{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:42:44Z","timestamp":1792784564931,"version":"4.5.0"},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"37","license":[{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100002858","name":"China Postdoctoral Science Foundation","doi-asserted-by":"publisher","award":["2026M791294"],"award-info":[{"award-number":["2026M791294"]}],"id":[{"id":"10.13039\/501100002858","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Shenzhen Science and Technology Innovation Commission","award":["SYSPG20241211173440002"],"award-info":[{"award-number":["SYSPG20241211173440002"]}],"id":[{"id":"https:\/\/ror.org\/017n8df75","id-type":"ROR","asserted-by":"crossref"}]},{"name":"National Natural Science Foundation of China (NSFC)","award":["42375101"],"award-info":[{"award-number":["42375101"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Accurately characterizing source-related and precursor factors associated with surface ozone (O3) pollution remains a central challenge for air quality management. Data-driven models can achieve strong predictive performance, but mechanistically consistent interpretation remains challenging. Here we develop a mechanism-constrained diagnostic framework (MCDF) integrating observations, source-related factors of volatile organic compounds (VOCs) resolved by positive matrix factorization, and scenario-specific constraints from the empirical kinetic modeling approach (EKMA). Its core mechanism-constrained multitask model (MCMM) predicts O3 while jointly learning precursor-control regime and signed ridge distance, with a direction-consistency loss guiding precursor responses toward the corresponding photochemical state. MCMM achieved stable repeated-split O3 prediction performance and produced finite precursor responses more consistent with EKMA than an unconstrained model. Across 10\u201330% increases in nitrogen oxides (NOx), MCMM predicted negative O3 responses in 90.1\u201392.3% of initially VOCs-limited cases. Applied to observations from a representative O3-polluted megacity case in China, MCDF revealed regime-dependent changes in model-attributed precursor and source-related associations. Overall, MCDF integrates scenario-specific photochemical constraints with data-driven O3 prediction, bridges predictive performance and mechanistic interpretation, and provides an interpretable, regime-aware framework for diagnosing precursor sensitivities and source-related variability in complex urban O3 pollution.<\/jats:p>","DOI":"10.1021\/acs.est.6c12789","type":"journal-article","created":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T04:01:12Z","timestamp":1789012872000},"page":"26664-26677","source":"Crossref","is-referenced-by-count":0,"title":["Mechanism-Constrained\nLearning for Regime-Aware Urban\nOzone Prediction and Interpretation"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9590-9548","authenticated-orcid":true,"given":"Yong","family":"Cheng","sequence":"first","affiliation":[{"name":"Peking University Shenzhen Graduate School , , ,","place":["Shenzhen, China, 518055"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yan","family":"Peng","sequence":"additional","affiliation":[{"name":"Peking University Shenzhen Graduate School , , ,","place":["Shenzhen, China, 518055"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0488-3333","authenticated-orcid":true,"given":"Xiao-Feng","family":"Huang","sequence":"additional","affiliation":[{"name":"Peking University Shenzhen Graduate School , , ,","place":["Shenzhen, China, 518055"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hui","family":"Zeng","sequence":"additional","affiliation":[{"name":"Peking University Shenzhen Graduate School , , ,","place":["Shenzhen, China, 518055"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3955-3473","authenticated-orcid":true,"given":"Ling-Yan","family":"He","sequence":"additional","affiliation":[{"name":"Peking University Shenzhen Graduate School , , ,","place":["Shenzhen, China, 518055"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,9]]},"reference":[{"issue":"7743","key":"2026092210100010900_cit1","doi-asserted-by":"publisher","first-page":"195","DOI":"10.1038\/s41586-019-0912-1","article-title":"Deep Learning and Process Understanding for Data-Driven\nEarth System Science","volume":"566","author":"Reichstein","year":"2019","journal-title":"Nature."},{"issue":"7970","key":"2026092210100010900_cit2","doi-asserted-by":"publisher","first-page":"533","DOI":"10.1038\/s41586-023-06185-3","article-title":"Accurate Medium-Range\nGlobal Weather Forecasting with 3d Neural Networks","volume":"619","author":"Bi","year":"2023","journal-title":"Nature."},{"issue":"7794","key":"2026092210100010900_cit3","doi-asserted-by":"publisher","first-page":"261","DOI":"10.1038\/s41586-020-1983-8","article-title":"Premature\nMortality\nRelated to United States Cross-State Air Pollution","volume":"578","author":"Dedoussi","year":"2020","journal-title":"Nature."},{"issue":"18","key":"2026092210100010900_cit4","doi-asserted-by":"publisher","first-page":"1975","DOI":"10.1360\/tb-2022-0583","article-title":"Reinforce the Coordinated Control of O3 and PM2.5 to\nContinuously\nImprove China\u2019s Ambient Air Quality","volume":"67","author":"Hu","year":"2022","journal-title":"Chin. Sci. Bull."},{"issue":"1","key":"2026092210100010900_cit5","doi-asserted-by":"publisher","first-page":"102","DOI":"10.1038\/s41467-024-55450-0","article-title":"Substantially Underestimated\nGlobal Health Risks of Current Ozone Pollution","volume":"16","author":"Wang","year":"2025","journal-title":"Nat. Commun."},{"issue":"30","key":"2026092210100010900_cit6","doi-asserted-by":"publisher","first-page":"10985","DOI":"10.1021\/acs.est.3c02076","article-title":"Mortality\nBurden of Cardiovascular\nDisease Attributable to Ozone in China: 2019 Vs 2050","volume":"57","author":"Yao","year":"2023","journal-title":"Environ. Sci. Technol."},{"issue":"10258","key":"2026092210100010900_cit7","doi-asserted-by":"publisher","first-page":"1223","DOI":"10.1016\/s0140-6736(20)30752-2","article-title":"Global Burden of 87 Risk Factors\nin 204 Countries and Territories, 1990\u20132019: A Systematic Analysis\nfor the Global Burden of Disease Study 2019","volume":"396","author":"Murray","year":"2020","journal-title":"Lancet"},{"issue":"1","key":"2026092210100010900_cit8","doi-asserted-by":"publisher","first-page":"47","DOI":"10.1038\/s43016-021-00422-6","article-title":"Ozone Pollution\nThreatens the Production of Major Staple Crops in East Asia","volume":"3","author":"Feng","year":"2022","journal-title":"Nat. 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Manage."},{"issue":"45","key":"2026092210100010900_cit24","doi-asserted-by":"publisher","first-page":"20081","DOI":"10.1021\/acs.est.4c05656","article-title":"Significant Biogenic Source of Oxygenated\nVolatile\nOrganic Compounds and the Impacts on Photochemistry at a Regional\nBackground Site in South China","volume":"58","author":"Lyu","year":"2024","journal-title":"Environ. Sci.\nTechnol."},{"issue":"21","key":"2026092210100010900_cit25","doi-asserted-by":"publisher","first-page":"12338","DOI":"10.1002\/2014jd021936","article-title":"Effects of Trans-Eurasian Transport of Air Pollutants on Surface\nOzone Concentrations over Western China","volume":"119","author":"Li","year":"2014","journal-title":"J.\nGeophys. Res. Atmos."},{"issue":"1","key":"2026092210100010900_cit26","doi-asserted-by":"publisher","first-page":"20","DOI":"10.1038\/s41561-023-01334-9","article-title":"Ozone Pollution Mitigation Strategy Informed by Long-Term\nTrends of Atmospheric Oxidation Capacity","volume":"17","author":"Wang","year":"2024","journal-title":"Nat.\nGeosci."},{"issue":"9","key":"2026092210100010900_cit27","doi-asserted-by":"publisher","first-page":"847","DOI":"10.1038\/s44284-025-00302-1","article-title":"Urban Meteorology\u2013Chemistry\nCoupling in Compound\nHeat\u2013Ozone Extremes","volume":"2","author":"Zhou","year":"2025","journal-title":"Nat. Cities."},{"key":"2026092210100010900_cit28","doi-asserted-by":"publisher","first-page":"117523","DOI":"10.1016\/j.envpol.2021.117523","article-title":"Biomass-Burning\nEmissions Could Significantly Enhance the Atmospheric\nOxidizing Capacity in Continental Air Pollution","volume":"285","author":"Zhu","year":"2021","journal-title":"Environ. Pollut."},{"issue":"1","key":"2026092210100010900_cit29","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1038\/s41612-023-00366-7","article-title":"The Contribution of\nIndustrial Emissions to Ozone Pollution: Identified Using Ozone Formation\nPath Tracing Approach","volume":"6","author":"Zhan","year":"2023","journal-title":"npj Clim. Atmos. Sci."},{"issue":"19","key":"2026092210100010900_cit30","doi-asserted-by":"publisher","DOI":"10.1029\/2023jd038943","article-title":"Examining the Summertime\nOzone Formation\nRegime in Southeast Michigan Using Moose Ground-Based Hcho\/NO2 Measurements\nand F0AM Box Model","volume":"128","author":"Xiong","year":"2023","journal-title":"J. Geophys. Res. Atmos."},{"key":"2026092210100010900_cit31","doi-asserted-by":"publisher","first-page":"129451","DOI":"10.1016\/j.jclepro.2021.129451","article-title":"Multiple Strategies\nfor a Novel Hybrid Forecasting Algorithm of Ozone Based on Data-Driven\nModels","volume":"326","author":"Cheng","year":"2021","journal-title":"J. Clean. Prod."},{"issue":"41","key":"2026092210100010900_cit32","doi-asserted-by":"publisher","first-page":"22050","DOI":"10.1021\/acs.est.5c04831","article-title":"Unveiling the HONO Offsetting Effect:\nRethinking NOx Emission Controls During Urban Ozone Pollution Episodes","volume":"59","author":"Jiang","year":"2025","journal-title":"Environ. Sci. Technol."},{"issue":"11","key":"2026092210100010900_cit33","doi-asserted-by":"publisher","first-page":"966","DOI":"10.1038\/s41558-021-01168-6","article-title":"Machine-Learning-Based Evidence and\nAttribution Mapping of 100,000 Climate Impact Studies","volume":"11","author":"Callaghan","year":"2021","journal-title":"Nat. Clim. Change"},{"issue":"35","key":"2026092210100010900_cit34","doi-asserted-by":"publisher","first-page":"15691","DOI":"10.1021\/acs.est.3c07907","article-title":"Convolutional Neural\nNetworks Facilitate Process Understanding of Megacity Ozone Temporal\nVariability","volume":"58","author":"Mai","year":"2024","journal-title":"Environ. Sci. Technol."},{"issue":"8","key":"2026092210100010900_cit35","doi-asserted-by":"publisher","DOI":"10.1029\/2022gl102611","article-title":"Deep Learning-Based\nEnsemble Forecasts and Predictability Assessments for Surface Ozone\nPollution","volume":"50","author":"Zhang","year":"2023","journal-title":"Geophys. Res. Lett."},{"key":"2026092210100010900_cit36","doi-asserted-by":"publisher","first-page":"121508","DOI":"10.1016\/j.envpol.2023.121508","article-title":"Deep Learning Mapping\nof Surface\nMDA8 Ozone: The Impact of Predictor Variables on Ozone Levels over\nthe Contiguous United States","volume":"326","author":"Ghahremanloo","year":"2023","journal-title":"Environ. Pollut."},{"issue":"3","key":"2026092210100010900_cit37","doi-asserted-by":"publisher","DOI":"10.1029\/2024jh000244","article-title":"Agatnet: An\nAdaptive Graph Attention Network for Bias Correction of CMAQ-Forecasted\nPM2.5 Concentrations over South Korea","volume":"1","author":"Dimri","year":"2024","journal-title":"JGR:\nMachine Learning and Computation"},{"issue":"1","key":"2026092210100010900_cit38","doi-asserted-by":"publisher","first-page":"53","DOI":"10.1038\/s44407-026-00095-0","article-title":"VOC Observations Improve\nTransferable Ozone Prediction Using Interpretable Machine Learning","volume":"2","author":"Hao","year":"2026","journal-title":"npj Clean Air."},{"key":"2026092210100010900_cit39","doi-asserted-by":"publisher","first-page":"120685","DOI":"10.1016\/j.envpol.2022.120685","article-title":"A Novel\nMachine Learning Method for\nEvaluating the Impact of Emission Sources on Ozone Formation","volume":"316","author":"Cheng","year":"2023","journal-title":"Environ. Pollut."},{"key":"2026092210100010900_cit40","doi-asserted-by":"publisher","first-page":"122223","DOI":"10.1016\/j.envpol.2023.122223","article-title":"A Comprehensive Approach\nCombining Positive Matrix Factorization\nModeling, Meteorology, and Machine Learning for Source Apportionment\nof Surface Ozone Precursors: Underlying Factors Contributing to Ozone\nFormation in Houston, Texas","volume":"334","author":"Nelson","year":"2023","journal-title":"Environ. Pollut."},{"key":"2026092210100010900_cit41","doi-asserted-by":"publisher","first-page":"120916","DOI":"10.1016\/j.atmosenv.2024.120916","article-title":"Machine Learning Integrated\nPMF Model\nReveals Influencing Factors of Ozone Pollution in a Coal Chemical\nIndustry City at the Jiangsu-Shandong-Henan-Anhui Boundary","volume":"342","author":"Wang","year":"2025","journal-title":"Atmos. Environ."},{"issue":"13","key":"2026092210100010900_cit42","doi-asserted-by":"publisher","first-page":"8935","DOI":"10.5194\/acp-22-8935-2022","article-title":"Long-Term\nTrend of Ozone Pollution in China During 2014\u20132020: Distinct\nSeasonal and Spatial Characteristics and Ozone Sensitivity","volume":"22","author":"Wang","year":"2022","journal-title":"Atmos. Chem. Phys."},{"issue":"18","key":"2026092210100010900_cit43","doi-asserted-by":"publisher","first-page":"10769","DOI":"10.1021\/es503278g","article-title":"Increasing External Effects Negate Local Efforts to Control Ozone\nAir Pollution: A Case Study of Hong Kong and Implications for Other\nChinese Cities","volume":"48","author":"Xue","year":"2014","journal-title":"Environ. Sci. Technol."},{"issue":"2","key":"2026092210100010900_cit44","doi-asserted-by":"publisher","first-page":"801","DOI":"10.5194\/amt-17-801-2024","article-title":"Identifying\nand Correcting Interferences to PTR-ToF-MS Measurements of Isoprene\nand Other Urban Volatile Organic Compounds","volume":"17","author":"Coggon","year":"2024","journal-title":"Atmos. Meas. Technol."},{"key":"2026092210100010900_cit45","doi-asserted-by":"publisher","first-page":"122871","DOI":"10.1016\/j.envpol.2023.122871","article-title":"Sources of Atmospheric Oxygenated Volatile Organic\nCompounds in Different Air Masses in Shenzhen, China","volume":"340","author":"Li","year":"2024","journal-title":"Environ. Pollut."},{"issue":"17","key":"2026092210100010900_cit46","doi-asserted-by":"publisher","first-page":"11557","DOI":"10.1021\/acs.est.1c03421","article-title":"Critical Role of Simultaneous Reduction\nof Atmospheric Odd Oxygen for Winter Haze Mitigation","volume":"55","author":"Huang","year":"2021","journal-title":"Environ. Sci. Technol."},{"issue":"5","key":"2026092210100010900_cit47","doi-asserted-by":"publisher","DOI":"10.1029\/2024jd042477","article-title":"Enhancing Time Resolution of Ambient VOC Measurement\nData by Machine Learning: From One-Hour to Five Minutes","volume":"130","author":"Cheng","year":"2025","journal-title":"J. Geophys. Res. Atmos."},{"key":"2026092210100010900_cit48","doi-asserted-by":"publisher","first-page":"107330","DOI":"10.1016\/j.envint.2022.107330","article-title":"Global Review of Source Apportionment\nof Volatile Organic Compounds Based on Highly Time-Resolved Data from\n2015 to 2021","volume":"165","author":"Yang","year":"2022","journal-title":"Environ. Int."},{"issue":"16","key":"2026092210100010900_cit49","doi-asserted-by":"publisher","first-page":"9917","DOI":"10.1021\/acs.est.0c02776","article-title":"Dispersion Normalized PMF Provides\nInsights into the Significant Changes in Source Contributions to PM2.5\nafter the COVID-19 Outbreak","volume":"54","author":"Dai","year":"2020","journal-title":"Environ. Sci. Technol."},{"issue":"4","key":"2026092210100010900_cit50","doi-asserted-by":"publisher","first-page":"1100","DOI":"10.1029\/2018ms001457","article-title":"Quantifying Uncertainties\nof Ground-Level Ozone within WRF-Chem Simulations in the Mid-Atlantic\nRegion of the United States as a Response to Variability","volume":"11","author":"Thomas","year":"2019","journal-title":"J. Adv. Model. Earth Syst."},{"key":"2026092210100010900_cit51","doi-asserted-by":"publisher","first-page":"106952","DOI":"10.1016\/j.envint.2021.106952","article-title":"Multi-Factor Reconciliation of Discrepancies\nin Ozone-Precursor Sensitivity Retrieved from Observation- and Emission-Based\nModels","volume":"158","author":"Xu","year":"2022","journal-title":"Environ. Int."},{"issue":"9","key":"2026092210100010900_cit52","doi-asserted-by":"publisher","first-page":"3309","DOI":"10.5194\/gmd-9-3309-2016","article-title":"The Framework\nfor 0-D Atmospheric Modeling (F0AM) V3.1","volume":"9","author":"Wolfe","year":"2016","journal-title":"Geosci.\nModel Dev."},{"key":"2026092210100010900_cit53","doi-asserted-by":"publisher","first-page":"55","DOI":"10.1016\/j.atmosenv.2018.08.042","article-title":"Characteristics, Source Apportionment\nand Contribution of VOCs to Ozone Formation in Wuhan, Central China","volume":"192","author":"Hui","year":"2018","journal-title":"Atmos. Environ."},{"issue":"26","key":"2026092210100010900_cit54","doi-asserted-by":"publisher","first-page":"11568","DOI":"10.1021\/acs.est.4c00651","article-title":"Identifying Driving Factors of Atmospheric N2O5 with\nMachine Learning","volume":"58","author":"Chen","year":"2024","journal-title":"Environ. Sci. 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