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Theoretical and Computational Chemistry

Working Paper

Prediction of Compound Synthesis Accessibility Based on Reaction Knowledge Graph

Baiqing Li, Hongming Chen

364

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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

1,418

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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

1,749

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1

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Theoretical and Computational Chemistry

Working Paper

Graph Networks for Molecular Design

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

2,171

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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

1,064

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1

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Theoretical and Computational Chemistry

Working Paper

3D conformational generative models for biological structures using graph information embedded relative coordinates

Mingyuan Xu, Weifeng Huang, Min Xu, Jinping Lei, Hongming Chen

205

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Theoretical and Computational Chemistry

Working Paper

Tree-Invent: A novel molecular generative model constrained with topological tree

Mingyuan Xu, HongMing Chen

302

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Biological and Medicinal Chemistry

Review

A Novel Atom Pair Attention Methodology for Molecular Representation Learning

Haotong Sun, Yinghui Jiang, Minhao Wang, Xianglu Xiao, Xinchen Wan, Miru Tang, Xurui Jin, Zhangming Niu, Hongming Chen

207

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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

888

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1

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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

6,084

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1

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Refine Search

23 results in Hongming Chen in Authors: Hongming Chen

Prediction of Compound Synthesis Accessibility Based on Reaction Knowledge Graph

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

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Graph Networks for Molecular Design

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

3D conformational generative models for biological structures using graph information embedded relative coordinates

Tree-Invent: A novel molecular generative model constrained with topological tree

A Novel Atom Pair Attention Methodology for Molecular Representation Learning

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

REINVENT 2.0 – an AI Tool for De Novo Drug Design

23 results in Authors: Hongming Chen