7th Artificial Intelligence in Chemistry Symposium Workshop
Pat Walters, Raquel López-Ríos de Castro, Michael Backenköhler, Andrea Volkamer
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
- Applicability domains
Session 3
- AI in Practice
- Molecule generation
- Active learning
Date: 2024-09-16, 1:30 - 5:30 pm
| Time | Topic | Presenter |
|---|---|---|
| 1:30-2:00 | Lecture: Intro to AI and ML | Pat Walters |
| 2:00-2:30 | Hands-on: AI techniques | Michael Backenköhler |
| 3:00-3:30 | Lecture: Data is key | Andrea Volkamer |
| 3:30-4:00 | Hands-on: Data exploration | Raquel López-Ríos de Castro |
| 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 |
- 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.