set no grad for predict

Author: aditya0by0

chebai/trainer/CustomTrainer.py

@@ -80,6 +80,7 @@ def _resolve_logging_argument(self, key: str, value: Any) -> Tuple[str, Any]:
         else:
             return key, value
 
+    @torch.no_grad()
     def predict_from_file(
         self,
         checkpoint_path: _PATH,
@@ -106,6 +107,7 @@ def predict_from_file(
             save_to=save_to,
         )
 
+    @torch.no_grad()
     def _predict_smiles(
         self,
         checkpoint_path: _PATH,