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Theoretical and Computational Chemistry

Working Paper

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

Thomas Blaschke, Ola Engkvist, Jürgen Bajorath, Hongming Chen

Version 1 posted 23 July 2020

695

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Biological and Medicinal Chemistry

Working Paper

De Novo Molecule Design Through Molecular Generative Model Conditioned by 3D Information of Protein Binding Sites

Mingyuan Xu, Ting Ran, Hongming Chen

Version 1 posted 30 December 2020

1,036

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2

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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

1,904

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1

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Theoretical and Computational Chemistry

Working Paper

Prediction of Compound Synthesis Accessibility Based on Reaction Knowledge Graph

Baiqing Li, Hongming Chen

Version 1 posted 21 May 2021

458

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Theoretical and Computational Chemistry

Working Paper

A Deep Learning Based Scaffold Hopping Strategy for the Design of Kinase Inhibitors

Lizhao Hu, Yuyao Yang, Shuangjia Zheng, Jun Xu, Ting Ran, Hongming Chen

Version 1 posted 24 May 2021

752

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Theoretical and Computational Chemistry

Working Paper

Exploring the GDB-13 Chemical Space Using Deep Generative Models

Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 2 posted 19 October 2018

1,779

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Theoretical and Computational Chemistry

Working Paper

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Ola Engkvist, Hongming Chen

Version 1 posted 15 February 2019

665

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1

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Theoretical and Computational Chemistry

Working Paper

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

Noé Sturm, Jiangming Sun, Yves Vandriessche, Andreas Mayr, Günter Klambauer, Lars-Anders Carlson, Ola Engkvist, Hongming Chen

Version 1 posted 15 August 2018

1,099

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Theoretical and Computational Chemistry

Working Paper

Comparison Between SMILES-Based Differential Neural Computer and Recurrent Neural Network Architectures for De Novo Molecule Design

Simon Viet Johansson, Oleksii Prykhodko, Josep Arús-Pous, Ola Engkvist, Hongming Chen

Version 1 posted 04 September 2019

991

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1

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Theoretical and Computational Chemistry

Working Paper

Building Attention and Edge Convolution Neural Networks for Bioactivity and Physical-Chemical Property Prediction

Michael Withnall, Edvard Lindelöf, Ola Engkvist, Hongming Chen

Version 2 posted 19 December 2019

1,512

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25 results in Hongming Chen in Authors: Hongming Chen

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

De Novo Molecule Design Through Molecular Generative Model Conditioned by 3D Information of Protein Binding Sites

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Prediction of Compound Synthesis Accessibility Based on Reaction Knowledge Graph

A Deep Learning Based Scaffold Hopping Strategy for the Design of Kinase Inhibitors

Exploring the GDB-13 Chemical Space Using Deep Generative Models

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

Comparison Between SMILES-Based Differential Neural Computer and Recurrent Neural Network Architectures for De Novo Molecule Design

Building Attention and Edge Convolution Neural Networks for Bioactivity and Physical-Chemical Property Prediction

25 results in Authors: Hongming Chen