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

arXiv:2610.03456 · cs.LG · Submitted 2026-10-02 · Read on arXiv

cs.LG

Submitted: 2026-10-02

Updated: 2026-10-02

Comments: Accepted to the NeurIPS 2026 Workshop on AI for Drug Discovery (AI4DD)

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Distribution Shift — 1× in this paper · explained in 7 episodes
• Distribution Shifts — 1× in this paper · explained in 2 episodes

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