Inverse mapping of quantum properties to structures for chemical space of small organic molecules

Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify chemical compounds with tailored properties. While quantum-mechanical (QM) methods, coupled with machine learning, already offer a direct mapping from 3D molecular structures to th...

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Bibliographic Details
Published in:	Nature communications Vol. 15; no. 1; pp. 6061 - 14
Main Authors:	Fallani, Alessio, Medrano Sandonas, Leonardo, Tkatchenko, Alexandre
Format:	Journal Article
Language:	English
Published:	London Nature Publishing Group UK 18.07.2024 Nature Publishing Group Nature Portfolio
Subjects:	639/638/440/94 639/638/563/606 639/705/1042 639/766/94 Artificial intelligence Chemical compounds Coders Design Design parameters Equilibrium Humanities and Social Sciences Isomers Learning algorithms Machine learning Mapping Materials science Molecular properties Molecular structure multidisciplinary Organic chemistry Science Science (multidisciplinary)
ISSN:	2041-1723, 2041-1723
Online Access:	Get full text
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