Search

10 results in Authors: Christian Tyrchan

Theoretical and Computational Chemistry

Working Paper

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

Panagiotis-Christos Kotsias, Josep Arús-Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan, Esben Jannik Bjerrum

Version 2 posted 25 November 2019

2,438

Downloads

Citations

Biological and Medicinal Chemistry

Working Paper

Unraveling the Allosteric Cross-Talk Between Coactivator Peptide and Ligand Binding Site in Glucocorticoid Receptor

Giuseppina La Sala, Anders Gunnarsson, karl edman, Christian Tyrchan, anders hogner, Andrey Frolov

Version 1 posted 05 March 2021

338

Downloads

Theoretical and Computational Chemistry

Working Paper

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

Jiazhen He, huifang you, Emil Sandström, eva nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

Version 2 posted 29 October 2020

1,800

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

Version 1 posted 12 March 2024

368

Downloads

Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network for Structure Constrained Molecular Optimization

Jiazhen He, Felix Mattsson, Marcus Forsberg, Esben Jannik Bjerrum, Ola Engkvist, eva nittinger, Christian Tyrchan, Werngard Czechtizky

Version 1 posted 15 April 2021

791

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist

Version 1 posted 18 November 2021

715

Downloads

Theoretical and Computational Chemistry

Working Paper

Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction

Simon Viet Johansson, Hampus Gummesson Svensson, Esben Bjerrum, Alexander Schliep, Morteza Haghir Chehreghani, Christian Tyrchan, Ola Engkvist

Version 1 posted 30 June 2021

761

Downloads

Citations

Analytical Chemistry

Working Paper

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 2 posted 30 July 2019

1,830

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

REINVENT 2.0 – an AI Tool for De Novo Drug Design

Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov

Version 3 posted 26 August 2020

7,207

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 1 posted 21 January 2020

2,142

Downloads

Citations

Search

Refine Search

10 results in Christian Tyrchan in Authors: Christian Tyrchan

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

Unraveling the Allosteric Cross-Talk Between Coactivator Peptide and Ligand Binding Site in Glucocorticoid Receptor

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

Transformer Neural Network for Structure Constrained Molecular Optimization

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

REINVENT 2.0 – an AI Tool for De Novo Drug Design

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

10 results in Authors: Christian Tyrchan