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Cross-validation

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4 results in Keywords: Cross-validation

Theoretical and Computational Chemistry

SIMPD: an Algorithm for Generating Simulated Time Splits for Validating Machine Learning Approaches

Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker

Version 2 posted 04 September 2023

762

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1

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Analytical Chemistry

Procrustes Cross-Validation — a Bridge Between Cross-Validation and Independent Validation Set

Sergey Kucheryavskiy, Sergei Zhilin, Oxana Ye. Rodionova, Alexey L. Pomerantsev

Version 1 posted 20 May 2020

801

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Physical Chemistry

Machine Learning-Based Model Selection and Parameter Estimation from Kinetic Data of Complex First-Order Reaction Systems

László Zimányi, Áron Sipos, Ferenc Sarlós, Rita Nagypál, Géza Groma

Version 1 posted 24 December 2020

448

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Theoretical and Computational Chemistry

Benchmarking ML in ADMET predictions: the practical impact of feature representations in ligand-based models

Gintautas Kamuntavičius, Tanya Paquet, Orestis Bastas, Dainius Šalkauskas, Alvaro Prat, Hisham Abdel Aty, Povilas Norvaišas, Roy Tal

Version 5 posted 17 April 2024

654

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