2 citations · 2 across the 1 of their papers we have counts for
3 papers
cs.LG2024★ 2 cited
Using GNN property predictors as molecule generators
Félix Therrien, Edward H. Sargent, Oleksandr Voznyy
Graph neural networks (GNNs) have emerged as powerful tools to accurately predict materials and molecular properties in computational discovery pipelines. In this article, we explo…
cond-mat.mtrl-sci2019
Minimization of atomic displacements as a guiding principle of the martensitic phase transformation
Félix Therrien, Vladan Stevanović
We present a unifying description for the martensitic transformation of steel that accounts for important experimentally observable features of the transformation namely, the Neuma…
cond-mat.mtrl-sci2019
Matching Crystal Structures Atom-to-Atom
Félix Therrien, Peter Graf, Vladan Stevanović
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developin…