The discovery of high-performance photosensitizers has long been hindered by the time-consuming and resource-intensive nature of traditional trial-and-error approaches. Here, we present \textbf{A}I-\textbf{A}ccelerated \textbf{P}hoto\textbf{S}ensitizer \textbf{I}nnovation (AAPSI), a closed-loop workflow that integrates expert knowledge, scaffold-based molecule generation, and Bayesian optimization to accelerate the design of novel photosensitizers. The scaffold-driven generation in AAPSI ensures structural novelty and synthetic feasibility, while the iterative AI-experiment loop accelerates the discovery of novel photosensitizers. AAPSI leverages a curated database of 102,534 photosensitizer-solvent pairs and generate 6,148 synthetically accessible candidates. These candidates are screened via graph transformers trained to predict singlet oxygen quantum yield (ϕΔ) and absorption maxima (λmax), following experimental validation. This work generates several novel candidates for photodynamic therapy (PDT), among which the hypocrellin-based candidate HB4Ph exhibits exceptional performance at the Pareto frontier of high quantum yield of singlet oxygen and long absorption maxima among current photosensitizers (ϕΔ=0.85, λmax=650nm).
@article{arxiv.2511.19347,
title = {Artificial Intelligence Driven Workflow for Accelerating Design of Novel Photosensitizers},
author = {Hongyi Wang and Xiuli Zheng and Weimin Liu and Zitian Tang and Sheng Gong},
journal= {arXiv preprint arXiv:2511.19347},
year = {2025}
}