{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/data-driven-modeling-of-s0-s1-excitation","title":"Data-Driven Modeling of S0 -> S1 Excitation Energy in the BODIPY Chemical Space: High-Throughput Computation, Quantum Machine Learning, and Inverse Design","arxiv_id":"2110.05414","date":"2021-10-11","proceeding":null,"authors":["Amit Gupta","Sabyasachi Chakraborty","Debashree Ghosh","Raghunathan Ramakrishnan"],"abstract":"Derivatives of BODIPY are popular fluorophores due to their synthetic feasibility, structural rigidity, high quantum yield, and tunable spectroscopic properties. While the characteristic absorption maximum of BODIPY is at 2.5 eV, combinations of functional groups and substitution sites can shift the peak position by +/- 1 eV. Time-dependent long-range corrected hybrid density functional methods can model the lowest excitation energies offering a semi-quantitative precision of +/- 0.3 eV. Alas, the chemical space of BODIPYs stemming from combinatorial introduction of -- even a few dozen -- substituents is too large for brute-force high-throughput modeling. To navigate this vast space, we select 77,412 molecules and train a kernel-based quantum machine learning model providing < 2% hold-out error. Further reuse of the results presented here to navigate the entire BODIPY universe comprising over 253 giga (253 x 10^9) molecules is demonstrated by inverse-designing candidates with desired target excitation energies.","url_abs":"https://arxiv.org/abs/2110.05414v3","url_pdf":"https://arxiv.org/pdf/2110.05414v3.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"data-driven-modeling-of-s0-s1-excitation","repo_url":"https://github.com/moldis-group/bodipy","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}