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Theoretical and Computational Chemistry

Working Paper

Graph-based Genetic Algorithm and Generative Model/Monte Carlo Tree Search for the Exploration of Chemical Space

Jan H. Jensen

Version 2 posted 21 January 2019

2,467

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Theoretical and Computational Chemistry

Working Paper

Transmol: Repurposing Language Model for Molecular Generation

Rustam Zhumagambetov, Vsevolod A. Peshkov, Siamac Fazli

Version 1 posted 02 April 2021

845

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Theoretical and Computational Chemistry

Working Paper

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

Maria Korshunova, Niles Huang, Stephen Capuzzi, Dmytro S. Radchenko, Olena Savych, Yuriy S. Moroz, Carrow Wells, Timothy M. Willson, Alexander Tropsha, Olexandr Isayev

Version 1 posted 24 February 2021

1,252

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4

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Biological and Medicinal Chemistry

Working Paper

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

Alice Capecchi, Xingguang Cai, Hippolyte Personne, Thilo Köhler, Christian van Delden, Jean-Louis Reymond

Version 1 posted 18 March 2021

741

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Theoretical and Computational Chemistry

Working Paper

Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space

Michael A. Skinnider, R. Greg Stacey, David S. Wishart, Leonard J. Foster

Version 1 posted 27 January 2021

1,664

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3

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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

2,081

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1

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Theoretical and Computational Chemistry

Working Paper

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

Morgan Thomas, Rob Smith, Noel M. O’Boyle, Chris de Graaf, Andreas Bender

Version 1 posted 02 March 2021

1,052

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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

2,362

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2

Citations

Biological and Medicinal Chemistry

Working Paper

De Novo Design with Deep Generative Models Based on 3D Similarity Scoring

Kostas Papadopoulos, Kathryn A. Giblin, Jon Paul Janet, Atanas Patronov, Ola Engkvist

Version 1 posted 12 May 2021

988

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Theoretical and Computational Chemistry

Working Paper

Masked Graph Modeling for Molecule Generation

Omar Mahmood, Elman Mansimov, Richard Bonneau, Kyunghyun Cho

Version 3 posted 01 April 2021

1,199

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Refine Search

38 results in Generative models in Keywords: Generative models

Graph-based Genetic Algorithm and Generative Model/Monte Carlo Tree Search for the Exploration of Chemical Space

Transmol: Repurposing Language Model for Molecular Generation

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

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

De Novo Design with Deep Generative Models Based on 3D Similarity Scoring

Masked Graph Modeling for Molecule Generation

38 results in Keywords: Generative models