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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

1,942

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1

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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

796

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Theoretical and Computational Chemistry

Working Paper

Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

Zhenpeng Yao, Benjamin Sanchez-Lengeling, N. Scott Bobbitt, Benjamin J. Bucior, Sai Govind Hari Kumar, Sean P. Collins, Thomas Burns, Tom K. Woo, Omar Farha, Randall Q. Snurr, Alan Aspuru-Guzik

Version 2 posted 25 August 2020

5,815

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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

1,958

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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

1,520

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3

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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

691

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Biological and Medicinal Chemistry

Working Paper

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy Cornell, Matteo Manica

Version 4 posted 29 October 2021

812

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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

2,033

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1

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Theoretical and Computational Chemistry

Review

Generative adversarial networks and diffusion models in material discovery

Michael Alverson, Sterling Baird, Ryan Murdock, (Enoch) Sin-Hang Ho, Jeremy Johnson, Taylor Sparks

Version 2 posted 03 May 2023

3,023

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1

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Biological and Medicinal Chemistry

Working Paper

MegaSyn: Integrating Generative Molecule Design, Automated Analog Designer and Synthetic Viability Prediction

Fabio Urbina, Christopher Lowden, Christopher Culberson, Sean Ekins

Version 1 posted 30 September 2021

2,531

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3

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Refine Search

33 results in generative models in Keywords: generative models

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Transmol: Repurposing Language Model for Molecular Generation

Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

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

Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

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

Generative adversarial networks and diffusion models in material discovery

MegaSyn: Integrating Generative Molecule Design, Automated Analog Designer and Synthetic Viability Prediction

33 results in Keywords: generative models