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3 results in Keywords: performance metrics

Theoretical and Computational Chemistry

GRAM: A True Null Model for Relative Binding Affinity Predictions

Guanglei Cui, Alan P. Graves, Eric S. Manas

Version 1 posted 21 October 2019

698

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Interlaboratory Study Assessing the Analysis of Supercapacitor Electrochemistry Data

Jamie W. Gittins, Yuan Chen, Stefanie Arnold, Veronica Augustyn, Andrea Balducci, Thierry Brousse, Elzbieta Frackowiak, Pedro Gómez-Romero, Archana Kanwade, Lukas Köps, Plawan Kumar Jha, Dongxun Lyu, Michele Meo, Deepak Pandey, Le Pang, Volker Presser, Mario Rapisarda, Daniel Rueda-García, Saeed Saeed, Parasharam M. Shirage, Adam Ślesiński, Francesca Soavi, Jayan Thomas, Maria-Magdalena Titirici, Hongxia Wang, Zhen Xu, Aiping Yu, Maiwen Zhang, Alexander C. Forse

Version 2 posted 01 August 2023

785

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Biological and Medicinal Chemistry

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez, Matteo Aldeghi, Alan C. Cheng, Djork-Arné Clevert, Ola Engkvist, Cheng Fang, Daniel J. Price, Jacqueline M. Hughes-Oliver, W. Patrick Walters

Version 2 posted 07 November 2024

3,267

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