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DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 04 August 2021

893

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Catalysis

Working Paper

CatScore: A High-Efficiency Evaluation Metric for Asymmetric Catalyst Design

Bing Yan, Kyunghyun Cho

Version 1 posted 11 September 2023

285

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Theoretical and Computational Chemistry

Working Paper

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

Koichi Handa, Morgan Thomas, Michiharu Kageyama, Takeshi Iijima, Andreas Bender

Version 2 posted 20 November 2023

724

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Theoretical and Computational Chemistry

Working Paper

Deep Generative Model for the Dual-Objective Inverse Design of Metal Complexes

Magnus Strandgaard, Trond Linjordet, Hannes Kneiding, Arron Burnage, Ainara Nova, Jan Halborg Jensen, David Balcells

Version 1 posted 29 May 2024

248

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1

Citations

Theoretical and Computational Chemistry

Working Paper

de novo generated combinatorial library design

Simon Viet Johansson, Morteza Hagir Chehreghani, Ola Engkvist, Alexander Schliep

Version 1 posted 07 June 2023

429

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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

251

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Theoretical and Computational Chemistry

Working Paper

fragSMILES: a Chemical String Notation for Advanced Fragment and Chirality Representation

Fabrizio Mastrolorito, Fulvio Ciriaco, Maria Vittoria Togo, Nicola Gambacorta, Daniela Trisciuzzi, Cosimo Damiano Altomare, Nicola Amoroso, Francesca Grisoni, Orazio Nicolotti

Version 2 posted 23 July 2024

317

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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

2,378

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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

1,953

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Theoretical and Computational Chemistry

Working Paper

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

Vendy Fialkova, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov

Version 2 posted 20 August 2021

2,000

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1

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Refine Search

33 results in Generative models in Keywords: Generative models

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

CatScore: A High-Efficiency Evaluation Metric for Asymmetric Catalyst Design

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

Deep Generative Model for the Dual-Objective Inverse Design of Metal Complexes

de novo generated combinatorial library design

Deep Generative Design of Porous Organic Cages via a Variational Autoencoder

fragSMILES: a Chemical String Notation for Advanced Fragment and Chirality Representation

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

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

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

33 results in Keywords: Generative models