AI RESEARCH
Reliable OOD Virtual Screening with Extrapolatory Pseudo-Label Matching
arXiv CS.AI
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ArXi:2406.01825v5 Announce Type: replace-cross Machine learning (ML) models are increasingly deployed for virtual screening in drug discovery, where the goal is to identify novel, chemically diverse scaffolds while minimizing experimental costs. This creates a fundamental challenge: the most valuable discoveries lie in out-of-distribution (OOD) regions beyond the