NMRTrans
Collection
Pretrained NMRTrans checkpoints for NMR-based structure elucidation. GitHub: https://github.com/little1d/NMRTrans • 7 items • Updated • 1
C-Formula
This repository contains the NMRTrans checkpoint for C-NMR + Formula input.
| Checkpoint | Epoch | Top-1 sequence acc. | Token acc. | Tanimoto similarity |
|---|---|---|---|---|
nmrtrans-c-nmr-formula.ckpt |
9059 | 0.2551 | 0.5826 | 0.6015 |
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.
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