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mini-batch based solver? #499

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mrshirts opened this issue May 14, 2023 · 0 comments
Open

mini-batch based solver? #499

mrshirts opened this issue May 14, 2023 · 0 comments

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@mrshirts
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One idea raised was to speed MBAR up without losing precision is to start the simulation using minibatching; using something like ADAM or other stochastic gradient solvers as often used in ML. It won't be as accurate, but we can switch to Newton-Raphson when it gets close enough.

Looking at various implementations, it seems that using something like scikit learn would introduce too many dependencies and require squeezing the data into a weird shape, so reimplementing may be the best bet.

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