Quantum Algorithms for Photoreactivity in Cancer-Targeted Photosensitizers
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Quantum Physics arXiv:2512.15889 (quant-ph) [Submitted on 17 Dec 2025] Title:Quantum Algorithms for Photoreactivity in Cancer-Targeted Photosensitizers Authors:Yanbing Zhou, Pablo A. M. Casares, Diksha Dhawan, Ignacio Loaiza, Soran Jahangiri, Robert A. Lang, Juan Miguel Arrazola, Stepan Fomichev View a PDF of the paper titled Quantum Algorithms for Photoreactivity in Cancer-Targeted Photosensitizers, by Yanbing Zhou and 6 other authors View PDF HTML (experimental) Abstract:Photodynamic therapy (PDT) is a targeted cancer treatment that uses light-activated photosensitizers to generate reactive oxygen species that selectively destroy tumor cells, generally causing less collateral damage than conventional treatments. However, its clinical success hinges on the availability of photosensitizers with strong optical sensitivity and high efficiency in generating reactive oxygen species. While classical computational methods have provided useful insights into photosensitizer design, they struggle to scale and often lack the accuracy needed for these simulations. In this work, we show how fault-tolerant quantum algorithms can be used to identify promising photosensitizer candidates for PDT. To predict photosensitizer performance, we assess two computational properties. First, we quantify light sensitivity by calculating the cumulative absorption in the therapeutic window with a threshold projection algorithm. Second, we determine the efficiency of reactive oxygen generation by estimating intersystem crossing (ISC) rates using the evolution-proxy approach, complemented by a vibronic dynamic treatment where appropriate. We apply these algorithms to a clinically relevant and actively pursued class of photosensitizers, BODIPY derivatives, including heavy-atom and transition-metal-substituted systems that are challenging for classical methods. Our resource estimates, obtained with PennyLane, suggest that systems with active spaces ranging from 11 to 45 spatial orbitals can be simulated using $180$-$350$ logical qubits and Toffoli gate depths between $10^7$ and $10^9$, placing our algorithms within reach of realistic fault-tolerant quantum devices. This paves the way to an efficient quantum-based workflow for designing photosensitizers that can accelerate the discovery of new PDT agents. Subjects: Quantum Physics (quant-ph) Cite as: arXiv:2512.15889 [quant-ph] (or arXiv:2512.15889v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2512.15889 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Yanbing Zhou [view email] [v1] Wed, 17 Dec 2025 19:04:45 UTC (840 KB) Full-text links: Access Paper: View a PDF of the paper titled Quantum Algorithms for Photoreactivity in Cancer-Targeted Photosensitizers, by Yanbing Zhou and 6 other authorsView PDFHTML (experimental)TeX Source view license Current browse context: quant-ph new | recent | 2025-12 References & Citations INSPIRE HEP NASA ADSGoogle Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) Links to Code Toggle Papers with Code (What is Papers with Code?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs. Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)