An Automated Platform for the Design and Screening of Colorless UV Absorber Molecules With Enhanced UV Absorption

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.