Harinishree Sathu

Beyond Random Splits: Evaluating Drug-Target Affinity Models Under Chemically and Biologically Motivated Distribution Shifts Copy

Drug-target affinity (DTA) prediction is widely used to prioritize candidate compounds before costly experimental screening. DTA models are often compared under a single data split, even though deployment may require extrapolation to new chemical series, new protein targets, or both. We ask whether the distribution shi...