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 + Formula** input.
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| Checkpoint | Epoch | Top-1 sequence acc. | Token acc. | Tanimoto similarity |
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| `nmrtrans-c-nmr-formula.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-nmr-formula.ckpt` | 9059 | 0.2551 | 0.5826 | 0.6015 |
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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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