Lixue Sherry
CHENG
PhD in Theoretical Chemistry
Assistant Professor
Research Area
AI for Science
Electronic Structure
Quantum Chemistry
Computational Chemistry
Machine Learning
Physical Chemistry
Research Interests
1. AI for Quantum Chemistry
(1.1) Orbital-based machine learning for highly accurate ground and excited state wavefunction theory emulation
(1.2) Ab initio wavefunction learning via Deep Quantum Monte Carlo
2. AI x Quantum Computing x Quantum Chemistry: Machine Learning for variational quantum algorithms, quantum error correction and quantum circuit design
3. AI for Experiment Design via Bayesian optimization and reinforcement learning
4. LLM4Science: Benchmark of LLM & Scientific Dataset Construction