metadata
license: mit
library_name: pytorch
tags:
- chemistry
- nmr
- structure-elucidation
- smiles
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 |
8189 | 0.1813 | 0.5062 | 0.5153 |
Use this checkpoint with src/test.py --features matching the input modalities.