Dev ccs#21

Draft

ch4perone wants to merge 38 commits intomainfrom

Commits on Nov 12, 2024

test push 2
lbarbut
committed

Commits on Nov 13, 2024

loaded and preprocessed data
lbarbut
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Commits on Nov 15, 2024

add CCS prediction to pred_all function
lbarbut
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Commits on Nov 20, 2024

predict ccs values and calculate mse
lbarbut
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Commits on Nov 26, 2024

analysed what affects error rates
lbarbut
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Commits on Dec 13, 2024

added RARE_ELEMENTS
igalins
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added element distribution property
lbarbut
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rewrote parts that were deleted because of the crash
lbarbut
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Commits on Dec 17, 2024

Begin implementing abstract Trainer class

ch4perone
authored and
lbarbut
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Rename debug_mode variable

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

ch4perone
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lbarbut
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Debug new trainer class

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

ch4perone
authored and
lbarbut
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Perform 100% run

ch4perone
authored and
lbarbut
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Perform 75% run

ch4perone
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lbarbut
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Perform 50% run

ch4perone
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lbarbut
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Perform 25% run

ch4perone
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lbarbut
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Perform 10% run & plot performances

ch4perone
authored and
lbarbut
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PropertyTrainer class defined to train model that does CCS predictions
lbarbut
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Commits on Jan 8, 2025

Commits on Feb 18, 2025

Commits on Feb 19, 2025

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

Commits on Feb 21, 2025

Commits on Feb 28, 2025

added Sulfur as a rare element
lbarbut
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added calc_abs_elem_distr function
lbarbut
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created more plots for Test Results
lbarbut
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Commits on Mar 31, 2025

added new features to linear and mlp model
lbarbut
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cleared all outputs
lbarbut
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Commits on Jun 24, 2025

added extra plots; implemented LoRA wrapper and benchmarking
lbarbut
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Commits on Sep 23, 2025

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