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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

162

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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

493

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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

886

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1

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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

3,908

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2

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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

3,600

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9

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Theoretical and Computational Chemistry

Working Paper

Generative Pre-Training from Molecules

Sanjar Adilov

Version 1 posted 16 September 2021

1,435

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5

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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

2,195

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Chemical Engineering and Industrial Chemistry

Working Paper

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil Nugmanov, Andrey Gedich, Sairam Menon, zhicai Shi, Jörg Wegner

Version 2 posted 27 October 2022

1,282

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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

2,255

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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

861

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13 results in transformers in Keywords: transformers

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

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

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

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

Unsupervised Attention-Guided Atom-Mapping

Generative Pre-Training from Molecules

Compositionally-Restricted Attention-Based Network for Materials Property Prediction

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

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

13 results in Keywords: transformers