3 papers
cs.LG2026
Substitution-Based Analysis of Structural Novelty for Generative Models of Materials
Masahiro Negishi, Aron Walsh
There has been rapid progress in generative artificial intelligence (AI) models for inorganic crystal design, which can efficiently generate large numbers of candidate compounds af…
cond-mat.mtrl-sci2024
Illuminating the property space in crystal structure prediction using Quality-Diversity algorithms
Marta Wolinska, Aron Walsh, Antoine Cully
The identification of materials with exceptional properties is an essential objective to enable technological progress. We propose the application of \textit{Quality-Diversity} alg…
cs.NE2024
Multi-Objective Quality-Diversity for Crystal Structure Prediction
Hannah Janmohamed, Marta Wolinska, Shikha Surana +3
Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their…