NCSI: Computational Studies on Physical and Chemical Properties with Supercomputers

Status	Completed
Mentor Name	Yigui Wang
Mentor's XSEDE Affiliation	Research Allocation and Campus Champion
Mentor Has Been in XSEDE Community	4-5 years
Project Title	Computational Studies on Physical and Chemical Properties with Supercomputers
Summary	Identify the requirements of machine learning and apply machine learning in the computational studies on Physical and Chemical properties
Job Description	Explore the Open onDemand platform on Bridges2 in the computational studies on physical and chemical properties Explore Jupyter nootbook tools on Expanse in the computational studies on physical and chemical properties
Computational Resources	Bridges2--use the RM allocations and explore Open onDemand facility to explore machine learning capacities Expanse--use RM allocations and Jupyter notebook tool to explore research capacity with supercomputers ChemCompute resources for tutorial purpose
Contribution to Community	Train students Provide guidelines on computational studies in science with supercomputers in the community. Eliminate the fear and misunderstanding of using supercomputers in the community. Enhance research in primary undergraduate institutions with supercomputers.
Position Type	Learner
Training Plan	(1) use chemcompt.org resources to do the tutorial on traditional computational chemistry (2) Use Bridges2 allocation and Open onDemand platform to explore machine learning (3) Use Expanse allocation and its Jupyter notebook to explore machine leaning
Student Prerequisites/Conditions/Qualifications	Interested in computational chemistry Basic knowledge on machine learning, matlab, and algebra
Duration	Semester
Start Date	09/01/2021
End Date	12/15/2021