Two-Day Workshop on Python Scripting and AI-Assisted Coding

Join us for an engaging two-day workshop designed to teach programming and data handling skills using Python for people working in the molecular sciences and learn how to speed and enhance your learning using artificial intelligence. This event is ideal for students and professionals eager to get started with Python scripting and interested in leveraging AI tools like ChatGPT to learn coding faster and more efficiently. Participants can choose to attend either the Python basics session, the AI coding assistance session or both, with each day structured into two segments from 9:00 AM to 12:00 PM and 1:00 PM to 4:00 PM.

Date: August 17-18, 2024

Location: CU Denver campus (0.25 miles from Convention center where ACS convention is being held)

Local Organizer: Prof. Scott Reed

Capacity: 40 students

Registration Link

Workshop Agenda:

Day 1: Python Scripting Essentials
Lead Instructor: Ashley Ringer McDonald, MolSSI and Cal Poly San Luis Obispo

Kickstart your learning with an intensive dive into Python scripting, guided by Ashley Ringer McDonald. The day’s agenda is structured around getting students up to speed quickly with the basics of Python syntax and handling molecular files.

  • Morning Session:
    • Introduction to Python: Get to grips with the basics of Python syntax and set up your development environment.
    • File Parsing: Learn techniques to navigate and extract critical data from text files.
    • Processing and Writing Files: Extend your skills to handle multiple files simultaneously, enhancing your data processing capabilities.
  • Afternoon Session:
    • Working with Tabular Data: Discover methods to manage and analyze data in tabular formats.
    • Plotting and Data Visualization: Conclude the day by learning how to create impactful visual representations of your data.

Day 2: AI-Assisted Coding
Lead Instructor: Scott Reed, University of Colorado Denver

Day two shifts focus to the cutting-edge area of AI-assisted coding. This part of the workshop is dedicated to mastering Generative Pretrained Transformers (GPTs) such as OpenAI’s ChatGPT as a coding assistant, which will help participants enhance the efficiency and quality of their coding practices. Completing Day 1 provides sufficient background to attend Day 2 or those with prior coding experience can start with this material.

  • Morning Session:
    • Strategies and methods for using GPTs as a Coding Mentor: Learn best practices to use GPTs for generating, testing, and troubleshooting Python code throughout your process of learning to code. See how you can integrate AI tools into various coding environment.
    • Safety, Security, Ethics, and Avoiding Hallucinations: Gain insights on how to discern and handle potential inaccuracies in AI-generated material, how to identify copyrighted and license issues and what security vulnerabilities to be aware of when using GPTs.
    • Debugging Your Code with GPTs: Utilize AI to debug and refine your code and to better understand error messages and learn how to correct code based on GPT feedback.
    • Chemistry Python Package use through GPTs: Learn what tools you can expect a GPT to be conversant in and how to expand the knowledge of a GPT to meet your needs in coding for the molecular sciences. Learn how to use Python packages such as rdkit to benchmark and verify your results.
  • Afternoon Session:
    • Prompt Engineering: Develop skills to craft effective prompts that yield better results from AI when generating Python code. Learn about upcoming advances in code assistant tools. Learn tricks for avoiding lazy answers.
    • Pair Programming with ChatGPT: Experience how AI can act as a collaborative partner in code development.
    • Advanced AI Programming Support: Explore advanced techniques for leveraging AI for more complex coding tasks, learning new languages, integrating code within existing codebases, and managing larger projects.

Additional Information:
MolSSI will provide coffee and lunch for all participants. With a cap of 40 students, early registration is encouraged to secure a spot in this transformative workshop.

Whether you’re looking to enhance your foundational Python skills or eager to integrate AI into your coding practice, this workshop offers valuable insights and hands-on experience in both areas. Join us for an enriching educational experience that will expand your technical capabilities and prepare you for future challenges in the field of programming.