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11 results in Keywords: Molecular Transformer

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

734

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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

2,632

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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

675

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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

1,042

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Citations

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

988

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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

1,883

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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

535

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Theoretical and Computational Chemistry

Working Paper

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Dean Sumner, Jiazhen He, Amol Thakkar, Ola Engkvist, Esben Jannik Bjerrum

Version 2 posted 06 July 2020

1,036

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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

452

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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

531

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11 results in Molecular Transformer in Keywords: Molecular Transformer

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

Completion of Partial Reaction Equations

Predicting Enzymatic Reactions with a Molecular Transformer

Molecular Transformer-aided Biocatalysed Synthesis Planning

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

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

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

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

UnCorrupt SMILES: a novel approach to de novo design

11 results in Keywords: Molecular Transformer