AIST5040 PhysAI and GenAI for Natural Science
(a.k.a. AI for Science)
-
Department of Computer Science and Engineering
The Chinese University of Hong Kong
2026-2027 Term 1
Description
This course introduces PhysAI and GenAI as complementary approaches to natural scientific discovery. PhysAI refers to physics-inspired AI models that embed domain knowledge, physical laws, and invariances into learning frameworks, enabling models to achieve greater robustness, accuracy, and interpretability. In contrast, GenAI leverages generative modeling to create hypotheses, design candidates, and explore novel scientific paradigms beyond the limits of existing data. Together, PhysAI and GenAI form a powerful synergy: PhysAI accelerates and strengthens established paradigms, while GenAI opens pathways to entirely new directions of research. Through this integration, PhysAI and GenAI hold the potential to transform discovery in chemistry, materials science, and biology.
Reference Materials
Course Staff
Instructor
- Office: SHB 1016
- Office Hour: By Appointment
- Contact: scliu@cuhk.edu.hk
Teaching Assistant
Syllabus
- Lectures
- TBA
| Date | Topics | References &Comments | |
|---|---|---|---|
| Week 1 | TBA | Overview on AI for Science | |
| Week 2 | TBA | Generative AI | |
| Week 3 | TBA | Physics-inspired AI | |
| Week 4 | TBA | Pretraining, Foundation Model, and Large Language Model | |
| Week 5 | TBA | The Multi-modal Learning and Alignment | |
| Week 6 | TBA | PhysAI for Chemistry: Energy and Force, AI MD | |
| Week 7 | TBA | GenAI for Chemistry: Molecule Generation, Molecule Optimization, Reaction Mechanism | |
| Week 8 | TBA | PhysAI for Material Science: Crystallization, Phase Detection | |
| Week 9 | TBA | GenAI for Material Science: Material Generation, Structure Generation | |
| Week 10 | TBA | PhysAI for Biology: Folding, Binding, Structure-based Drug Design | |
| Week 11 | TBA | GenAI for Biology: Protein Design and Engineering, Structure Generation, Metabolism Pathway | |
| Week 12 | TBA | Group Presentation (1) | |
| Week 13 | TBA | Group Presentation (2) |