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Add Kernel Ridge Regression #7

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8 of 10 tasks
muammar opened this issue Jan 23, 2019 · 0 comments
Open
8 of 10 tasks

Add Kernel Ridge Regression #7

muammar opened this issue Jan 23, 2019 · 0 comments
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@muammar
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enhancement New feature or request
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Kernel Ridge Regr...

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@muammar
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muammar commented Jan 23, 2019 •
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I already did this before. I have to add this model and modify the data class so that the code is not slow. This is related to issue #2.

  • Build kernel matrix per atom.
  • Train model with Cholesky.
  • Compute just triangular kernel matrix to save computational time.
  • Logging different parts of the tasks.
  • Save/load parameters to file.
  • Predictions.
  • Clean up the code.
  • Parallelization.
  • Make it possible to do a calc.get_potential_energy(atoms) in memory.
  • Support sigmaper atom.
@muammar muammar added the enhancement New feature or request label Jan 23, 2019
@muammar muammar added this to the Kernel Ridge Regression milestone Jan 23, 2019
@muammar muammar self-assigned this Mar 15, 2019
muammar added a commit that referenced this issue Mar 17, 2019
@muammar
The KernelRidge class can train.
e5521a5 
- The building of the kernel matrix is parallelized with dask.
- Code is PEP8 and Pyflakes clean.
- This commit advances issue #7.
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@muammar