AI Engineer / Scientist, AI4S

Hong Kong Quantum AI Lab Ltd; Hong Kong; Hybrid; HKD 900,000 - 1,500,000; Full time

Benefits offered by this job

Multidisciplinary environment

Competitive compensation

Founding role opportunities

Job summary

Hong Kong Quantum AI Lab (HKQAI) is assembling a team to develop the intelligence layer for self-driving laboratories, focusing on AI models and agentic tools for accelerated materials discovery and autonomous experimentation.

The role emphasizes learning agility and an entrepreneurial mindset, with opportunities to shape a founding venture in a multidisciplinary setting alongside researchers from AI, chemistry, materials science and robotics.

Qualifications

• Degree in computer science, mathematics, physics, chemistry, materials science or related discipline from a top institution.
• Demonstrated depth in AI agents, generative models, graph neural networks, RL, active learning or Bayesian optimization.
• Learning agility and entrepreneurial temperament is a plus.

Responsibilities

• Develop AI agents that reason over literature, models, simulations and constraints.
• Build agentic workflows calling scientific tools and coordinating experiments.
• Integrate ML models with scientific computation including DFT and simulations.
• Design active-learning and closed-loop optimization systems.
• Build/fine-tune models for candidate screening and property prediction.

Skills

AI agents

Generative models

Graph neural networks

Reinforcement learning

Active learning

Bayesian optimization

Scientific computing

Education

Degree in CS/Math/Physics/chemistry

Job description

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.

About the role

You will build the intelligence layer for self-driving laboratories, primarily AI models and agentic tools that accelerate materials discovery and connect to autonomous systems.

We do not expect you to know everything on day one, but we do value learning agility.

We are looking for someone with

• A degree in computer science, mathematics, physics, chemistry, materials science or a related discipline from a top institution (candidates graduating by July 2027 are also welcome to apply)
• Demonstrated depth in at least one of the following areas: AI agents, generative models, graph neural networks, reinforcement learning, active learning and Bayesian optimisation, or large-scale scientific computing
• Learning agility
• Entrepreneurial temperament is a plus

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

• Multidisciplinary 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 role, your decisions will shape the venture