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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

484

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2

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Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network for Structure Constrained Molecular Optimization

Jiazhen He, Felix Mattsson, Marcus Forsberg, Esben Jannik Bjerrum, Ola Engkvist, eva nittinger, Christian Tyrchan, Werngard Czechtizky

Version 1 posted 15 April 2021

907

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3

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Theoretical and Computational Chemistry

Working Paper

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

Jiazhen He, huifang you, Emil Sandström, eva nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

Version 2 posted 29 October 2020

1,893

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1

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Theoretical and Computational Chemistry

Working Paper

Tutorial: Determining Best Practices for Using Genetic Algorithms in Molecular Discovery

Brianna Greenstein, Danielle Elsey, Geoffrey Hutchison

Version 2 posted 09 August 2023

961

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Theoretical and Computational Chemistry

Review

Exhaustive local chemical space exploration using a transformer model

Alessandro Tibo, Jiazhen He, Jon Paul Janet, Eva Nittinger, Ola Engkvist

Version 2 posted 22 May 2024

1,395

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Theoretical and Computational Chemistry

Working Paper

Chemformer: A Pre-Trained Transformer for Computational Chemistry

Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Bjerrum

Version 1 posted 15 July 2021

5,163

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Theoretical and Computational Chemistry

Working Paper

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Shree Sowndarya S. V., Jeffrey Law, Charles Tripp, Dmitry Duplyakin, Erotokritos Skordilis, David Biagioni, Robert Paton, Peter St. John

Version 1 posted 15 December 2021

753

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Biological and Medicinal Chemistry

Working Paper

DeepDelta: Predicting Pharmacokinetic Improvements of Molecular Derivatives with Deep Learning

Zachary Fralish, Ashley Chen, Paul Skaluba, Daniel Reker

Version 1 posted 11 April 2023

918

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1

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Theoretical and Computational Chemistry

Working Paper

InFrag: Using Attribution-based Explainability to Guide Deep Molecular Optimization

Pierre Wüthrich, Jun Jin Choong, Shinya Yuki

Version 1 posted 13 September 2021

480

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Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist

Version 1 posted 18 November 2021

787

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12 results in Molecular optimization in Keywords: Molecular optimization

Improving Molecular Design by Stochastic Iterative Target Augmentation

Transformer Neural Network for Structure Constrained Molecular Optimization

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

Tutorial: Determining Best Practices for Using Genetic Algorithms in Molecular Discovery

Exhaustive local chemical space exploration using a transformer model

Chemformer: A Pre-Trained Transformer for Computational Chemistry

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

DeepDelta: Predicting Pharmacokinetic Improvements of Molecular Derivatives with Deep Learning

InFrag: Using Attribution-based Explainability to Guide Deep Molecular Optimization

Transformer Neural Network-Based Molecular Optimization Using General Transformations

12 results in Keywords: Molecular optimization