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Who says you cannot do deep learning and molecular dynamics? There are a couple of recent examples of neural networks to predicted energies and gradients allowi
by rgbombarelli 10y ago
Who says you cannot do deep learning and molecular dynamics? There are a couple of recent examples of neural networks to predicted energies and gradients allowing faster computation and larger time steps in MD simulations.
https://arxiv.org/abs/1609.08259 https://arxiv.org/abs/1609.08259