Category: News

Article in Nature

News

Elias’ four years of work is now published in Nature. The press release from Mediacom can be found here, and the one from Heriot-Watt University can be found here. Also interesting is this news item in ChemistryWorld.  

3rd Edition of Understanding Molecular Simulation

News

D. Frenkel and B. Smit, Understanding Molecular Simulations: from Algorithms to Applications, 3rd ed. (Academic Press, San Diego, 2023) A copy can be obtained from the Elsevier website https://shop.elsevier.com/books/understanding-molecular-simulation/frenkel/9780323902922, and with the promo code “CHEM30” one can get a 30% reduction.   

Cover of Digital Discovery

News

M. V. Gil, K. M. Jablonka, S. García, C. Pevida, and B. Smit, Biomass to energy: A machine learning model for optimum gasification pathways Digital Discovery 2, 929 (2023) http://dx.doi.org/10.1039/D3DD00079F

Cover of ACS Central Science

News

K. M. Jablonka, A. S. Rosen, A. S. Krishnapriyan, and B. Smit, An Ecosystem for Digital Reticular Chemistry ACS Cent Sci 9 (4), 563 (2023) http://dx.doi.org/10.1021/acscentsci.2c01177

Publication in Nature Materials

News

A subtitle of this work: Machine learning without data! S. M. Moosavi, B. Á. Novotny, D. Ongari, E. Moubarak, M. Asgari, Ö. Kadioglu, C. Charalambous, A. Ortega-Guerrero, A. H. Farmahini, L. Sarkisov, S. Garcia, F. Noé, and B. Smit, A data-science approach to predict the heat capacity of nanoporous materials Nat Mater  (2022) http://dx.doi.org/10.1038/s41563-022-01374-3   (…)

Perspective in Nature Chemistry: Pancakes and Chemical Data

News

See the press release: https://actu.epfl.ch/news/chemical-data-management-an-open-way-forward-6/  Kevin and Luc have written their vision on Open Science and Chemical  Data in:  K. M. Jablonka, L. Patiny, and B. Smit, Making the collective knowledge of chemistry open and machine actionable Nat Chem 14 (4), 365 (2022) http://dx.doi.org/10.1038/s41557-022-00910-7    

Publication in Nature Chemistry

News

Kevin, Daniele and Mohamad inspired by one of the life lines of “How to become a millionaire” for a model to predict oxidation states of MOFs. Interested: K. M. Jablonka, D. Ongari, S. M. Moosavi, and B. Smit, Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks Nat Chem (2021) http://dx.doi.org/10.1038/s41557-021-00717-y

Cover of JACS

News

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  

Cover of ACS Central Science

News

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.0c00988

Sauradeep wins the world finals of FameLab

News

Here is his winning presentation: