We welcome HKUST students interested in UROP, Final Year Projects (FYP), or Master-level research to contact Sherry and explore how AI for Physical Sciences fits into your academic journey. Chemistry majors typically reach out in November of Year 3 to align with FYP timelines, while UROP students and MSc candidates can inquire semester- or year-round depending on project availability.

List of open research topics (topics might be different every year)

• Wavefunction Learning with Transformer: Extending the current Orbformer architectures to learn a general foundation model (FM) for excited states of molecular systems.
• Orbital-based learning via Representation Learning and Graph Transformer
• Generative design of novel alloy and single-atom catalysts with unexplored structures and unprecedented metal-support configurations for electrochemical reactions (CO₂RR, NRR, OER).
• Generative discovery of next-generation halide/sulfide/oxide solid-state electrolytes for Na/Li-ion batteries with unexplored crystal structures and optimized ion migration pathways.
• Generative exploration of new high-temperature superconductor families beyond known cuprates, iron-based, nickelate, and hydride systems with unprecedented structural motifs.
• Environmental Chemistry Agents: Building AI agents that streamline environmental monitoring, remediation planning, and data interpretation for sustainable chemistry.
• LLM for Material Agents: Fine-tuning large language models to serve as specialized agents assisting material discoveries (catalysts, batteries, polymers).
• LLM for Molecule Agents: Training molecular reasoning agents that interface with computation/automation pipelines for small-molecule design or reaction discovery.
• AI for Quantum Computing: Co-designing AI workflows that optimize quantum hardware calibration, error mitigation, or variational algorithm performance.
• Quantum Computing for Quantum Chemistry: Developing quantum algorithms or simulators targeted at strongly correlated molecules and materials.
• We also welcome students to propose your own UROP/FYP/Research ideas that align with our group's current research topics.

These topics are representative examples; we welcome proposals beyond this list as long as they align with AI4Science and physical chemistry research.

Eligibility: We currently can only take HKUST Chemistry majors or students from Chemical and Biological Engineering for the FYP track. Please contact us every November of Year 3 to discuss project fit and preparation.

We regularly host UROP projects on AI4Science, automation for quantum chemistry, and ML-for-materials topics. These positions are open to HKUST undergraduates from all majors. Reach out with your resume, coursework, and preferred timeline so we can identify a suitable project and mentor pairing. Applicants should highlight relevant coding or lab experiences to help us tailor mentorship.

Prospective taught Master (MSc) students in Chemistry, Physics, or Chemical and Biological Engineering who are interested in research-for-credit or thesis-style projects can contact us with a brief statement of interests and coding background. We coordinate with the Chemistry Department to align deliverables with your program requirements and can co-design projects that dovetail with industrial internships or capstone milestones. (Note: MPhil applicants should refer to our PhD/openings information instead.)

[FYP] Q1: When should I contact Sherry for FYP application?

A1: Usually in early November of Year 3.

[FYP & UROP] Q2: How many students every year do we take?

A2: To ensure education quality, we usually consider 3-5 FYP students every year. UROP spots open based on mentor bandwidth.

[FYP & UROP & MSc] Q3: What are the selection criteria?

A3: We value Python coding skills, GitHub repos, and chemistry insights. We do not set a minimum GPA requirement, and no prior research experience is required, but a strong passion for AI for Science is a must.

[FYP & UROP & MSc] Q4: Can I continue to do a PhD with AI4PhysSci lab after FYP or UROP?

A4: Yes, we encourage our undergraduate researchers to continue their PhD studies with us. Strong performance and initiative can significantly enhance your chances of being admitted to our PhD program.

[FYP & UROP] Q5: Can I start earlier with you in Year 3 and continue into FYP?

A5: Yes, if you are interested in starting earlier, consider joining us as a research intern or UROP student in spring or summer of Year 3 before your FYP. This experience provides valuable preparation.

[FYP & UROP] Q6: Can non-Chemistry undergraduates join?

A6: FYP is available to Chemistry majors and students from Chemical and Biological Engineering. UROP is open to undergraduates from all HKUST majors.

[MSc] Q7: How do taught Master (MSc) students work with the group?

A7: Taught Master students should contact us early in their program with project ideas and coding background so we can plan taking 3 (one semester) or 6 (2 semesters) research credits. Please contact your program coordinator for more information.

[MSc] Q8: Do you take MPhil students through this process?

A8: This page covers taught Master (MSc) projects only. Students interested in MPhil or other research postgraduate tracks should consult the AI4PhysSci openings page for PhD/MPhil guidance.