Accurate bioactivity prediction is a central challenge in early-stage drug discovery, as individual assays often contain too few measurements to train reliable models independently.
Meta-learning offers a principled approach to this few-shot setting, but assay heterogeneity may limit its effectiveness.
Testing the Hypothesis
Here, we test this hypothesis and show that meta-learning performance degrades as meta-training tasks become more heterogeneous.
Introducing MetaHeta
To address this, we introduce MetaHeta, a meta-learning framework that accounts for assay heterogeneity by conditioning predictions on auxiliary data from related assays, with relatedness defined flexibly from available assay information.
The architecture of MetaHeta combines linear attention over large auxiliary datasets with exact attention over scarce task-specific context, enabling efficient scaling to the former without compromising exact attention over the latter.
Demonstrating Benefits
We demonstrate the benefits of our approach on assays from ChEMBL and BindingDB, improving few-shot bioactivity prediction and downstream compound prioritization in retrospective Bayesian optimization.