JP
Jean-Philip Piquemal
@jppiquem.bsky.social
Professor of Theoretical Chemistry at Sorbonne University, CSO & co-founder Qubit Pharmaceuticals, Dev tinker-hp.org #HPC, FRSC (my views)
Website: piquemalresearch.com/
252 followers264 following75 posts
#compchem#chemsky#compchemskypubs.acs.org/doi/10.1021/...
Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning
We describe version 2 of the SPICE data set, a collection of quantum chemistry calculations for training machine learning potentials. It expands on the original data set by adding much more sampling o...
JP
Jean-Philip Piquemal
@jppiquem.bsky.social
Professor of Theoretical Chemistry at Sorbonne University, CSO & co-founder Qubit Pharmaceuticals, Dev tinker-hp.org #HPC, FRSC (my views)
Website: piquemalresearch.com/
252 followers264 following75 posts