Managing Chemistry Data

Dr. Carles Bo, Dr. Feliu Maseras and Dr. Núria Lopez, researchers of the Computational Department at the the Institute of Chemical Research of Catalonia (ICIQ), have recently written a Comment Article analysing the role of computational results databases in Chemistry, Biochemistry and Materials Science published by the prestigious journal Nature Catalysis.

The article describes the more important existing European and worldwide initiatives that are working on building databases able to systematically collect information from computational calculations, and it highlights the differences and the benefits of each one.

Analysing the purpose and utilisation of the databases in the academia and the industry, the article places particular emphasis on the imminent implementation of Artificial Intelligence and Machine Learning, which will allow to take a leap forward in the development of more robust and combined databases, able to integrate multiscale methodologies and computational and experimental data.


Read the entire article at:

Link to the journal (to download the .pdf copy, only for subscribers):

#catalysts #BigData #DataBases #CompChem

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