Publication
Large Language Models are In-Context Molecule Learners
Molecule Discovery, Large Language Models
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Citation
Jiatong Li, Wei Liu, Zhihao Ding, Wenqi Fan, Yuqiang Li, Qing Li. (2025). Large Language Models are In-Context Molecule Learners. IEEE TKDE.
About this work
In-Context Molecule Adaptation (ICMA) trains language models to connect molecules with textual descriptions using retrieved examples. The pipeline combines cross-modal retrieval, post-retrieval re-ranking, and In-Context Molecule Tuning.
BM25 caption retrieval and molecular graph retrieval supply examples. Sequence reversal and random walks re-rank those examples before tuning the model for molecule-caption translation.