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base: RYDE-WORK:182f7853d714e1e14edcbaebc2c700d07b1fdf81
Branches Tags
RYDE-WORK:main
RYDE-WORK:feat/moe-layer
RYDE-WORK:feature/llm-encoder
..
compare: RYDE-WORK:33fe637364b9ff8fd0b26553c1fa9c6e8acd8460
Branches Tags
RYDE-WORK:feat/moe-layer
RYDE-WORK:feature/llm-encoder
RYDE-WORK:main

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182f7853d7 ... 33fe637364

2 changed files with 2 additions and 16 deletions
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2
lnp_ml/modeling/models.py
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@ -25,7 +25,7 @@ DEFAULT_INPUT_DIMS = {
"mpnn": 600, # D-MPNN embedding
"morgan": 1024, # Morgan fingerprint
"maccs": 167, # MACCS keys
"desc": 217, # RDKit descriptors
"desc": 210, # RDKit descriptors
# Channel B: 配方/实验条件
"comp": 5, # 配方比例
"phys": 12, # 物理参数 one-hot

16
lnp_ml/modeling/predict.py
View File

@ -55,13 +55,6 @@ def load_model(
fusion_strategy=config["fusion_strategy"],
head_hidden_dim=config["head_hidden_dim"],
dropout=config["dropout"],
use_llm=config.get("use_llm", False),
llm_model_path=config.get("llm_model_path", "models/molt5-base"),
llm_freeze=config.get("llm_freeze", True),
llm_use_lora=config.get("llm_use_lora", False),
llm_lora_r=config.get("llm_lora_r", 8),
llm_lora_alpha=config.get("llm_lora_alpha", 16),
llm_lora_dropout=config.get("llm_lora_dropout", 0.05),
mpnn_ensemble_paths=ensemble_paths,
mpnn_device=mpnn_device,
)
@ -73,16 +66,9 @@ def load_model(
fusion_strategy=config["fusion_strategy"],
head_hidden_dim=config["head_hidden_dim"],
dropout=config["dropout"],
use_llm=config.get("use_llm", False),
llm_model_path=config.get("llm_model_path", "models/molt5-base"),
llm_freeze=config.get("llm_freeze", True),
llm_use_lora=config.get("llm_use_lora", False),
llm_lora_r=config.get("llm_lora_r", 8),
llm_lora_alpha=config.get("llm_lora_alpha", 16),
llm_lora_dropout=config.get("llm_lora_dropout", 0.05),
)
model.load_state_dict(checkpoint["model_state_dict"], strict=False)
model.load_state_dict(checkpoint["model_state_dict"])
model.to(device)
model.eval()