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Hyperparameter Optimisation

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3 results in Keywords: Hyperparameter Optimisation

Theoretical and Computational Chemistry

QSARtuna: an automated QSAR modelling platform for molecular property prediction in drug design

Lewis Mervin, Alexey Voronov, Mikhail Kabeshov, Ola Engkvist

Version 2 posted 27 March 2024

1,740

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1

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Theoretical and Computational Chemistry

Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning

Alexander Moriarty, Takeshi Kobayashi, Matteo Salvalaglio, Panagiota Angeli, Alberto Striolo, Ian McRobbie

Version 3 posted 19 September 2023

524

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Theoretical and Computational Chemistry

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

289

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