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combidvc.yaml
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train_combi:
cmd: python3 scripts/train_combi.py
deps: - data/CombiSolu-Exp.csv
- scripts/train_combi.py
- src/model.py
- src/dataloader.py
- scripts/combi_config.json
outs:
- results/combi/models/:
persist: true
plot_combi:
cmd: python3 scripts/explain_combi.py
deps:
- data/CombiSolu-Exp.csv
- src/model.py
- src/dataloader.py
- scripts/explain_combi.py
- results/combi/models/
- scripts/combi_config.json
outs:
- results/combi/viz/:
persist: true
combi:
cmd: echo "Finished full combi solubility pipeline"
deps:
- results/combi/models/
- results/combi/viz/
train_shap:
cmd: python3 scripts/train_aqueous.py
deps:
- data/AqueousSolu.csv
- scripts/train_aqueous.py
- src/model.py
- src/dataloader.py
- scripts/model_cfg.json
outs:
- results/shap/models/:
persist: true
plot_shap:
cmd: python3 scripts/explain_shap.py
deps:
- data/AqueousSolu.csv
- src/model.py
- src/explainer.py
- scripts/explain_shap.py
- results/shap/models/
outs:
- results/shap/AqueousSolu_SHAP.csv
- results/shap/viz/:
persist: true
shap:
cmd: echo "Finished full SHAP aqueous solubility pipeline"
deps:
- results/shap/models/
- results/shap/viz/
###############################################################
########################### CMC ###############################
# mkdir results/cmc/{models, viz_ours, viz_shap}
train_cmc:
cmd: python3 scripts/train_cmc.py
deps:
- data/cmcdata.csv
- data/cmcdata_micellization.csv
- scripts/train_cmc.py
- src/model.py
- src/prop_loader.py
- scripts/cmc_config.json
outs:
- results/cmc/models/:
persist: true
plot_cmc:
cmd: python3 scripts/explain_cmc.py
deps:
- data/cmcdata.csv
- data/cmcdata_micellization.csv
- src/prop_loader.py
- src/model.py
- src/explainer.py
- scripts/cmc_config.json
- scripts/explain_cmc.py
- results/cmc/models/
outs:
- results/cmc/cmc_predictions.csv
- results/cmc/viz_ours/:
persist: true
# REPLACED BY train_cmc with config:shap?
# train_cmc_shap:
# cmd: python3 scripts/train_shap_cmc.py
# deps:
# - data/cmc_dataset.csv
# - scripts/train_shap_cmc.py
# - src/model.py
# - src/prop_loader.py
# - scripts/cmc_config.json
# outs:
# - results/cmc/models_shap/:
# persist: true
shap_cmc:
cmd: python3 scripts/explain_shap_cmc.py
deps:
- data/cmcdata.csv
- data/cmcdata_micellization.csv
- src/prop_loader.py
- src/model.py
- src/explainer.py
- scripts/cmc_config.json
- scripts/explain_shap_cmc.py
- results/cmc/models/
outs:
- results/cmc/cmc_shap_predictions.csv
- results/cmc/viz_shap/:
persist: true
cmc:
cmd: echo "Finished full cmc + shap explainability pipeline"
deps:
- results/cmc/models/
- results/cmc/viz_ours/
- results/cmc/viz_shap/