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Cover of JACS
The perspective of Mohamad and Kevin on a cover of JACS.S. M. Moosavi, K. M. Jablonka, and B. Smit, The Role of Machine Learning in the Understanding and Design of Materials J Am Chem Soc (2020) http://dx.doi.org/10.1021/jacs.0c09105 One out of a million; each data point represents a metal–organic framework used to discover novel materials for carbon (…)
Cover of ACS Central Science
The perspective of Daniele and Leopold on the cover of ACS Central Science.D. Ongari, L. Talirz, and B. Smit, Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution ACS Cent. Sci. (2020) http://dx.doi.org/10.1021/acscentsci.0c00988Evaluating the properties and performances of nanoporous materials from their crystal structure is a long-standing puzzle for (…)
Sauradeep wins the world finals of FameLab
Here is his winning presentation:
Latest publications
Colours of MOF
K. M. Jablonka, B. Smit, S. M. Moosavi, M. Asgari, C. Ireland, and L. Patiny, A data-driven perspective on the colours of metal-organic frameworks Chem Sci (2021) DOI: 10.1039/D0SC05337FAbstract: Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and (…)
AiiDAlab
A. V. Yakutovich, K. Eimre, O. Schütt, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, and C. A. Pignedoli, AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows Comput. Mater. Sci. 188, 110165 (2021) doi: 10.1016/j.commatsci.2020.110165Abstract: Cloud platforms allow users to (…)
Machine Learning: Understanding and Design of Materials
S. M. Moosavi, K. M. Jablonka, and B. Smit, The Role of Machine Learning in the Understanding and Design of Materials J Am Chem Soc (2020) Doi: 10.1021/jacs.0c09105Abstract: Developing algorithmic approaches for the rational design and discovery of materials can enable us to systematically find novel materials, which can have huge technological and social impact. (…)