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

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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.