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Theoretical and Computational Chemistry

Working Paper

Molecular Transformer-aided Biocatalysed Synthesis Planning

Daniel Probst, Matteo Manica, Yves Gaëtan Nana Teukam, Alessandro Castrogiovanni, Federico Paratore, Teodoro Laino

Version 1 posted 24 May 2021

934

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4

Citations

Theoretical and Computational Chemistry

Working Paper

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

David Peter Kovacs, William McCorkindale, Alpha Lee

Version 1 posted 08 October 2020

468

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Theoretical and Computational Chemistry

Working Paper

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Giorgio Pesciullesi, Philippe Schwaller, Teodoro Laino, Jean-Louis Reymond

Version 1 posted 05 March 2020

819

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Completion of Partial Reaction Equations

Alain C. Vaucher, Philippe Schwaller, Teodoro Laino

Version 1 posted 24 November 2020

616

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Predicting Enzymatic Reactions with a Molecular Transformer

David Kreutter, Philippe Schwaller, Jean-Louis Reymond

Version 2 posted 10 May 2021

926

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1

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Theoretical and Computational Chemistry

Working Paper

A Sequence-to-Sequence Transformer Model for Disconnection Aware Retrosynthesis

Andrea Byekwaso, Alain C. Vaucher, Philippe Schwaller, Alessandra Toniato, Teodoro Laino

Version 1 posted 08 December 2021

422

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1

Citations

Biological and Medicinal Chemistry

Working Paper

UnCorrupt SMILES: a novel approach to de novo design

Linde Schoenmaker, Olivier J. M. Béquignon, Willem Jespers, Gerard J. P. van Westen

Version 2 posted 14 November 2022

442

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Organic Chemistry

Working Paper

Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search

David Kreutter, Jean-Louis Reymond

Version 2 posted 29 March 2023

678

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Language models can identify enzymatic active sites in protein sequences

Yves Gaetan Nana Teukam, Loïc Kwate Dassi, Matteo Manica, Daniel Probst, Philippe Schwaller, Teodoro Laino

Version 3 posted 02 February 2023

2,286

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1

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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

1,802

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1

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Refine Search

11 results in Molecular Transformer in Keywords: Molecular Transformer

Molecular Transformer-aided Biocatalysed Synthesis Planning

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Completion of Partial Reaction Equations

Predicting Enzymatic Reactions with a Molecular Transformer

A Sequence-to-Sequence Transformer Model for Disconnection Aware Retrosynthesis

UnCorrupt SMILES: a novel approach to de novo design

Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search

Language models can identify enzymatic active sites in protein sequences

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

11 results in Keywords: Molecular Transformer