Update full-test evaluation metrics

README.md

@@ -14,6 +14,7 @@ This repository contains the NMRTrans checkpoint for **H-NMR** input.
 
 | Checkpoint | Epoch | Top-1 sequence acc. | Token acc. | Tanimoto similarity |
 | --- | ---: | ---: | ---: | ---: |
-| `nmrtrans-h-nmr.ckpt` | 7469 | 0.1994 | 0.5647 | 0.5516 |
+| `nmrtrans-h-nmr.ckpt` | 7459 | 0.2057 | 0.5768 | 0.5617 |
 
 Use this checkpoint with `src/test.py --features` matching the input modalities.
+Top-1 sequence accuracy compares RDKit-canonicalized molecules on the released 21,298-sample test split.