MoleHD: Ultra-Low-Cost Drug Discovery using Hyperdimensional Computing (2106.02894v3)

Abstract: Modern drug discovery is often time-consuming, complex and cost-ineffective due to the large volume of molecular data and complicated molecular properties. Recently, machine learning algorithms have shown promising results in virtual screening of automated drug discovery by predicting molecular properties. While emerging learning methods such as graph neural networks and recurrent neural networks exhibit high accuracy, they are also notoriously computation-intensive and memory-intensive with operations such as feature embeddings or deep convolutions. In this paper, we propose a viable alternative to existing learning methods by presenting MoleHD, a method based on brain-inspired hyperdimensional computing (HDC) for molecular property prediction. We develop HDC encoders to project SMILES representation of a molecule into high-dimensional vectors that are used for HDC training and inference. We perform an extensive evaluation using 29 classification tasks from 3 widely-used molecule datasets (Clintox, BBBP, SIDER) under three splits methods (random, scaffold, and stratified). By an comprehensive comparison with 8 existing learning models including SOTA graph/recurrent neural networks, we show that MoleHD is able to achieve highest ROC-AUC score on random and scaffold splits on average across 3 datasets and achieve second-highest on stratified split. Importantly, MoleHD achieves such performance with significantly reduced computing cost and training efforts. To the best of our knowledge, this is the first HDC-based method for drug discovery. The promising results presented in this paper can potentially lead to a novel path in drug discovery research.