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fix device conflicts

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RYDE-WORK 2026-01-19 11:33:57 +08:00
parent 0290649df1
commit cbfbd1a7af
1 changed files with 9 additions and 6 deletions
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15
lnp_ml/modeling/models.py
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@ -132,6 +132,9 @@ class LNPModel(nn.Module):
Returns:
stacked: [B, n_tokens, d_model]
"""
# 获取目标设备（从 tabular 数据推断）
device = tabular["comp"].device
# 1. Encode SMILES
rdkit_features = self.rdkit_encoder(smiles) # {"morgan", "maccs", "desc"}
@ -141,14 +144,14 @@ class LNPModel(nn.Module):
# MPNN 特征（如果启用）
if self.use_mpnn:
mpnn_features = self.mpnn_encoder(smiles)
all_features["mpnn"] = mpnn_features["mpnn"]
all_features["mpnn"] = mpnn_features["mpnn"].to(device)
# RDKit 特征
all_features["morgan"] = rdkit_features["morgan"]
all_features["maccs"] = rdkit_features["maccs"]
all_features["desc"] = rdkit_features["desc"]
# RDKit 特征（移到正确设备）
all_features["morgan"] = rdkit_features["morgan"].to(device)
all_features["maccs"] = rdkit_features["maccs"].to(device)
all_features["desc"] = rdkit_features["desc"].to(device)
# Tabular 特征
# Tabular 特征（已在正确设备上）
all_features["comp"] = tabular["comp"]
all_features["phys"] = tabular["phys"]
all_features["help"] = tabular["help"]