prototype ALIGNN ST(E)M model

usnistgov / atomvision

Deep learning framework for atomistic image data

https://pubs.acs.org/doi/10.1021/acs.jcim.2c01533

Other

29 stars 16 forks source link

prototype ALIGNN ST(E)M model #5

Open bdecost opened 3 years ago

bdecost commented 3 years ago

Initial task: Bravais lattice classification?

Dataloader:

[x] pretrained U-Net (from #3)
[x] DGLGraph constructor
[ ] Detected atom featurization (intensity histograms? guess at species?)

model:

[ ] ALIGNN{2,2} with default parameters otherwise?
[ ] mask out atoms on the edge of the FoV during global pooling?

bdecost commented 2 years ago

This prototype is mostly finished. The guess at actual species is still an open question, and building the line graph is a next step but shouldn't be as open ended as guessing the species