binding_affinity/baselines/baselines.json

{
 "task": "pIC50 of a protein-ligand complex, regression",
 "metric": "affinity_eval/{pdbbind,l3000}_{pearson,spearman}",
 "protocol": "frozen encoder, protein mean-pool and ligand mean-pool concatenated, Linear(2D,D)-ReLU-Linear(D,1), z-scored label un-standardised at eval",
 "encoders": null,
 "encoders_note": "no controlled sweep on this eval set. Published reference points on the same task, for orientation only: Boltz-2 0.63 Pearson on LP-PDBbind, Gator Affinity 0.672",
 "trivial_baseline": null,
 "trivial_baseline_note": "two matter and neither is measured: ligand-only prediction (affinity_input=ligand), and ligand heavy-atom count, which correlates with affinity by itself"
}