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microsoft / protein-frame-flow

Fast protein backbone generation with SE(3) flow matching.
MIT License
200 stars 13 forks source link

add sde sampling #1

Closed andrew-cr closed 11 months ago

andrew-cr commented 11 months ago

I split the ode and sde sampling since I flipped time for the sde and added a final prediction step and thought it would be too confusing to try and combine them

There seemed to be a bug where rots_0 was of shape (1, large_number, 3, 3) and I needed to add this 

rots_0 = torch.tensor(
    Rotation.random(num_batch*num_res).as_matrix(),
    device=device,
    dtype=torch.float32,
).view(num_batch, num_res, 3, 3)
andrew-cr commented 11 months ago

@microsoft-github-policy-service agree