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Add train_cv(without pretrain)

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RYDE-WORK 2026-01-22 18:06:13 +08:00
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6
Makefile
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@ -130,6 +130,12 @@ finetune: requirements
finetune_cv: requirements finetune_cv: requirements
$(PYTHON_INTERPRETER) -m lnp_ml.modeling.train_cv main --init-from-pretrain models/pretrain_delivery.pt $(FREEZE_FLAG) $(MPNN_FLAG) $(DEVICE_FLAG) $(PYTHON_INTERPRETER) -m lnp_ml.modeling.train_cv main --init-from-pretrain models/pretrain_delivery.pt $(FREEZE_FLAG) $(MPNN_FLAG) $(DEVICE_FLAG)
## Train with cross-validation on internal data only (5-fold, amine-based split)
.PHONY: train_cv
train_cv: requirements
$(PYTHON_INTERPRETER) -m lnp_ml.modeling.train_cv main $(FREEZE_FLAG) $(MPNN_FLAG) $(DEVICE_FLAG)
## Evaluate CV finetuned models on test sets (auto-detects MPNN from checkpoint) ## Evaluate CV finetuned models on test sets (auto-detects MPNN from checkpoint)
.PHONY: test_cv .PHONY: test_cv
test_cv: requirements test_cv: requirements

2
models/finetune_cv/config.json
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@ -11,6 +11,6 @@
"batch_size": 32, "batch_size": 32,
"epochs": 100, "epochs": 100,
"patience": 15, "patience": 15,
"init_from_pretrain": "models/pretrain_delivery.pt", "init_from_pretrain": null,
"freeze_backbone": false "freeze_backbone": false
} }

34
models/finetune_cv/cv_results.json
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@ -2,38 +2,38 @@
"fold_results": [ "fold_results": [
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"config": { "config": {
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@ -48,7 +48,7 @@
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"freeze_backbone": false "freeze_backbone": false
} }
} }

781
models/finetune_cv/fold_0/history.json
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@ -1,530 +1,509 @@
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@ -131,15 +131,15 @@
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@ -150,10 +150,10 @@
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@ -164,8 +164,8 @@
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@ -173,15 +173,15 @@
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@ -206,23 +206,23 @@
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@ -231,10 +231,10 @@
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@ -243,26 +243,26 @@
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@ -273,10 +273,10 @@
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@ -287,8 +287,8 @@
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