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MSE 721 Nanoscale Simulations and Modeling

MSE 721 Nanoscale Simulations and Modeling

July 3, 2023

3 Credit Hours

This course introduces the rapidly evolving field of materials informatics, focusing on how machine learning and data science are transforming the materials science and engineering field. Students will learn to apply practical AI and ML techniques to real-world problems in materials science using experimental and computational data. No prior coding experience is required, students will use large language model (LLM) agents to assist with coding and analysis, making advanced data tools accessible and intuitive. Emphasis is placed on hands-on learning, interpretability, and applications across a broad range of material systems.  

Prerequisite

Previous knowledge of simulations is not required. The course is appropriate for advanced undergrads and graduate students in materials science, engineering, chemistry, physics and biomedical fields.

Course Objectives

After completing this course, students will be able to:

  • Identify and explain advantages and limitations of various computational techniques;
  •  Explain the properties of various nanomaterials and nanosystems;
  • Select appropriate computational methods that can help address specific materials, properties and processing;
  • Evaluate literature based on the use of computational techniques;
  • Design research problems with the use of computational technique

Course Requirements

  1. All students must have access to the EOS computing system.
  2. Attendance is expected. Absences and late or missed assignments can be excused as defined in NCSU’s attendance policy. Any arrangements for making up missed work must be made with the instructor at least 48 hours in advance for non-emergency excused absences and immediately upon your return to class for emergency absences. In all cases, contact the instructor prior to an excused absence. Verification of all absences will be required.
  3. Homework assignments and projects must be completed individually.
  4. Students are expected to adhere to the guidelines for academic integrity as outlined in the NCSU Code of Student Conduct. Cheating and plagiarism will result in loss of credit for the assignment in question and filing of the Report of an Academic Integrity Violation.
  5. Reasonable accommodations will be made for any student with a verifiable disability. To take advantage of available accommodations, students must register with Disability Services. For more information, see Disability Services for Students . For additional information on NC State’s policy on working with students with disabilities, please see the Handbook for Teaching and Advising.
  6. Students are responsible for reviewing the PRRs which pertain to their course rights and responsibilities. These include: http://policies.ncsu.edu/policy/pol-04-25-05 (Equal Opportunity and Non-Discrimination Policy Statement),
    http://policies.ncsu.edu/policy/pol-11-35-01 (Code of Student Conduct), and http://policies.ncsu.edu/regulation/reg-02-50-03 (Grades and Grade Point Average).

Required Reading: Reading assignments in the form of research papers, reviews and book chapters will be assigned throughout the semester. Each assignment will include a series of questions to be turned in and graded. The readings will be distributed via the course website, or put on reserve in the Hunt library. Distance students should contact the instructor for access to the latter.

Projects: Hands-on projects will be required in lieu of a midterm and final exam. Students will be able to either choose from a suggested project provided by the instructors, or they may carry out a computational project of their own design after approval by the instructors.

Grading: Approximately 60% of the course grade will be based on the readings and homework, and 40% based on the project. Course grades will be assigned following the usual 10 points per letter grade. Plus and minus grades (e.g., A+, A, A-) will be assigned per the convention 90-92.9 = A-, 93-97.9 = A, 98-100 = A+.

Updated: 07/22/2025