arXiv AI
Jul 29

Beyond Predictive Accuracy: A Reliability-Aware Audit of Molecular Representations for Human Olfaction

arXiv:2607. 24848v1 Announce Type: cross Abstract: Pretrained molecular encoders are commonly evaluated through downstream prediction, but predictive accuracy alone does not establish that a learned representation captures reproducible scientific structure, adds information beyond strong conventional baselines, or transfers out of distribution.

By Kai Lun Huang (California State University, Fullerton), Wei Chieh Sun (University of Washington)