1.8k citations · 5.3k across the 59 of their papers we have counts for
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Artifcial-intelligence-driven discovery of catalyst \textit{genes} with application to CO2 activation on semiconductor oxides
Aliaksei Mazheika, Yanggang Wang, Rosendo Valero +5
Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and diversity of structure-prop…
Determining Surface Phase Diagrams Including Anharmonic Effects
Yuanyuan Zhou, Matthias Scheffler, Luca M. Ghiringhelli
We introduce a massively parallel replica-exchange grand-canonical sampling algorithm to simulate materials at realistic conditions, in particular surfaces and clusters in reactive…
Simultaneous Learning of Several Materials Properties from Incomplete Databases with Multi-Task SISSO
Runhai Ouyang, Emre Ahmetcik, Christian Carbogno +2
The identification of descriptors of materials properties and functions that capture the underlying physical mechanisms is a critical goal in data-driven materials science. Only su…