Closed Augustin-Zidek closed 2 years ago
Thanks!
Will merge this... but can you tell me a little more about this?
and the predicted aligned error is rounded to integers
As written, that's a bit worrisome for a few different reasons. First is the 5-fold loss of precision (previously I believe it was reported in steps of 0.2 Angstroms, now just 1 A steps). Second, PAE values less than 0.5 would presumably round down to zero, causing potential divide-by-zero issues for any code that wants to use 1/(PAE). You could get the same level of compression without loss of precision or introduction of zeros by storing the data as int(round(pae*10))
... is that a possibility?
dtype
of the matrix asnp.float64
to not break any existing code, but since PAE is now integers,np.int32
,np.float32
or evennp.float16
could be used is RAM usage is too high.