This course studies machine learning methods for molecular science. It covers the scientific foundations, neural architectures, and generative models used in applications such as drug and materials discovery.
The reusable written material is collected in the Machine Learning for Molecules lecture-note path.
Course format
This is a discussion-based course. Students watch the uploaded lecture videos before each class. Class time is reserved for questions, clarification, and discussion rather than a repetition of the videos.
The seminar sessions focus on paper reading and special topics. Students should read the assigned material before class and come prepared to discuss it.
Teaching team
- Instructor: Prof. Sungsoo Ahn, KAIST
- Invited lecturer: Prof. Sungbin Lim, Korea University
Schedule
Class meets every Monday and Wednesday from 10:30 AM to 12:00 PM, beginning Aug. 31. Invited-talk speakers will be announced after they are confirmed.
| Lecture | Date | Topic | Details |
|---|---|---|---|
| 1 | Aug. 31 (Mon) | Introduction | Separate introductions by Prof. Sungbin Lim and Prof. Sungsoo Ahn |
| 2 | Sep. 2 (Wed) | AI for Science Basics | Density functional theory and molecular dynamics |
| 3 | Sep. 7 (Mon) | AI for Science Basics | Drug discovery |
| 4 | Sep. 9 (Wed) | AI for Science Basics | Materials discovery |
| 5 | Sep. 14 (Mon) | AI for Science Basics | |
| 6 | Sep. 16 (Wed) | AI for Science Basics | |
| 7 | Sep. 21 (Mon) | Architectures | |
| 8 | Sep. 23 (Wed) | Architectures | |
| 9 | Sep. 28 (Mon) | Architectures | |
| 10 | Sep. 30 (Wed) | Architectures | |
| 11 | Oct. 5 (Mon) | No class | Public holiday: National Foundation Day (substitute holiday) |
| 12 | Oct. 7 (Wed) | Architectures | |
| 13 | Oct. 12 (Mon) | Midterm | |
| 14 | Oct. 14 (Wed) | Midterm | |
| 15 | Oct. 19 (Mon) | Generative Models | |
| 16 | Oct. 21 (Wed) | Generative Models | |
| 17 | Oct. 26 (Mon) | Generative Models | |
| 18 | Oct. 28 (Wed) | Generative Models | |
| 19 | Nov. 2 (Mon) | Generative Models | |
| 20 | Nov. 4 (Wed) | Generative Models | |
| 21 | Nov. 9 (Mon) | Generative Models | |
| 22 | Nov. 11 (Wed) | Generative Models | |
| 23 | Nov. 16 (Mon) | Seminar | Paper reading and special topics |
| 24 | Nov. 18 (Wed) | Seminar | Paper reading and special topics |
| 25 | Nov. 23 (Mon) | Seminar | Paper reading and special topics |
| 26 | Nov. 25 (Wed) | Seminar | Paper reading and special topics |
| 27 | Nov. 30 (Mon) | Seminar | Paper reading and special topics |
| 28 | Dec. 2 (Wed) | Seminar | Paper reading and special topics |
| 29 | Dec. 7 (Mon) | Invited talk | Speaker to be announced |
| 30 | Dec. 9 (Wed) | Invited talk | Speaker to be announced |
| 31 | Dec. 14 (Mon) | Invited talk | Speaker to be announced |
| 32 | Dec. 16 (Wed) | Invited talk | Speaker to be announced |