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Today most solar cells are based on silicon, yet new alternatives are continuously emerging. In particular, dye-sensitized solar cells (DSSCs) constitute low-cost electrochemical energy-harvesting devices. The design of new DSSCs with improved properties could be aided by computational techniques, in particular machine learning (ML) models. In this work, we therefore present the first global ML model based on nearly all entries (4351 out of 4426) in the DSSC Database (DSSCDB). Recognizing that the performance of DSSCs depends on both dye and device, cells were characterized by a combination of Morgan fingerprints and device features, and the resulting dye-device pairs were subjected to Histogram-based Gradient Boosting (HGB) regression using Power Conversion Efficiency (PCE) as the modeled end point. Considering both dye and device properties allowed us to resolve duplicate dye entries found in the DSSCDB and to highlight the importance of both components to cell performance. The resulting global model boasts high predictive ability on the test set (Q2 = 0.73 \u00b1 0.02, MAE = 0.97 \u00b1 0.03 standard deviation over 100 random splits) and has a broad applicability domain, covering organic compounds of various scaffolds, metal-organic compounds, and dye mixes. SHAP analysis was performed to elucidate structure\u2013property relationships. The implications of this study contribute methodological and chemical novelty in the search for technology that can meet the world\u2019s energy demand.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c01826","type":"journal-article","created":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T22:43:49Z","timestamp":1788216229000},"page":"10782-10794","source":"Crossref","is-referenced-by-count":0,"title":["Combining Device\nInformation and Molecular Fingerprints\ninto a Global Model for Reliable Prediction of Power Conversion Efficiency\nof Dye-Sensitized Solar Cells"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-1680-8111","authenticated-orcid":true,"given":"Ana Mari\u0301a","family":"Jua\u0301rez Marckwordt","sequence":"first","affiliation":[{"name":"Bar-Ilan University , , ,","place":["Ramat-Gan, Israel, 5290002"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-0029-2063","authenticated-orcid":true,"given":"Paul F. A.","family":"Clarke","sequence":"additional","affiliation":[{"name":"Bar-Ilan University , , ,","place":["Ramat-Gan, Israel, 5290002"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0076-1355","authenticated-orcid":true,"given":"Hanoch","family":"Senderowitz","sequence":"additional","affiliation":[{"name":"Bar-Ilan University , , ,","place":["Ramat-Gan, Israel, 5290002"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,25]]},"reference":[{"key":"2026091409081704700_cit1","doi-asserted-by":"publisher","first-page":"254","DOI":"10.1038\/s41560-019-0369-3","article-title":"Exnovating\nfor a Renewable Energy Transition","volume":"4","author":"Davidson","year":"2019","journal-title":"Nat. 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Today Commun."},{"key":"2026091409081704700_cit29","doi-asserted-by":"publisher","first-page":"136855","DOI":"10.1016\/j.molstruc.2023.136855","article-title":"Accelerating the Discovery of N-Annulated Perylene Organic Sensitizers\nvia an Interpretable Machine Learning Model","volume":"1296","author":"Zhang","year":"2024","journal-title":"J. Mol. Struct."},{"key":"2026091409081704700_cit30","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/j.solener.2022.12.021","article-title":"Hologram Quantitative\nStructure-Activity Relationship Guided in Silicon Molecular Design\nof Phenothiazine Dye Sensitizers for Dye-Sensitized Solar Cells","volume":"250","author":"Jiao","year":"2023","journal-title":"Solar Energy"},{"key":"2026091409081704700_cit31","doi-asserted-by":"publisher","first-page":"26539","DOI":"10.1038\/s41598-024-76739-6","article-title":"Design and\nPredict the Potential of Imidazole-Based Organic Dyes in Dye-Sensitized\nSolar Cells Using Fingerprint Machine Learning and Supported by a\nWeb Application","volume":"14","author":"Elsenety","journal-title":"Sci. Rep."},{"issue":"6","key":"2026091409081704700_cit32","doi-asserted-by":"publisher","first-page":"2000110","DOI":"10.1002\/solr.202000110","article-title":"Accelerated Discovery\nof Potential Organic Dyes for Dye-Sensitized Solar Cells by Interpretable\nMachine Learning Models and Virtual Screening","volume":"4","author":"Wen","year":"2020","journal-title":"Solar RRL"},{"issue":"1","key":"2026091409081704700_cit33","doi-asserted-by":"publisher","first-page":"28","DOI":"10.1038\/s41524-025-01521-9","article-title":"A Combined ML and DFT Strategy for\nthe Prediction of Dye Candidates for Indoor DSSCs","volume":"11","author":"Coppola","year":"2025","journal-title":"Npj Comput. 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Cheminform."},{"key":"2026091409081704700_cit38","doi-asserted-by":"publisher","first-page":"2623","DOI":"10.1145\/3292500.3330701","article-title":"Optuna: A Next-Generation\nHyperparameter\nOptimization Framework","volume-title":"KDD\u201919:\nProceedings of the 25th ACM SIGKDD International Conference on Knowledge\nDiscovery & Data Mining","author":"Akiba","year":"2019"},{"key":"2026091409081704700_cit39","first-page":"4768","article-title":"A Unified Approach\nto Interpreting Model Predictions","volume-title":"NIPS\u201917:\nProceedings of the 31st International Conference on Neural Information\nProcessing Systems","author":"Lundberg","year":"2017"},{"key":"2026091409081704700_cit40","first-page":"507","article-title":"Why\nDo Tree-Based Models Still Outperform Deep Learning on Typical Tabular\nData?","volume-title":"Advances in Neural Information Processing\nSystems","author":"Grinsztajn","year":"2022"},{"issue":"2","key":"2026091409081704700_cit41","doi-asserted-by":"publisher","first-page":"513","DOI":"10.1039\/C7SC02664A","article-title":"MoleculeNet: A Benchmark\nfor Molecular Machine Learning","volume":"9","author":"Wu","year":"2018","journal-title":"Chem. Sci."},{"issue":"9","key":"2026091409081704700_cit42","doi-asserted-by":"publisher","first-page":"598","DOI":"10.3390\/catal14090598","article-title":"Variations\nin Power Conversion Efficiency\non N-Type Dye-Sensitized Solar Cells with Synthesized TiO2 Nanoparticle:\nA Thickness Effect of Active Layer","volume":"14","author":"Nam","year":"2024","journal-title":"Catalysts"},{"issue":"10","key":"2026091409081704700_cit43","doi-asserted-by":"publisher","first-page":"2261","DOI":"10.1007\/s10008-020-04727-7","article-title":"Efficiency Enhancement in Dye-Sensitized\nSolar Cells Using Hierarchical TiO2 Submicron Size Spheres as a Light\nScattering Layer","volume":"24","author":"Dissanayake","year":"2020","journal-title":"J. Solid State Electrochem."},{"issue":"3","key":"2026091409081704700_cit44","doi-asserted-by":"publisher","first-page":"1734","DOI":"10.1039\/C8RA09330J","article-title":"Working Area Effects\non the Energetic Distribution of Trap States and Charge Dynamics of\nDye-Sensitized Solar Cells","volume":"9","author":"Yan","year":"2019","journal-title":"RSC Adv."},{"key":"2026091409081704700_cit45","doi-asserted-by":"publisher","first-page":"4865","DOI":"10.1039\/C4TA06705C","article-title":"Organic Dyes Containing\nDithieno[2,3-d: 20\u2019,3\u2032-d\u2019]-Thieno[3,2-b:\n3\u2032,2\u2019-b\u2019]Dipyrrole Core for Efficient Dye-Sensitized\nSolar Cells","volume":"3","author":"Wang","year":"2015","journal-title":"J. Mater. Chem."},{"key":"2026091409081704700_cit46","doi-asserted-by":"publisher","first-page":"503","DOI":"10.1016\/j.solener.2021.03.013","article-title":"Effects\nof Side Substituents in Bithiophene\nSpacer on the Performance of Dye-Sensitized Solar Cells with Cobalt\nElectrolyte","volume":"218","author":"Wu","year":"2021","journal-title":"Solar Energy"},{"issue":"6","key":"2026091409081704700_cit47","doi-asserted-by":"publisher","first-page":"3427","DOI":"10.1021\/am507334m","article-title":"Anchoring Groups\nfor Dye-Sensitized Solar Cells","volume":"7","author":"Zhang","year":"2015","journal-title":"ACS Appl. Mater.\nInterfaces"},{"issue":"3","key":"2026091409081704700_cit48","doi-asserted-by":"publisher","first-page":"034305","DOI":"10.1063\/1.3292639","article-title":"A Density\nFunctional Theory and Time-Dependent Density Functional Theory Investigation\non the Anchor Comparison of Triarylamine-Based Dyes","volume":"132","author":"Peng","year":"2010","journal-title":"J. Chem. 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C"},{"issue":"10","key":"2026091409081704700_cit51","doi-asserted-by":"publisher","first-page":"2146","DOI":"10.1021\/cm400800h","article-title":"Significant\nImprovement of Dye-Sensitized Solar Cell Performance Using Simple\nPhenothiazine-Based Dyes","volume":"25","author":"Hua","year":"2013","journal-title":"Chem. Mater."},{"issue":"44","key":"2026091409081704700_cit52","doi-asserted-by":"publisher","first-page":"14256","DOI":"10.1021\/ja0645640","article-title":"Alkyl-Functionalized\nOrganic Dyes\nfor Efficient Molecular Photovoltaics","volume":"128","author":"Koumura","year":"2006","journal-title":"J. Am.\nChem. Soc."},{"issue":"27","key":"2026091409081704700_cit53","doi-asserted-by":"publisher","first-page":"4829","DOI":"10.1039\/b905831a","article-title":"Substituted Carbazole\nDyes for Efficient Molecular Photovoltaics: Long Electron Lifetime\nand High Open Circuit Voltage Performance","volume":"19","author":"Koumura","year":"2009","journal-title":"J.\nMater. Chem."},{"issue":"43","key":"2026091409081704700_cit54","doi-asserted-by":"publisher","first-page":"21664","DOI":"10.1039\/C5TA06548H","article-title":"Improved Molecular\nArchitecture of D\u2212\u03c0\u2013A Carbazole Dyes: 9% PCE with\na Cobalt Redox Shuttle in Dye Sensitized Solar Cells","volume":"3","author":"Soni","year":"2015","journal-title":"J. Mater. Chem. A"},{"issue":"17","key":"2026091409081704700_cit55","doi-asserted-by":"publisher","first-page":"9015","DOI":"10.1021\/am508400a","article-title":"Benzo[a]Carbazole-Based Donor\u2212\u03c0\u2013Acceptor\nType Organic Dyes for Highly Efficient Dye-Sensitized Solar Cells","volume":"7","author":"Qian","year":"2015","journal-title":"ACS Appl. Mater. 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