Machine learning interatomic potentials (MLIP) are a topic of very active research, promising to bring the high accuracy of electronic structure methods to large space and long time scales previously ...

In data-driven materials design where the target materials have limited data, the transfer machine learning from large known source materials, becomes a demanding strategy especially across different ...

Building fast and highly performant data science applications requires an intimate knowledge of how data can be organized in a computer and how to efficiently perform operations such as sorting, ...