Post Hoc Regression Refinement via Pairwise Rankings

Kevin Tirta Wijaya, Michael Sun, Minghao Guo, Hans-peter Seidel, Wojciech Matusik, Vahid Babaei

Keywords: prediction refinement, pairwise ranking, molecular property prediction

Abstract: Accurate prediction of continuous properties is essential to many scientific and engineering tasks. Although deep-learning regressors excel with abundant labels, their accuracy deteriorates in data-scarce regimes. We introduce RankRefine, a model-agnostic, plug-and-play post-hoc refinement technique that injects expert knowledge through pairwise rankings. Given a query item and a small reference set with known properties, RankRefine combines the base regressor’s output with a rank-based estimate via inverse-variance weighting, requiring no retraining. In molecular property prediction task, RankRefine achieves up to 10\% relative reduction in mean absolute error using only 20 pairwise comparisons obtained through a general-purpose large language model (LLM) with no finetuning. As rankings provided by human experts or general-purpose LLMs are sufficient for improving regression across diverse domains, RankRefine offers practicality and broad applicability, especially in low-data settings.

Primary Area: General machine learning (supervised, unsupervised, online, active, etc.)

Submission Number: 20643