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Ep/qmml#666

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epens94 wants to merge 57 commits intoatomistic-machine-learning:masteratomistic-machine-learning/schnetpack:masterfrom epens94:ep/qmmlepens94/schnetpack:ep/qmmlCopy head branch name to clipboard

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Commits

Commits on Feb 7, 2024

• initial commit

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• commit includdes all files for

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Commits on Feb 12, 2024

• electron embed for painn

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Commits on Feb 13, 2024

• add several evaluation scripts but later refactor and remove if necessary

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• cleanup

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Commits on Feb 19, 2024

• clean up and comments added

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Commits on Mar 6, 2024

• add docstring to electron configuration py

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• clean up gitignore

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• fixing docstring in electronic embedding

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• adding further description to electron configuration

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• add docstring to electronic embedding fix unclear naming

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• revert Z back to 100

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• fix docstring nuclear embedding

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• fix naming in nuclear embedding

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• move ssp to activations module and add docstring

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• change order to be equal in args in nn embedding

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• clear naming of vars and remove redundant code

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• move all embedding classes into one module and delete not needed modules

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• fix of init

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• activation ssp trainable implement,pass nuclear embedding directly

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• bugfix nuclear embedding

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Commits on Mar 7, 2024

• missed one replace string activation function

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• missed one replace string activation functionin elec embedding

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• fix docstring, problem with NaN in activation fn, write docstring more spk style

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• update save model fn to work with wandb

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Commits on Mar 12, 2024

• add electronic embedding to so3 net and bugfix painn and schnet rep

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Commits on Mar 23, 2024

• Merge pull request #6 from epens94/ep/electronicEmbeeding

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Commits on Sep 2, 2024

• added sampler.py file

  

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• stratified sampler works technically

  

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• sampler is adapted to MOMONANO data

  

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• updating qmml branch with master branch stuff

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• Merge branch 'ep/qmml'

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• add bernstein rbf to qmml branch

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• adding adaptive loss fn module needed for qcml dataset

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• taken from branch https://github.com/atomistic-machine-learning/schnetpack/tree/sh/elementwise_statistics

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• just added for qcml dataset, because i wrote the dipole moment in with wrong shape

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Commits on Sep 5, 2024

• to use pretrained model weights

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• simple callback to write out embeds

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• bugfix

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Commits on Sep 6, 2024

• added for embedding analysis

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Commits on Sep 15, 2024

• add total charge and spin as key to rmd17 dataset, should be done for all. Plus callback to set lr on value if specific validation loss threshold reached

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Commits on Sep 20, 2024

• adding needed stuff

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Commits on Oct 7, 2024

• splitting strategy logic implemented to filter out atomtype, visually confirmed with carbon that requested atom type is filtered out

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• adding how many occurences of atomtype in splitting to keep percentagewise option

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• bugfix

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• bugfix to correctly account for groups of atomtypes. Right now logic is kind of hardcoded and oriented for sparse representation of transition metals in qmml dataset, and should be revisited later.…

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Commits on Oct 14, 2024

• clean up of adaptive loss fn

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• rewrite of AtomTypeSplit

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• updated configs to work out of the box with cli

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Commits on Oct 15, 2024

• bugfix

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• include package data

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• add package data

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Commits on Oct 24, 2024

• add first draft qcml dataclass

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• add qcml config

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• changes which came up during PR

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• changes after PR review

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• misc

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