8th Artificial Intelligence in Chemistry Symposium Workshop
Pat Walters, Raquel López-Ríos de Castro, Afnan Sultan, Lisa-Marie Rolli, Andrea Volkamer
Session 0 - Pre-workshop
- Intro to Jupyter Notebooks
- Basic Python functionality
Session 1
- Introduction to Artificial Intelligence (AI) and Machine Learning (ML)
- Molecular representations
- AI architectures
Session 2
- Importance of data quality for AI/ML
- Data processing and exploratory data analysis: Quiz
- Applicability domains
Session 3
- AI in Practice
- Molecule generation
- Active learning
Date: 2025-09-22, 1:00 - 6:00 pm
| Time | Topic | Presenter |
|---|---|---|
| 1:00-1:30 | Hands-on: Jupyter intro | Lisa-Marie Rolli |
| 1:30-2:00 | Lecture: Intro to AI and ML | Pat Walters |
| 2:00-2:30 | Hands-on: AI techniques | Afnan Sultan |
| 2:30-3:00 | Break | |
| 3:00-3:30 | Lecture: Data is key | Pat Walters & Andrea Volkamer |
| 3:30-4:00 | Hands-on: Data exploration | Raquel López-Ríos de Castro |
| 4:00-4:30 | Break | |
| 4:30-5:00 | Lecture: AI in practice | Pat Walters |
| 5:00:5:30 | Hands-on: Molecule Generation | Pat Walters |
| Hands-on: Active Learning | Pat Walters | |
| 5:30-6:00 | Whole Workshop Q&A |
- Click on one of the "Hands-on" links above
- Accept potential warnings about the origin of the notebooks.
- Follow the lesson by holding down the shift key and pressing "return"
This document contains a list of useful resources for learning more about AI in drug discovery.