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Biological and Medicinal Chemistry

Working Paper

Assigning the Stereochemistry of Natural Products by Machine Learning

Markus Orsi, Jean-Louis Reymond

Version 1 posted 23 September 2024

829

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Theoretical and Computational Chemistry

Working Paper

MS2Mol: A transformer model for illuminating dark chemical space from mass spectra

Thomas Butler, Abraham Frandsen, Rose Lightheart, Brian Bargh, Thomas Kerby, Kiana West, Joseph Davison, James Taylor, Christoph Krettler, TJ Bollerman, Gennady Voronov, Kevin Moon, Tobias Kind, Pieter Dorrestein, August Allen, Viswa Colluru, David Healey

Version 4 posted 06 September 2023

3,840

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Chemoenzymatic Multistep Retrosynthesis with Transformer Loops

David Kreutter, Jean-Louis Reymond

Version 2 posted 17 September 2024

574

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Theoretical and Computational Chemistry

Working Paper

STOUT V2.0: SMILES to IUPAC name conversion using transformer models

Kohulan Rajan, Achim Zielesny, Christoph Steinbeck

Version 1 posted 16 August 2024

446

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Theoretical and Computational Chemistry

Working Paper

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond

Version 1 posted 26 November 2020

2,237

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11

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Physical Chemistry

Working Paper

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention

Cailum Stienstra, Liam Hebert, Patrick Thomas, Alexander Haack, Jason Guo, Scott Hopkins

Version 2 posted 18 January 2024

825

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Theoretical and Computational Chemistry

Working Paper

TorRNA - Improved Prediction of Backbone Torsion Angles of RNA by Leveraging Large Language Models

Sriram Devata, Deva Priyakumar U.

Version 1 posted 31 May 2024

142

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Theoretical and Computational Chemistry

Working Paper

Compositionally-Restricted Attention-Based Network for Materials Property Prediction

Anthony Wang, Steven Kauwe, Ryan Murdock, Taylor Sparks

Version 3 posted 25 March 2021

2,186

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Theoretical and Computational Chemistry

Working Paper

Generative Pre-Training from Molecules

Sanjar Adilov

Version 1 posted 16 September 2021

1,412

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5

Citations

Theoretical and Computational Chemistry

Working Paper

Unsupervised Attention-Guided Atom-Mapping

Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino

Version 1 posted 14 May 2020

3,587

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9

Citations

Refine Search

13 results in transformers in Keywords: transformers

Assigning the Stereochemistry of Natural Products by Machine Learning

MS2Mol: A transformer model for illuminating dark chemical space from mass spectra

Chemoenzymatic Multistep Retrosynthesis with Transformer Loops

STOUT V2.0: SMILES to IUPAC name conversion using transformer models

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Graphormer-IR: Graph Transformers Predict Experimental IR Spectra Using Highly Specialized Attention

TorRNA - Improved Prediction of Backbone Torsion Angles of RNA by Leveraging Large Language Models

Compositionally-Restricted Attention-Based Network for Materials Property Prediction

Generative Pre-Training from Molecules

Unsupervised Attention-Guided Atom-Mapping

13 results in Keywords: transformers