An Automated Platform for the Design and Screening of Colorless UV Absorber Molecules With Enhanced UV Absorption
Xiangze Meng, Rui YangABSTRACT
UV absorbers are essential for long‐term durability, yet boosting UV absorption without visible coloration presents a classic trade‐off. We present an automated, high‐throughput design platform that balances these objectives by optimizing site–substituent patterns on a benzophenone (BP) scaffold. Solar‐weighted kinetic metrics quantify the UV‐band rate constant ( k UV ) and the visible‐band rate constant ( k vis ). Guided by favorable site–substituent rules, a focused design yields candidates with high k UV and near‐zero k vis . The lead candidate is identified as a high‐potential candidate, with a predicted k UV = 5.28 × 10 −3 s −1 (≈ 260 × that of commercial BP, 2.06 × 10 −5 s −1 ) with an estimated negligible visible absorption. Compared with BP, the leader one exhibits a broad, strong absorption band in the 275–350 nm range, yielding extended and enhanced UV absorption. These results overturn the perceived trade‐off between high UV absorption and colorlessness. The platform provides rapid, computationally‐informed design directions that shortens development cycles and reduces costs, replacing ad hoc few‐molecule computations with a generalizable, reusable framework across polymer systems.