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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

1,129

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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

642

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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

1,374

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3

Citations

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

924

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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

765

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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

1,006

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Theoretical and Computational Chemistry

Working Paper

Improving Molecular Design by Stochastic Iterative Target Augmentation

Kevin Yang, Wengong Jin, Kyle Swanson, Regina Barzilay, Tommi S Jaakkola

Version 1 posted 12 February 2020

470

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Phani Ghanakota, Pieter Bos, Kyle Konze, Joshua Staker, Gabriel Marques, Kyle Marshall, Karl Leswing, Robert Abel, SATHESH BHAT

Version 1 posted 10 February 2020

1,894

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Theoretical and Computational Chemistry

Working Paper

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 1 posted 15 April 2022

495

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1

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Theoretical and Computational Chemistry

Working Paper

Deep Generative Design of Porous Organic Cages via a Variational Autoencoder

Jiajun Zhou, Austin Mroz, Kim Jelfs

Version 1 posted 17 August 2023

223

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Refine Search

29 results in generative models in Keywords: generative models

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

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

Transmol: Repurposing Language Model for Molecular Generation

Masked Graph Modeling for Molecule Generation

Improving Molecular Design by Stochastic Iterative Target Augmentation

Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Deep Generative Design of Porous Organic Cages via a Variational Autoencoder

29 results in Keywords: generative models