Machine Learning Workshop at CIC Summerschool 2025
Andrea Volkamer, Katharina Buchthal
Session 1 - From molecular data to models
- CADD, AI and ML
- The importance of data quality for ML: Data preprocessing and analysis
- Molecular representations: Fingerprints and similarities
Session 2 - Machine learning essentials
- Introduction to ML
- Supervised learning
- Performance evaluation
Session 3 - Deep learning applications
- Deep learning
- Neural networks
- More molecular encodings and architectures
Date: 2025-09-29, 8:30 - 14:30
| Time | Topic | Presenter |
|---|---|---|
| 08:30-09:10 | Lecture: From molecular data to models pdf | Andrea Volkamer |
| 09:10-10:00 | Hands-on: Data Solution | Katharina Buchthal |
| 10:00-10:40 | Lecture: Machine learning (ML) essentials pdf | Andrea Volkamer |
| 10:40-11:30 | Hands-on: ML Solution | Katharina Buchthal |
| 11:30-12:30 | Break | |
| 12:30-13:00 | Hands-on: continued | Katharina Buhcthal |
| 13:00-13:40 | Lecture: Deep learning (DL) basics pdf | Andrea Volkamer |
| 13:40-14:30 | Hands-on: DL | Katharina Buchthal |
- 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.