metadata
license: mit
library_name: pytorch
tags:
- chemistry
- nmr
- structure-elucidation
- smiles
H-Formula
This repository contains the NMRTrans checkpoint for H-NMR + Formula input.
| Checkpoint | Epoch | Top-1 sequence acc. | Token acc. | Tanimoto similarity |
|---|---|---|---|---|
nmrtrans-h-nmr-formula.ckpt |
9589 | 0.3719 | 0.6673 | 0.6902 |
Use this checkpoint with src/test.py --features matching the input modalities.