Grassy dit#3

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shaulTol wants to merge 20 commits intomainfrom

update-grassy_dit

Commits on Dec 15, 2025

Update grassy_dit
shaulTol
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Commits on Dec 24, 2025

adding 2 new properties of interest for training the baseline grassy on zinc subset
shaulTol
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loaded the 12k smaller benchmark version of zinc, processed it and saved it as smiles to fit the pipeline
shaulTol
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fixed BalabanJ, BertzCT, and Ipc property calculations using Descriptors module; all 12 molecular properties now computed successfully for ZINC12K dataset with statistics
shaulTol
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Add FSP3 (fraction sp3 carbons) property to molecular descriptors; ZINC12K dataset now includes 13 properties
shaulTol
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Configure train_learnable_scattering.py to train on ZINC12K dataset with 13 properties and improving 2 mild ineeficincies in load zinc.. related to this training
shaulTol
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modified both train scripts for the current run aon a gpu
shaulTol
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2 extra edits allowing robustness over different numbers of predicted properites (no need to hardcode it anymore)
shaulTol
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Commits on Dec 28, 2025

trained grassy on zinc12k
shaulTol
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Commits on Dec 30, 2025