replace triangle layers with nvidia cuequivariance kernels - #4
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samtomguns wants to merge 4 commits into
Open
replace triangle layers with nvidia cuequivariance kernels#4samtomguns wants to merge 4 commits into
samtomguns wants to merge 4 commits into
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Needs a lot of cleanup before merging -- the implementation is clunky and triggered with a command line flag for the moment.
There's also some version conflicts, hence the weird requirements, and an ad-hoc patch for an API mismatch. To use cuequivariance >= 0.9 we'd need to pin JAX >= 0.9.1 I think.
Benchmarks show no gains (a slight slowdown in fact) on the forward pass and up to 1.5x on backward (on protenix-v2). Compilation also speeds up by 2x (baseline 67-118s, cuex 38-60s)
protenix-v2