovery
DOI

2022

2022
cited 84

Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds

Korshunova M. , Huang N. , Capuzzi S. , Radchenko D. S. , Savych O. , Moroz Y. S. , Wells C. I. , Willson T. M. , Tropsha A. , Isayev O.

Communications Chemistry , 5 (2022)

Generative Ai
Drug Discovery
DOI

2018

2018
cited 1196

Deep reinforcement learning for de novo drug design

Popova M. , Isayev O. , Tropsha A.

Science Advances , 4 (2018)

Generative Ai
Drug Discovery
DOI
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