Update full-test evaluation metrics
Browse files
README.md
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@@ -14,6 +14,7 @@ This repository contains the NMRTrans checkpoint for **C-NMR + H-NMR** input.
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| Checkpoint | Epoch | Top-1 sequence acc. | Token acc. | Tanimoto similarity |
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| `nmrtrans-c-h-nmr.ckpt` |
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Use this checkpoint with `src/test.py --features` matching the input modalities.
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| Checkpoint | Epoch | Top-1 sequence acc. | Token acc. | Tanimoto similarity |
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| `nmrtrans-c-h-nmr.ckpt` | 7459 | 0.3497 | 0.6795 | 0.6944 |
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Use this checkpoint with `src/test.py --features` matching the input modalities.
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Top-1 sequence accuracy compares RDKit-canonicalized molecules on the released 21,298-sample test split.
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