Yanchen Luo
2023
MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter
Zhiyuan Liu
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Sihang Li
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Yanchen Luo
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Hao Fei
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Yixin Cao
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Kenji Kawaguchi
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Xiang Wang
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Tat-Seng Chua
Proceedings of the 2023 Conference on Empirical Methods in Natural Language Processing
Language Models (LMs) have demonstrated impressive molecule understanding ability on various 1D text-related tasks. However, they inherently lack 2D graph perception — a critical ability of human professionals in comprehending molecules’ topological structures. To bridge this gap, we propose MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter. MolCA enables an LM (i.e., Galactica) to understand both text- and graph-based molecular contents via the cross-modal projector. Specifically, the cross-modal projector is implemented as a Q-Former to connect a graph encoder’s representation space and an LM’s text space. Further, MolCA employs a uni-modal adapter (i.e., LoRA) for the LM’s efficient adaptation to downstream tasks. Unlike previous studies that couple an LM with a graph encoder via cross-modal contrastive learning, MolCA retains the LM’s ability of open-ended text generation and augments it with 2D graph information. To showcase its effectiveness, we extensively benchmark MolCA on tasks of molecule captioning, IUPAC name prediction, and molecule-text retrieval, on which MolCA significantly outperforms the baselines.
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Co-authors
- Zhiyuan Liu 1
- Sihang Li 1
- Hao Fei 1
- Yixin Cao 1
- Kenji Kawaguchi 1
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