Search

Categories

Analytical Chemistry

(1)

Theoretical and Computational Chemistry

(4)

Content Types

Working Paper

(4)

Published Date

Over 3 years

(1)

Last 3 years

(3)

Keywords

Authors

Xuhan Liu

4 results in Authors: Xuhan Liu

Analytical Chemistry

GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation

Martin Šícho, Xuhan Liu, Daniel Svozil, Gerard van Westen

919

Downloads

Theoretical and Computational Chemistry

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

Xuhan Liu, Kai Ye, Herman Van Vlijmen, Adriaan P. IJzerman, Gerard JP Van westen

1,283

Downloads

Theoretical and Computational Chemistry

DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology

Xuhan Liu, Kai Ye, Herman Van Vlijmen, Michael T. M. Emmerich, Adriaan P. IJzerman, Gerard van Westen

860

Downloads

1

Citations

Theoretical and Computational Chemistry

DrugEx v3: Scaffold-Constrained Drug Design with Graph Transformer-based Reinforcement Learning

Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Adriaan P. IJzerman, Gerard J. P. van Westen

999

Downloads

1

Citations