Identification of Active Metal Carbide and Nitride Catalytic Facets for Hydrodeoxygenation Reactions Publications The Journal of Physical Chemistry C
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules Publications Scientific Data
FULLY CONVOLUTIONAL SPATIO-TEMPORAL MODELS FOR REPRESENTATION LEARNING IN PLASMA SCIENCE Publications Journal of Machine Learning for Modeling and Computing
Inverse Design of Materials That Exhibit the Magnetocaloric Effect by Text-Mining of the Scientific Literature and Generative Deep Learning Publications Chemistry of Materials
Simple, low-cost and accurate data-driven geophysical forecasting with learned kernels Publications Proceedings of the Royal Society A Mathematical, Physical, and Engineering Sciences
PyParSVD: A streaming, distributed and randomized singular-value-decomposition library Publications 2021 7th International Workshop on Data Analysis and Reduction for Big Scientific Data (DRBSD-7)
Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide Publications Physical Review Letters
Unusual layer-by-layer growth of epitaxial oxide islands during Cu oxidation Publications Nature Communications
Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential Publications Physical Review Materials
Experiences with Porting the FLASH Code to Ookami, an HPE Apollo 80 A64FX Platform Publications HPCAsia 2022 Workshop: International Conference on High Performance Computing in Asia-Pacific Region Workshops