Two questions about the descriptor se_a_mask and the descriptor se_e2_a. #3868
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ZhouXY-PKU
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FYI @dingye18 for
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Hello everyone,
I have the following two questions about the descriptor
se_a_mask
and the descriptorse_e2_a
.The first is that, if we use
se_a_mask
for a PBC system (I know DP not support that yet, just an assumption), should the results almost be the same with that if we usese_e2_a
, or the accuracy of the two DP models can be significantly different (because the descriptors are not the same one)?The second is that, as
se_e2_a
has no padding, should the numbers of atoms in all data frames for one mini-batch gradient descent step in training must be same , or can we use data frames with different numbers of atoms for one step of mini-batch gradient descent? (when we usese_e2_a
to train, the data frames with different numbers of atoms are used in different step of mini-batch gradient descent, is that right? )Thank you very much!
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