AI Engineer/Scientist, AI4S

About us

Hong Kong Quantum AI Lab (HKQAI) is assembling the team for a Physical AI for Science venture.

HKQAI is an R&D centre jointly established by The University of Hong Kong and the California Institute of Technology, with research spanning quantum chemistry, artificial intelligence and robotics.

We are building self-driving laboratories, in which AI agents design workflows, simulation platforms evaluate candidates, robots execute experiments, and every result feeds back into the next cycle.

We are looking for someone with

• A degree in computer science, mathematics, physics, chemistry, materials science or a related discipline from a top institution
• Learning agility
• Experience with LLMs and agentic systems, generative models, graph neural networks, and/or active learning will be a plus
• Entrepreneurial temperament will be a plus
• Candidates graduating before July 2027 are also welcome to apply

Key responsibilities

• Develop AI agents that reason over literature, models, simulations, experimental constraints and available tools
• Build agentic workflows that call scientific tools, launch calculations, interpret outputs and coordinate computational and physical experiments
• Integrate ML models with scientific computation, including DFT, molecular simulation and other physics-based methods where appropriate
• Design active-learning and closed-loop optimisation systems
• Build and/or fine-tune models for candidate screening and property prediction across molecular and materials discovery tasks

What we offer

• Multi-disciplinary environment to work alongside researchers across AI, chemistry, materials science and robotics
• Compensation commensurate with capabilities and experience, with flexibility for outstanding candidates
• Exceptional candidates will be offered a founding seat, in which your decisions will shape the company
• High job autonomy