From Human Labels to Literature: Semi-Supervised Learning of NMR Chemical Shifts at Scale

Environment

pip install -r requirements.txt

Datasets & Models

All pretrained weights, datasets, and trained checkpoints are available on Zenodo.

• Download the pretrained weights and place them in ./weight/.
• Download the datasets and place them in ./data/.

Running

• H/C

  sh script/run_H.sh   # or run_C.sh

• H/C with solvent

  sh script/run_H_with_solv.sh

• Heteroatoms (F / P / B / Si)

  sh script/run_heteroatoms.sh F   # or P/B/Si

License

This project is licensed under the terms of the MIT license. See LICENSE for additional details.