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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

3,558

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9

Citations

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

117

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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

681

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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

753

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Theoretical and Computational Chemistry

Working Paper

Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis

Annie M. Westerlund, Siva Manohar Koki, Supriya Kancharla, Alessandro Tibo, Lakshidaa Saigiridharan, Rocío Mercado, Samuel Genheden

Version 1 posted 21 September 2023

853

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1

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Theoretical and Computational Chemistry

Working Paper

Chemoenzymatic Multistep Retrosynthesis with Transformer Loops

David Kreutter, Jean-Louis Reymond

Version 2 posted 17 September 2024

542

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Theoretical and Computational Chemistry

Working Paper

Graph Transformer Foundation Model for modeling ADMET properties

Mikolaj Mizera, Arkadii Lin, Eugene Babin, Yury Kashkur, Tatiana Sitnik, Ien An Chan, Arsen Yedige, Maksim Vendin, Shamkhal Baybekov, Vladimir Aladinskiy

Version 1 posted 20 September 2024

225

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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

3,728

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2

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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

386

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Theoretical and Computational Chemistry

Working Paper

Generative Pre-Training from Molecules

Sanjar Adilov

Version 1 posted 16 September 2021

1,365

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5

Citations

Refine Search

13 results in transformers in Keywords: transformers

Unsupervised Attention-Guided Atom-Mapping

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

Assigning the Stereochemistry of Natural Products by Machine Learning

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

Do Chemformers dream of organic matter? Evaluating a transformer model for multi-step retrosynthesis

Chemoenzymatic Multistep Retrosynthesis with Transformer Loops

Graph Transformer Foundation Model for modeling ADMET properties

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

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

Generative Pre-Training from Molecules

13 results in Keywords: transformers