Catalyst: Chemiluminescence, Quantum Yield and High-Dimensional Data Analysis in Trajectory Surface Hopping Simulation

催化剂：弹道表面跳跃模拟中的化学发光、量子产率和高维数据分析

• 批准号: 2100971
• 负责人: Jian-Ge Zhou
• 金额: $ 15万
• 依托单位: Jackson State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-07-01 至 2024-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2100971&HistoricalAwards=false
• 关键词: Catalyst; Chemiluminescence; Quantum; Yield; Dimensional

Catalyst Projects provide support for Historically Black Colleges and Universities (HBCU) to work towards establishing research capacity of faculty to strengthen science, technology, engineering and mathematics undergraduate education and research. It is expected that the award will further the faculty member's research capability, improve research and teaching at the institution. and involve undergraduate students in research experiences. The project at Jackson State University applies machine learning approaches, the subset of artificial intelligence (AI), to automatically collect and analyze the nonadiabatic molecular dynamics data to uncover the mechanism of improving quantum yield. The project also designs the exciting educational interface of Bayesian support vector machines and trajectory surface hopping simulation, which provides unique research experience and practical AI skill for undergraduate students from populations that are historically underrepresented in science, technology, engineering and mathematics (STEM).The project integrates Bayesian support vector machines with trajectory surface hopping approach to explore the origin of chemiluminescence yield, and develops the educational modules for undergraduate research and lab training. The proposed simulation and data analysis includes: 1) being able to process the vast amount of the surface hopping trajectory data via Bayesian support vector machines - based separatrices to extract useful and meaningful information of quantum yield; 2) uncovering the transition threshold through high-weight support vectors separating energy subspaces; 3) manifesting how initial conditions of trajectories differentiate energy states; 4) establishing the relation between initial nuclear phase space coordinates and class probabilities. It also sizes down the sophisticated computational protocol into multiple modules, and each module development is used as a research project for undergraduate participants. Beyond the local and regional educational benefits, the research entails a major benefit to society in that successful results could lead to the revolution of bioluminescence imaging technology (BIT) and photodynamic therapy (PDT), which would greatly enhance the accuracy of tumor diagnosis (via BIT) and the survival rate in cancer treatment (via PDT).This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

催化剂项目为历史上的黑人学院（HBCU）提供了支持，以努力建立教师的研究能力，以增强科学，技术，工程和数学的本科教育和研究。可以预期，该奖项将进一步进一步改善教职员工的研究能力，改善该机构的研究和教学。并让本科生参与研究经验。杰克逊州立大学（Jackson State University）的项目采用机器学习方法，即人工智能（AI）的子集，以自动收集和分析非绝热分子动力学数据，以发现提高量子产量的机制。该项目还设计了贝叶斯支撑矢量机和轨迹表面跳跃模拟的令人兴奋的教育界面，从历史上讲，这些研究经验和实用的AI技能为来自历史上缺乏科学，技术，技术，工程和数学（STEM）中代表性不足的本科生提供了。用于本科研究和实验室培训。 提出的仿真和数据分析包括：1）能够通过贝叶斯支持向量机（基于贝叶斯支撑矢量机）的分离来处理大量的表面跳跃轨迹数据，以提取量子收益率的有用和有意义的信息； 2）通过将能量子空间分开的高重量支撑向量揭示过渡阈值； 3）表现出轨迹的初始条件如何区分能量状态； 4）建立初始核相空间坐标与类概率之间的关系。它还将复杂的计算协议大小缩小到多个模块中，并且每个模块开发都用作本科参与者的研究项目。除地方和区域教育益处之外，这项研究还带来了对社会的主要好处，因为成功的结果可能会导致生物发光成像技术（BIT）和光动力疗法（PDT）的革命，这将极大地提高肿瘤诊断的准确性（通过位）（通过位）的准确性（通过PDT）进行评估（通过PDT）。智力优点和更广泛的影响审查标准。