Is Meta-training Really Necessary for Molecular Few-Shot Learning ?
Philippe Formont Hugo Jeannin Pablo Piantanida Ismail Ben Ayed
Few-shot learning has recently attracted significant interest in drug
discovery, with a recent, fast-growing literature mostly involving convoluted
meta-learning strategies. We revisit the more straightforward fine-tuning
approach for molecular data, and propose a regularized quadratic-probe loss
based on the the Mahalanobis distance. We design a dedicated block-coordinate
descent optimizer, which avoid the degenerate solutions of our loss.
Interestingly, our simple fine-tuning approach achieves highly competitive
performances in comparison to state-of-the-art methods, while being applicable
to black-box settings and removing the need for specific episodic pre-training
strategies. Furthermore, we introduce a new benchmark to assess the robustness
of the competing methods to domain shifts. In this setting, our fine-tuning
baseline obtains consistently better results than meta-learning methods.