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README.md
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---
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license: mit
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library_name: pytorch
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tags:
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- chemistry
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- nmr
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- structure-elucidation
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- smiles
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---
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# C-Formula
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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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| --- | ---: | ---: | ---: | ---: |
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| `nmrtrans-c-nmr-formula.ckpt` | 8189 | 0.1813 | 0.5062 | 0.5153 |
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Use this checkpoint with `src/test.py --features` matching the input modalities.
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