In-Context Learning for Few-Shot Molecular Property Prediction
Christopher Fifty Jure Leskovec Sebastian Thrun
In-context learning has become an important approach for few-shot learning in
Large Language Models because of its ability to rapidly adapt to new tasks
without fine-tuning model parameters. However, it is restricted to applications
in natural language and inapplicable to other domains. In this paper, we adapt
the concepts underpinning in-context learning to develop a new algorithm for
few-shot molecular property prediction. Our approach learns to predict
molecular properties from a context of (molecule, property measurement) pairs
and rapidly adapts to new properties without fine-tuning. On the FS-Mol and
BACE molecular property prediction benchmarks, we find this method surpasses
the performance of recent meta-learning algorithms at small support sizes and
is competitive with the best methods at large support sizes.