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5 results in Keywords: Uncertainty Estimation

Theoretical and Computational Chemistry

aweSOM: a GNN-based Site-of-Metabolism Predictor with Aleatoric and Epistemic Uncertainty Estimation

Roxane Axel Jacob, Oliver Wieder, Ya Chen, Angelica Mazzolari, Andreas Bergner, Klaus-Juergen Schleifer, Johannes Kirchmair

Version 1 posted 08 October 2024

126

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Theoretical and Computational Chemistry

UNIQUE: A Framework for Uncertainty Quantification Benchmarking

Jessica Lanini, Minh Tam Davide Huynh, Gaetano Scebba, Nadine Schneider, Raquel Rodríguez-Pérez

Version 1 posted 30 August 2024

405

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Theoretical and Computational Chemistry

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee

Version 2 posted 30 May 2019

3,364

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1

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Theoretical and Computational Chemistry

Probabilistic Random Forest Improves Bioactivity Predictions Close to the Classification Threshold by Taking into Account Experimental Uncertainty

Lewis Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian Barrett, Andreas Bender, Ola Engkvist

Version 1 posted 07 May 2021

368

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Chemical Engineering and Industrial Chemistry

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

1,263

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