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Ligand Discovery on 100 Proteins Min Top-3 endpoint

13MLT (Target PIC 7.0)Random
11.9612.2312.512.77May 6, 2026

Evaluation results

MethodLinks
Random2026.05132146140348
XGBoost2026.0513223982186
GP-EI2026.0513203370176
MLP2026.0512183178199
XGBRegressor2026.0512203478201
TabPFN2026.0512193594217
TabM2026.05122041115249
GP-M2026.05122141112235
GP-UCB2026.0512223899217
GP-PI2026.0512193380184
SPADE2026.0512182971168