
Quantum-Chemical Insights from Deep Tensor Neural Networks - Katydid
https://arxiv.org/abs/1609.08259
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chris_va
I think that training on MD trajectories may be a mistake. Basically they are
just creating a deep learning encoder that learns the MD weights, which are
often notoriously inaccurate.

I may be reading this wrong, though.

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dekhn
I can't actually tell what MD techniques they are using. Citation 28, which
says they're described in supplemental materials, which I cannot find on the
arxiv page.

Either way, I think the right way to do this is to run explicit ab initio
quantum MD (IE, as rigorous as it gets), then train on _those_ trajectories.
They aren't weighted, like classical approximation force fields like AMBER or
MP2 are.

