This paper reports the first universal and versatile database on aggregate materials for the field of aggregate science research.At the current stage,the database(http://119.91.135.188:8080/)contains over 1000 entries...This paper reports the first universal and versatile database on aggregate materials for the field of aggregate science research.At the current stage,the database(http://119.91.135.188:8080/)contains over 1000 entries of organic aggregate material systems(mainly luminescent systems at the current stage)with a unique data structure which is designed particularly for aggregate materials and containing the photophysics and physicochemical properties of the compounds in different statuses of aggregation,including dilute solution form,pristine solid-state,stable crystalline,and nanoaggregates formed in solvents.The web-based interface of the database provided functions to index,search,manipulate,fetch and deposit data entries.In addition,a background calculation service optimizes the chemical structure of new entries on different levels of accuracies.The database also provided background API for interactive developments of prediction or regression models based on machine-learning algorithms.展开更多
基金the National Science Foundation of China,Grant/Award Numbers:21975077,52003228,21788102Shenzhen Key Laboratory of Functional Aggregate Materials,Grant/Award Number:ZDSYS20211021111400001+1 种基金the Science and Technology Plan of Shenzhen,Grant/Award Number:JCYJ2021324134613038Open Fund of Guangdong Provincial Key Laboratory of Luminescence from Molecular Aggregates,Grant/Award Number:2019B030301003。
文摘This paper reports the first universal and versatile database on aggregate materials for the field of aggregate science research.At the current stage,the database(http://119.91.135.188:8080/)contains over 1000 entries of organic aggregate material systems(mainly luminescent systems at the current stage)with a unique data structure which is designed particularly for aggregate materials and containing the photophysics and physicochemical properties of the compounds in different statuses of aggregation,including dilute solution form,pristine solid-state,stable crystalline,and nanoaggregates formed in solvents.The web-based interface of the database provided functions to index,search,manipulate,fetch and deposit data entries.In addition,a background calculation service optimizes the chemical structure of new entries on different levels of accuracies.The database also provided background API for interactive developments of prediction or regression models based on machine-learning algorithms.
