Implement an equivariant molecule graph model - Githubissues

InfluenceFunctional / MXtalTools

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Implement an equivariant molecule graph model #61

Closed InfluenceFunctional closed 10 months ago

InfluenceFunctional commented 1 year ago

compatible with our current graph model setup / wrappers
preferably built in to our current molecule graph model
equivariance tests
benchmark on density tasks

InfluenceFunctional commented 1 year ago

Maybe this one https://github.com/vgsatorras/egnn