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7 results in Keywords: gnn

Theoretical and Computational Chemistry

Working Paper

Amesformer: State-of-the-Art Mutagenicity Prediction with Graph Transformers

Luke Thompson, Josiah Evans, Slade Matthews

Version 2 posted 14 October 2024

184

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Theoretical and Computational Chemistry

Working Paper

Modelling local and general quantum mechanical properties with attention-based pooling

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

Version 1 posted 08 June 2023

252

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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

565

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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

1,804

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Theoretical and Computational Chemistry

Working Paper

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimisation

Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy

Version 1 posted 05 October 2022

226

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Theoretical and Computational Chemistry

Working Paper

AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction

André Brasil Vieira Wyzykowski, Fatemeh Fathi Niazi, Alex Dickson

Version 1 posted 08 October 2024

216

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Theoretical and Computational Chemistry

Working Paper

Leveraging our Teacher’s Experience to Improve Machine Learning: Application to pKa Prediction

Jérôme Genzling, Ziling Luo, Benjamin Weiser, Nicolas Moitessier

Version 2 posted 28 June 2024

360

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7 results in gnn in Keywords: gnn

Amesformer: State-of-the-Art Mutagenicity Prediction with Graph Transformers

Modelling local and general quantum mechanical properties with attention-based pooling

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

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimisation

AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction

Leveraging our Teacher’s Experience to Improve Machine Learning: Application to pKa Prediction

7 results in Keywords: gnn