SupraBench/Binding-Affinity

SupraBench Binding Affinity — Comprehensive Anchor Dataset 📄 Paper: arXiv:2606.13477 💻 Code: https://github.com/Tianyi-Billy-Ma/SupraBench Each row is a host–guest binding-affinity record from SupraBench, enriched with full molecular-structure data for both the host and the guest (SMILES, a 2D depiction, and a 3D conformer) plus the experimental environment (solvent, temperature, pH). It is the structure-complete companion to the SupraBench/bap task split.… See the full description on the dataset page: https://huggingface.co/datasets/SupraBench/Binding-Affinity.