Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

[Image: see text] Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of ef...

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Udgivet i:J Phys Chem Lett
Main Authors: Hansen, Katja, Biegler, Franziska, Ramakrishnan, Raghunathan, Pronobis, Wiktor, von Lilienfeld, O. Anatole, Müller, Klaus-Robert, Tkatchenko, Alexandre
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2015
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4476293/
https://ncbi.nlm.nih.gov/pubmed/26113956
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.5b00831
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