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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 2 posted 07 February 2025

1,168

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Theoretical and Computational Chemistry

Working Paper

Scalable Drug Property Prediction via Automated Machine Learning

Xinqi Li, Sergio Pascual-Diaz, Calum Hand, Rory Garland, Waseem Abbas, Faiz Mohammad Khan, Nikhil Mohan Das, Vedant Desai, Mohamed AbouZleikha, Matthew Clark

Version 2 posted 20 January 2025

250

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Materials Science

Working Paper

Exploiting Transformer-Based Networks and Boosting Algorithms for Ultralow Compressible Boride Design

Edirisuriya Siriwardane, Rongzhi Dong, Jianjun Hu, Deniz Cakir

Version 1 posted 02 January 2025

101

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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

4,374

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2

Citations

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

1,028

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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

476

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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

948

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1

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

216

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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

1,318

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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

637

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Refine Search

15 results in transformers in Keywords: transformers

Assigning the Stereochemistry of Natural Products by Machine Learning

Scalable Drug Property Prediction via Automated Machine Learning

Exploiting Transformer-Based Networks and Boosting Algorithms for Ultralow Compressible Boride Design

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

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

Graph Transformer Foundation Model for modeling ADMET properties

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

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

Global Reactivity Models are Impactful in Industrial Synthesis Applications

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

15 results in Keywords: transformers