Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model
Xiangxiang Zeng,
Peng Zhou,
Jianmin Wang
et al.
Abstract:While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and properties remains a challenge. Here, we introduce a multi-constraint molecular generation large language model, TSMMG, which, akin to a student, incorporates knowledge from various small models and tools, namely, the 'teachers'. To train TSMMG, we construct a large set of text-molecule pairs by extracting molecular knowledge from thes… Show more
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