ssr truncate ssr loss to 10 and fix verbose

Author: liugangcode

torch_molecule/predictor/ssr/model.py

@@ -273,7 +273,7 @@ def compute_loss(self, batched_data, criterion, coarse_ratios=[0.8, 0.9], cmd_co
             import warnings
             warnings.warn(f"SSR loss is too large: {ssr_loss}, truncating to 10")
             ssr_loss = 10
-        total_loss = pred_loss + cmd_coeff * ssr_loss
+        total_loss = pred_loss + ssr_loss
 
         return total_loss, pred_loss, ssr_loss
 

torch_molecule/predictor/ssr/modeling_ssr.py

@@ -128,9 +128,6 @@ def _convert_to_pytorch_data(self, X, y=None):
                     setattr(g, f"coarsened_edge_attr_{coarse_ratio_postfix}", coarse_edge_attr)
                 setattr(g, f"num_coarse_nodes_{coarse_ratio_postfix}", torch.tensor(num_clusters))
                 setattr(g, f"clusters_{coarse_ratio_postfix}", clusters)
-            
-            if self.verbose:
-                print(f"Processed molecule {idx}: {g.num_nodes} nodes, coarsened versions added")
 
             pyg_graph_list.append(g)