Recent advances of machine learning applications in the development of experimental homogeneous catalysis

Machine Learning (ML) stands as a disruptive technology, finding application across a diverse array of scientific disciplines. When applied to homogeneous catalysis, this technology accelerates catalyst discovery through virtual screening, which not only reduces experimental iterations but also yiel...

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Bibliographic Details
Published in:Artificial Intelligence Chemistry
Main Authors: Nil Sanosa, David Dalmau, Diego Sampedro, Juan V. Alegre-Requena, Ignacio Funes-Ardoiz
Format: Article
Language:English
Published: Elsevier 2024-06-01
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Online Access:http://www.sciencedirect.com/science/article/pii/S2949747724000265
Description
Summary:Machine Learning (ML) stands as a disruptive technology, finding application across a diverse array of scientific disciplines. When applied to homogeneous catalysis, this technology accelerates catalyst discovery through virtual screening, which not only reduces experimental iterations but also yields significant savings in time, resources, and waste generation. ML algorithms, often integrated with cheminformatic tools and quantum mechanics featurization, excel in predicting reaction outcomes that guide the engineering of catalysts for desired reactivity and selectivity. This minireview presents recent studies regarding databases as well as supervised and unsupervised problems, offering a general yet insightful perspective on the current ML-driven progress in homogeneous catalysis.
ISSN:2949-7477