Dev ccs - #21

Draft

ch4perone wants to merge 38 commits into

mainfrom

Commits on Nov 12, 2024

test push 2
lbarbut
committed
c3fca68

Commits on Nov 13, 2024

loaded and preprocessed data
lbarbut
committed
0b7e7e8

Commits on Nov 15, 2024

add CCS prediction to pred_all function
lbarbut
committed
cc73892

Commits on Nov 20, 2024

predict ccs values and calculate mse
lbarbut
committed
e728f2f

Commits on Nov 26, 2024

analysed what affects error rates
lbarbut
committed
6cb292f

Commits on Dec 13, 2024

added RARE_ELEMENTS
igalins
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78d096b
added element distribution property
lbarbut
committed
06954d0
rewrote parts that were deleted because of the crash
lbarbut
committed
3d2abfc

Commits on Dec 17, 2024

Begin implementing abstract Trainer class

ch4perone
authored and
lbarbut
committed
733cfda
Rename debug_mode variable

ch4perone
authored and
lbarbut
committed
2e52e77
Implement Super/Subclass of GNN.Trainer and test in debug mode

ch4perone
authored and
lbarbut
committed
f863437
Debug new trainer class

ch4perone
authored and
lbarbut
committed
511b6b2
Clean up trainer classes and checkpoint system | Tested in debug mode

ch4perone
authored and
lbarbut
committed
0a5c7ec
Perform 100% run

ch4perone
authored and
lbarbut
committed
2b02af5
Perform 75% run

ch4perone
authored and
lbarbut
committed
c8736d4
Perform 50% run

ch4perone
authored and
lbarbut
committed
b9cbbd0
Perform 25% run

ch4perone
authored and
lbarbut
committed
3917fad
Perform 10% run & plot performances

ch4perone
authored and
lbarbut
committed
2e28c16
PropertyTrainer class defined to train model that does CCS predictions
lbarbut
committed
748ab3b

Commits on Jan 8, 2025

default value of with_rt and with_ccs set to True in forward func
lbarbut
committed
3df8cd8
added element_distribution attribute
lbarbut
committed
cb7fdee
created PropertyTrainer class, can be usedd to train a model according to a property
lbarbut
committed
c3c0998

Commits on Feb 18, 2025

added test keys to generate self.test_data
lbarbut
committed
1d99971
created LinearModel and MLPModel, added test function to PropertyTrainer, Linear and MLP don't work well
lbarbut
committed
8085562

Commits on Feb 19, 2025

added more test metrics to get_default_metrics func
lbarbut
committed
5f3ddfe
added weight to as_geometric_data function
lbarbut
committed
a55628c
fixed linear and mlp models, implemented more test statistics and visualization
lbarbut
committed
961b8c5

Commits on Feb 21, 2025

added 'precursor_positive' attribute
lbarbut
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42f84a5
linear and mlp model takes precursor_positive as input, filtered_df and new plots
lbarbut
committed
3e7cc47

Commits on Feb 28, 2025

added Sulfur as a rare element
lbarbut
committed
512de15
added calc_abs_elem_distr function
lbarbut
committed
69b029a
created more plots for Test Results
lbarbut
committed
306996a

Commits on Mar 31, 2025

added new features to linear and mlp model
lbarbut
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187d9c9
cleared all outputs
lbarbut
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0c6a7af

Commits on Jun 24, 2025

added extra plots; implemented LoRA wrapper and benchmarking
lbarbut
committed
9c5ae7d

Commits on Sep 23, 2025

Metadaten um spaeter zu visualisieren
lbarbut
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dbfcf79
LoRA Wrapper debug, leafs freezen
lbarbut
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ac33bf6
Merge main
lbarbut
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c35476b