Asymmetric Contrastive Multimodal Learning for Advancing Chemical Understanding

• URL: http://arxiv.org/abs/2311.06456v3
• Date: Wed, 31 Jul 2024 22:32:34 GMT
• Title: Asymmetric Contrastive Multimodal Learning for Advancing Chemical Understanding
• Authors: Hao Xu, Yifei Wang, Yunrui Li, Pengyu Hong,
• Abstract summary: We introduce Asymmetric Contrastive Multimodal Learning (ACML) as a novel approach tailored for molecules. ACML harnesses the power of effective asymmetric contrastive learning to seamlessly transfer information from various chemical modalities to molecular graph representations. We demonstrate the effectiveness of this framework through large-scale cross-modality retrieval and isomer discrimination tasks.
• Score: 18.217304893881405
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: The versatility of multimodal deep learning holds tremendous promise for advancing scientific research and practical applications. As this field continues to evolve, the collective power of cross-modal analysis promises to drive transformative innovations, leading us to new frontiers in chemical understanding and discovery. Hence, we introduce Asymmetric Contrastive Multimodal Learning (ACML) as a novel approach tailored for molecules, showcasing its potential to advance the field of chemistry. ACML harnesses the power of effective asymmetric contrastive learning to seamlessly transfer information from various chemical modalities to molecular graph representations. By combining pre-trained chemical unimodal encoders and a shallow-designed graph encoder, ACML facilitates the assimilation of coordinated chemical semantics from different modalities, leading to comprehensive representation learning with efficient training. We demonstrate the effectiveness of this framework through large-scale cross-modality retrieval and isomer discrimination tasks. Additionally, ACML enhances interpretability by revealing chemical semantics in graph presentations and bolsters the expressive power of graph neural networks, as evidenced by improved performance in molecular property prediction tasks from MoleculeNet. ACML exhibits its capability to revolutionize chemical research and applications, providing a deeper understanding of the chemical semantics of different modalities.

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