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Optimization to SchNet #42

Merged
merged 1 commit into from
Nov 18, 2021
Merged

Optimization to SchNet #42

merged 1 commit into from
Nov 18, 2021

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peastman
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In many cases, the majority of radial basis functions are negligible for a given interaction. This takes advantage of that to skip unnecessary calculations in the first dense layer. In my tests, it produces about a 20% speedup.

@peastman peastman merged commit e545023 into master Nov 18, 2021
@peastman peastman deleted the rbf branch November 18, 2021 23:55
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