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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

1,546

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Theoretical and Computational Chemistry

Working Paper

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

Jie Zhang, Rocío Mercado, Ola Engkvist, Hongming Chen

Version 3 posted 05 February 2021

1,968

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1

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Theoretical and Computational Chemistry

Working Paper

SyntaLinker: Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

Yuyao Yang, Shuangjia Zheng, Shimin Su, Jun Xu, Hongming Chen

Version 5 posted 22 May 2020

2,024

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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

2,250

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2

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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

1,050

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2

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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

1,107

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Theoretical and Computational Chemistry

Working Paper

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen

Version 4 posted 23 September 2019

2,089

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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

1,007

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1

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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

1,947

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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

1,804

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25 results in HongMing Chen in Authors: HongMing Chen

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

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

SyntaLinker: Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

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

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

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

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

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Exploring the GDB-13 Chemical Space Using Deep Generative Models

25 results in Authors: HongMing Chen