DFusMol: predicting molecular properties based on dual-channel attention

TL;DR

DFusMol is a new method for predicting molecular properties by combining atomic and motif-level information using a dual-channel attention mechanism, leading to improved accuracy in drug discovery.

Contribution

DFusMol introduces a dual-channel attention framework that integrates atomic and motif-level features for enhanced molecular property prediction.

Findings

DFusMol outperforms state-of-the-art models on six of nine benchmark datasets.

The dual-channel attention mechanism effectively captures hierarchical molecular complexity.

The method shows strong potential for drug design and lead compound screening.

Abstract

Accurate molecular property prediction is fundamental to modern drug discovery and materials design. However, prevailing computational methods are often insufficient, as they rely on single-granularity structural representations that fail to capture the hierarchical complexity of molecular systems. To address this challenge, we propose a new approach to molecular representation learning that incorporates structural information across multiple scales. We design DFusMol (Dual Fusion with Global and Local Attention), a novel framework inspired by multi-modal learning. DFusMol employs graph encoders to capture features from both atomic-level molecular graphs and motif-level graphs derived from chemical rules. A customized global-local attention mechanism then blends these diverse features to build comprehensive molecular representations. Experiments on nine public benchmark datasets reveal that DFusMol delivers top-tier predictive performance across all tasks, outperforming state-of-the-art self-supervised learning models on six of them. By effectively integrating atomic- and motif-level information, DFusMol provides an innovative and efficient solution for molecular property prediction, enhancing representation learning methodologies and demonstrating strong potential for applications in drug design and lead compound screening.

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