MHNfs: Prompting In-Context Bioactivity Predictions for Low-Data Drug Discovery.

Abstract

Today's drug discovery increasingly relies on computational and machine learning approaches to identify novel candidates, yet data scarcity remains a significant challenge. To address this limitation, we present MHNfs, an application specifically designed to predict molecular activity in low-data scenarios. At its core, MHNfs leverages a state-of-the-art few-shot activity prediction model, named MHNfs, which has demonstrated strong performance across a large set of prediction tasks in the benchmark data set FS-Mol. The application features an intuitive interface that enables users to prompt the model for precise activity predictions based on a small number of known active and inactive molecules, akin to interactive interfaces for large language models. To evaluate its efficacy, we simulate real-world scenarios by recasting PubChem bioassays as few-shot prediction tasks. MHNfs offers a streamlined and accessible solution for deploying advanced few-shot learning models, providing a valuable tool for accelerating drug discovery.