standard sim

flare/models/contrastive.py

@@ -381,7 +381,7 @@ class FilipContrastive(ContrastiveModel):
         # Calculate scores
         indexes = utils.batch_ptr_to_batch_idx(batch_ptr)
         
-        scores = filip_similarity_batch(spec_enc, mol_enc, spec_mask, mol_mask, reduction='geom', temperature=0.05)
+        scores = filip_similarity_batch(spec_enc, mol_enc, spec_mask, mol_masks)
         scores = torch.split(scores, list(id_to_ct.values()))
 
         cand_smiles = utils.unbatch_list(batch['cand_smiles'], indexes)