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11 results in Keywords: Molecular optimization

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

455

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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

691

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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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Citations

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

801

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Citations

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

1,802

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Citations

Theoretical and Computational Chemistry

Working Paper

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

Version 1 posted 12 March 2024

389

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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

713

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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 1 posted 25 October 2023

754

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Citations

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

842

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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

4,472

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11 results in Molecular optimization in Keywords: Molecular optimization

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

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

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

Evaluation of Reinforcement Learning in Transformer-based Molecular Design

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

Exhaustive local chemical space exploration using a transformer model

DeepDelta: Predicting Pharmacokinetic Improvements of Molecular Derivatives with Deep Learning

Chemformer: A Pre-Trained Transformer for Computational Chemistry

11 results in Keywords: Molecular optimization