The invention discloses a monomolecular structure design and generation method based on a large
language model, and relates to the crossing field of monomolecular
electronics and
artificial intelligence. In order to solve the problems of low single molecule design efficiency and insufficient data, SingMolT5 is obtained through field
fine tuning on the basis of MolT5, and generation from a
natural language to a molecular SMILES is realized. According to the method, data are collected from literatures in the single molecule field and an existing disclosed molecule
library, a
fine tuning data set containing 329 high-quality instructions is constructed, and the
fine tuning data set comprises three basic data types including a molecular skeleton, an anchoring group and molecules. The model is initialized by a MolT5
check point, and a
cross entropy loss function is used in the fine tuning process; reasoning, generating and using a
beam search strategy; the follow-up evaluation indexes comprise BLEU, Levenshtein, MACCS, RDK, Morga and effectiveness. The method provides an innovative technical path for'low experience and
data dependent type single molecule design 'in the field of single molecule
electronics, and is particularly suitable for aided design of a single molecule device
core function unit and a single molecule sensing probe molecule, namely, a target molecular structure can be quickly converted through a
natural language, the design threshold of researchers is reduced, and the design efficiency is improved. And a traceable technical basis can be provided for screening and iteration of a monomolecular
structure based on a high-
quality data set and rigorous evaluation logic.