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muammar / ml4chem

ML4Chem: Machine Learning for Chemistry and Materials
https://ml4chem.dev
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Make Pytorch train a Neural Network for mono and multi element training sets #3

Closed muammar closed 5 years ago

muammar commented 5 years ago

Use the Gaussian fingerprints to train a pytorch neural network with energy target vector.

muammar commented 5 years ago

This is doing the job, and it is actually the only thing that the Neural Network Model can do. Now, I have to work more in the data structure to figure out the best way of proceeding for multi-element training.

muammar commented 5 years ago

I am using nn.ModuleDict to save parameters per atom type. It seems to be working well. The next step is guessing biases in a different way.