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Are NNs producing useful results in this area? I'm on the density functional theory side of things, so much smaller scales than MD. To me, it's not clear wheth
by bocklund 7y ago
Are NNs producing useful results in this area? I'm on the density functional theory side of things, so much smaller scales than MD.
To me, it's not clear whether we are good at quantifying when a neural net is well-parameterized in atomistic simulations.
The limitations of MD simulations and all the built in assumptions are well understood. We can reason about where our simulations might fail, even for very large systems. It's always a question about whether the underlying model can capture all the physics that occurs.
With a NN or other black box model, there's no way to reason about it except for benchmarking test/validation sets that (hopefully) capture the physics that you care about, but you still cannot really reason about how well the model will extrapolate to multiple interacting physics with different magnitudes at different length scales.
- dekhn 7y agoI don't think anybody has shown that NNs produce better predictions of protein models (yet). The limitations of MD aren't well understood. We don't know the implications of using a polarizable water model other than to say "it should be more accurate". All the statements you make about NNs apply to MDs since MDs are basically feedforward ASTs with the same level of complexity and non-linearity as NNs.