v3 of the QMOF database introduces new structures, properties, and new formatting of the tabulated data. The machine learning scripts have a few hard-coded instances tied to the format used in v1 of the QMOF database (and the sample encodings are for the smaller v1 database). This should be updated.
Andrew-S-Rosen
commented
3 years ago
v3 of the QMOF database introduces new structures, properties, and new formatting of the tabulated data. The machine learning scripts have a few hard-coded instances tied to the format used in v1 of the QMOF database (and the sample encodings are for the smaller v1 database). This should be updated.