3 papers
cond-mat.mtrl-sci2023
Data-Driven, Physics-Informed Descriptors of Cation Ordering in Multicomponent Oxides
Jiayu Peng, James Damewood, Rafael Gómez-Bombarelli
The structural tunability and compositional diversity of multicomponent perovskite oxides have enabled their various applications, including catalysis and electronics. The cation o…
cond-mat.mtrl-sci2023
Representations of Materials for Machine Learning
James Damewood, Jessica Karaguesian, Jaclyn R. Lunger +4
High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composi…
cond-mat.stat-mech2021
Sampling Lattices in Semi-Grand Canonical Ensemble with Autoregressive Machine Learning
James Damewood, Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli
Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive…