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Article History

Received: 19 April 2026

Accepted: 6 June 2026

First Online: 17 June 2026

Declarations

:

: Not applicable, as no human participants or animals were involved in this research.

: References are cited within the supporting information. This information includes detailed computational methods, the calculated physicochemical properties of the 439 compounds used for model construction, the DFT-calculated values for the 20 screened candidate molecules, a direct comparison between XGBoost predictions and DFT results, and property distribution maps across the entire library of over 10,000 molecules. References [29 36] are cited within the supporting information.

: The authors declare no competing interests.