RichardHuang0001/ms-nmr-representation-release: v1.0.1 - Publication Release (Zenodo DOI)

Publication release of the code for the paper submitted to Digital Discovery (Royal Society of Chemistry).

Contains:

• Set Transformer pretraining code
• Strict-protocol H/C cross-modal alignment experiments
• Downstream classification and ablation code

This is a clean snapshot with no development history. The corresponding processed dataset is available via Zenodo (DOI to be added).

For reproduction instructions, see reproduce.sh.