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Theoretical and Computational Chemistry

Working Paper

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

543

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Theoretical and Computational Chemistry

Working Paper

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,703

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Theoretical and Computational Chemistry

Working Paper

Krein Support Vector Machine Classification of Antimicrobial Peptides

Joseph Redshaw, Darren Ting, Alex Brown, Jonathan Hirst, Thomas Gaertner

Version 2 posted 17 June 2022

268

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Theoretical and Computational Chemistry

Working Paper

Can Machine Learning Find Extraordinary Materials?

Steven Kauwe, Jake Graser, Ryan Murdock, Taylor Sparks

Version 1 posted 09 August 2019

1,692

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Agriculture and Food Chemistry

Working Paper

Classifying Natural Products from Plants, Fungi or Bacteria using the COCONUT Database and Machine Learning

Alice Capecchi, Jean-Louis Reymond

Version 2 posted 05 October 2021

604

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Theoretical and Computational Chemistry

Working Paper

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

Mohammad Atif Faiz Afzal, Chong Cheng, Johannes Hachmann

Version 1 posted 28 September 2017

712

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Biological and Medicinal Chemistry

Working Paper

Composite Machine Learning Strategy for Natural Products Taxonomical Classification and Structural Insights

Qisong Xu, Alan Tan, Liangfeng Guo, Yee Hwee Lim, Dillon Tay, Shi Jun Ang

Version 1 posted 13 June 2024

118

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Refine Search

7 results in Support vector machine in Keywords: Support vector machine

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

Krein Support Vector Machine Classification of Antimicrobial Peptides

Can Machine Learning Find Extraordinary Materials?

Classifying Natural Products from Plants, Fungi or Bacteria using the COCONUT Database and Machine Learning

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

Composite Machine Learning Strategy for Natural Products Taxonomical Classification and Structural Insights

7 results in Keywords: Support vector machine