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

Dr. Shengchao Liu
  • Office: SHB 1016
  • Office Hour: By Appointment
  • Contact: scliu@cuhk.edu.hk

Teaching Assistant

Syllabus

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)