Using LoRA models to predict multiple types of organic reactions
Peer-Reviewed Publication
Updates every hour. Last Updated: 16-Jan-2026 09:11 ET (16-Jan-2026 14:11 GMT/UTC)
A team led by Guoyin Yin at Wuhan University and the Shanghai Artificial Intelligence Laboratory recently proposed a modular machine learning framework using LoRA fine-tuning. This framework can not only accurately predict single organic reactions but also achieve the prediction of "one model handling multiple types of reactions." Even using only natural language to describe chemical reactions, the prediction accuracy is comparable to machine learning models based on expert experience. The article was published as an open access Research Article in CCS Chemistry, the flagship journal of the Chinese Chemical Society.
The research team has successfully achieved the following breakthroughs in the well-known anthracene [4+4] photocycloaddition reaction (*1):
1.Dual physical control using “light” and “heat”
The team established a two-parameter control system in which both the reaction rate and the initiation/termination of the reaction can be freely modulated by optical intensity and temperature.
2.World-first visualization of intermediate molecular structures
By drastically slowing down the ultrafast reaction—normally completed within 10⁻⁸–10⁻⁶ s—the team succeeded in directly visualizing intermediate states using single-crystal X-ray diffraction (SCXRD) (*2).
This achievement represents the first direct structural observation of the anthracene [4+4] reaction pathway.
3.Directional dependence between incident light and molecular orientation
The researchers proved that the reaction efficiency depends on the angle between the incident light and the molecular transition dipole moment μ (*6).
By changing light direction, the reaction could be switched “on” or “off,” revealing orientation as the third regulatory factor.
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