try out 0.5 default value

predict.py

@@ -71,9 +71,9 @@ def predict(smiles_list):
             predictions[original_smi] = pred_dict
 
     # Add placeholder predictions for invalid SMILES
-    # for smi, is_valid in zip(smiles_list, valid_mask):
-    #     if not is_valid:
-    #         predictions[smi] = {t: 0.0 for t in TARGET_NAMES}
+    for smi, is_valid in zip(smiles_list, valid_mask):
+        if not is_valid:
+            predictions[smi] = {t: 0.5 for t in TARGET_NAMES}
         
 
     return predictions