Dataset’s chemical diversity limits the generalizability of machine learning predictions

Dataset’s chemical diversity limits the generalizability of machine learning predictions

Abstract The QM9 dataset has become the golden standard for Machine Learning (ML) predictions of various chemical properties. QM9 is based on the GDB, which is a combinatorial exploration of the chemical space. ML molecular predictions have been recently published with an accuracy on par with Densit...

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Bibliographic Details
Main Authors: Marta Glavatskikh, Jules Leguy, Gilles Hunault, Thomas Cauchy, Benoit Da Mota
Format: Article
Language:English
Published: BMC 2019-11-01
Series:Journal of Cheminformatics
Subjects:
Molecular chemistry
SchNet
QM9
PC9
DFT
Online Access:http://link.springer.com/article/10.1186/s13321-019-0391-2

Internet

http://link.springer.com/article/10.1186/s13321-019-0391-2

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