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FabianFuchsML / se3-transformer-public

code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503
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Periodic boundary conditions #24

Open abdalazizrashid opened 2 years ago

abdalazizrashid commented 2 years ago

Is there a way to make this architecture support periodic boundary conditions?

FabianFuchsML commented 2 years ago

Off the top of my head, yes absolutely! Essentially your particles/nodes now have multiple positions. Do you want each pair of particles to just interact once? If so, you just need a function to calculate the shortest relative position vector of two points given your periodic boundary condition.