Search

Categories

Theoretical and Computational Chemistry

(2)

Content Types

Working Paper

(2)

Published Date

Last 3 years

(2)

Last 12 months

(1)

Last 6 months

(1)

Last 3 months

(1)

Keywords

Goal-oriented molecule generation

Authors

2 results in Keywords: Goal-oriented molecule generation

Theoretical and Computational Chemistry

Human-in-the-loop active learning for goal-oriented molecule generation

Yasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski

Version 1 posted 08 August 2024

551

Downloads

Theoretical and Computational Chemistry

Human-in-the-loop assisted de novo molecular design

Iiris Sundin, Alexey Voronov, Haoping Xiao, Kostas Papadopoulos, Esben Jannik Bjerrum, Markus Heinonen, Atanas Patronov, Samuel Kaski, Ola Engkvist

Version 1 posted 04 July 2022

938

Downloads