Thomas A. R. Purcell
- Atomate2: modular workflows for materials science
2025/01/01 by Alex M. Ganose, Hrushikesh Sahasrabuddhe, Mark Asta +53 · 2 voices · 10 citations
Chemical Engineering · Decision Sciences · Materials Science · #Catalysis and Oxidation Reactions #Machine Learning in Materials Science #Scientific Computing and Data Management
- Roadmap on Advancements of the FHI-aims Software Package
2025/04/30 by Joseph W. Abbott, Carlos Mera Acosta, Abbott, Joseph W. +405 · 3 voices · 7 citations
#cond-mat.mtrl-sci #physics.chem-ph
- Accelerating Materials-Space Exploration for Thermal Insulators by Mapping Materials Properties via Artificial Intelligence
2022/04/27 by Thomas A. R. Purcell, Matthias Scheffler, Purcell, Thomas A. R. +5 · 2 citations
Chemical Engineering · Computer Science · Materials Science · #Catalysis and Oxidation Reactions #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Topic Modeling
- Recent advances in the SISSO method and their implementation in the SISSO++ code
2023/05/02 by Thomas A. R. Purcell, Purcell, Thomas A. R., Matthias Scheffler +3 · 2 citations
Computer Science · Materials Science · #Computational Physics (physics.comp-ph) #Data Analysis #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Statistics and Probability (physics.data-an) #Topic Modeling
- Parametrically Constrained Geometry Relaxations for High-Throughput\n Materials Science
2019/08/05 by Maja-Olivia Lenz, Thomas A. R. Purcell, Lenz, Maja-Olivia +9 · 1 citation
Chemistry · Materials Science · #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Inorganic Chemistry and Materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)
- Atomate2: Modular workflows for materials science
2025/01/22 by Alex M. Ganose, Hrushikesh Sahasrabuddhe, Mark Asta +51 · 1 voice · 1 citation
Materials Science · #Machine Learning in Materials Science