Scalable Multi-Task Transfer Learning for Molecular Property Prediction

Abstract

Molecules have a number of distinct properties whose importance and application vary. Often, in reality, labels for some properties are hard to achieve despite their practical importance. A common solution to such data scarcity is to use models of good generalization with transfer learning. This involves domain experts for designing source and target tasks whose features are shared. However, this approach has limitations: i). Difficulty in accurate design of source-target task pairs due to the large number of tasks, and ii). corresponding computational burden verifying many trials and errors of transfer learning design, thereby iii). constraining the potential of foundation modeling of multi-task molecular property prediction. We address the limitations of the manual design of transfer learning via data-driven bi-level optimization. The proposed method enables scalable multi-task transfer learning for molecular property prediction by automatically obtaining the optimal transfer ratios. Empirically, the proposed method improved the prediction performance of 40 molecular properties and accelerated training convergence.