| 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. | |