a data shifting bug in your data for MOF_data.. #1
Description
I tried to run your experiments on the MOF data and it reports an error, which is caused by the headline of the bandgap file
in ./data/MOF_data/qmof_database/opt-bandgaps.csv
it shows the bandgap of
refcode,BG_PBE,CBM_PBE,VBM_PBE,Direct_PBE
ABACUF01_FSR,0.635073,1.244977,0.609904,False
ABAFUH_FSR,2.1930389999999997,3.759203,1.566164,False
ABALOF_FSR,1.134232,3.43044,2.296208,False
ABAVIJ_FSR,0.345448,1.09114,0.745692,False
ABAVOP_FSR,0.342645,1.308492,0.965847,True
However, in your generated targets.csv file:
ABACUF01_FSR,BG_PBE
ABAFUH_FSR,0.635073
ABALOF_FSR,2.1930389999999997
ABAVIJ_FSR,1.134232
ABAVOP_FSR,0.345448
all bandgaps values in targets.csv are wrong....! shifted by one value.
does this mean your result in the paper is wrong?