[WIP] Parallel decoupled Kalman filter training

CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package

https://compphysvienna.github.io/n2p2/

GNU General Public License v3.0

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Open singraber opened 4 years ago

singraber commented 4 years ago

Implements decoupled Kalman filter (DEKF) NN training. Different levels of decoupling are possible:

No decoupling (GEKF), limiting case of single weight group.
Element-wise decoupling (ED-GEKF), see also https://doi.org/10.1021/acs.jctc.5b00211
Per-layer decoupling.
Per-node decoupling (NDEKF).
Per-weight decoupling (full decoupling), limiting case.