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C-H-Formula
little1d/C-H-Formula
C-H-Formula is a machine learning model from little1d. Use it for the machine learning task on the model card, and read the license before you ship it in a product. It is set up for pytorch. The card lists the license as mit.
This repository contains NMRTrans checkpoints for C-NMR + H-NMR + Formula input.
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Public
Updated Aug 10, 2026
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2.2 GB
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.ckpt1.5 GB · 100%
At a glance
- Library
- pytorch
- License
- mit
- Access
- Public
- Created
- Jul 2, 2026
- Updated
- Aug 10, 2026
- SHA
- 77df7a99
Model card
From the Hugging Face model README
C-H-Formula
This repository contains NMRTrans checkpoints for C-NMR + H-NMR + Formula input.
| Checkpoint | Code branch | Epoch | Top-1 | Top-3 | Top-10 | Token acc. | Tanimoto similarity |
|---|---|---|---|---|---|---|---|
nmrtrans-c-h-nmr-formula.ckpt | main | 5409 | 0.4447 | - | - | 0.7229 | 0.7569 |
nmrtrans-c-h-nmr-formula-nmrexp.ckpt | bugfix | 2719 | 0.4924 | 0.6587 | 0.7403 | 0.7726 | 0.8159 |
The updated checkpoint was trained on the merged NMRTrans + NMRExp corpus with the corrected Set Transformer peak mask and the expanded 223-token SMILES vocabulary. Its validation-best checkpoint was reached after approximately 4 days 18 hours 41 minutes on four H200 GPUs. The reported result uses the cleaned 113,323-record subset of the newly held-out test split. Because the corpus and split changed, the two rows are not a controlled single-factor ablation.
Use the original checkpoint with the repository main branch. Use the NMRExp-merged checkpoint with the bugfix branch, which includes the matching mask behavior, vocabulary, and configuration.
git switch bugfix
huggingface-cli download little1d/C-H-Formula \
nmrtrans-c-h-nmr-formula-nmrexp.ckpt \
--local-dir checkpoints/pretrained
python src/test.py \
--config_path configs/config.yaml \
--ckpt_path checkpoints/pretrained/nmrtrans-c-h-nmr-formula-nmrexp.ckpt \
--features c_nmr,h_nmr,formula
- Library
- pytorch
- License
- mit
- Created
- Jul 2, 2026
- Updated
- Aug 10, 2026