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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