Multimodal Fusion with Relational Learning for Molecular Property Prediction
Keywords: Molecular Graph Representation Learning, Multi-modality Learning, Contrastive Learning, Drug Discovery
Abstract: Graph-based molecular representation learning is essential for accurately predicting molecular properties in drug discovery and materials science; however, it faces significant challenges due to the intricate relationships among molecules and the limited chemical knowledge utilized during training. While contrastive learning is often employed to handle molecular relationships, its reliance on binary metrics is insufficient for capturing the complexity of these interactions. Multimodal fusion has gained attention for property reasoning, but previous work has explored only a limited range of modalities, and the optimal stages for fusing different modalities in molecular property tasks remain underexplored. In this paper, we introduce MMFRL (Multimodal Fusion with Relational Learning for Molecular Property Prediction), a novel framework designed to overcome these limitations. Our method enhances embedding initialization through multi-modal pre-training using relational learning. We also conduct a systematic investigation into the impact of modality fusion at different stages—early, intermediate, and late—highlighting their advantages and shortcomings. Extensive experiments on MoleculeNet benchmarks demonstrate that MMFRL significantly outperforms existing methods. Furthermore, MMFRL enables task-specific optimizations. Additionally, the explainability of MMFRL provides valuable chemical insights, emphasizing its potential to enhance real-world drug discovery applications.
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Primary Area: applications to physical sciences (physics, chemistry, biology, etc.)
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Submission Number: 8873
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