DQC self-consistency check

OxfordHED / dqc

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

https://dqc.readthedocs.io/

Apache License 2.0

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DQC self-consistency check #5

Open KarimAED opened 6 months ago

KarimAED commented 6 months ago

We need to verify whether DQC can learn energies produced by itself.

KarimAED commented 6 months ago

Tasks:

[x] Build a script to generate DQC energies and densities for Mols
[x] Build a script to assemble training data from energies and densities
[x] Start with training from a single molecule
[x] Gradually increase the number of molecules in training vs testing
[ ] Implement a more robust inference script to test progress

KarimAED commented 6 months ago

Training on a single molecule running with little progress across 70 epochs. possibly because of bad hyperparametrization.

KarimAED commented 6 months ago

Success of training has been fixed for different quantities individually. Weighting and learning rates may have to be adjusted to learn on multiple quantities successfully.