Openings
We are actively looking for passionate Ph.D. students and research scholars who are interested in computational modeling for materials physics/chemistry and the general topics in AI4Science. You are welcome to get in touch if you agree with our group values:
- Our group is grounded in kindness, and we strive to create an inclusive environment.
- We do not tolerate harassment or discrimination in any form.
- We value the importance of methodology development and coding practices.
- We honor the contributions of all group members.
- We ask for help and value direct communication (speaking > 20 sentences daily).
- We aim to tackle challenging scientific problems with a positive research mindset.
- We commit to acting with honesty and scientific integrity.
Contact: am3grouphiring@gmail.com
Please do NOT send application to the [nus.edu.sg] email address. It is hard for me to track your application materials. Thank you!
PhD Students:
Interested in pursuing a PhD in science? We recommend that you watch the Seminar Talk before application. The presentation from Prof. Silvija Gradecak is particularly useful. If you have a strong desire to pursue this path after considering thoroughly, please check the timeline for application.
We are actively looking for PhD students. Openings are available for both Fall and Spring intake.
- B.S. or M.S. in physics/chemistry/computer science/materials science or related fields
- TOEFL ≥ 90 or IELTS ≥ 6.5. GPA ≥ 80%. GRE is optional but preferred.
- Please email (1) your CV and (2) a very short statement of research interests to am3grouphiring@gmail.com.
- The PhD positions are well-funded in our group. We do not accept self-financed students (including CSC scholarships).
- Research Assistant (RA) positions are provided as financial support for the PhD program. We do not offer standalone RA positions.
- We always encourage excellent candidates to apply for PhD Fellowships:
- NUS Industry-Relevant PhD Scholarship
- A*STAR Scholarship [with service commitments]
- AI Singapore Scholarship [with service commitments]
- President’s Graduate Fellowship (PGF) [by nomination]
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PGF can be submitted at any intake. Successful applicants usually receive PhD offers from US-Top20 (or equivalent) institutions. Feel free to get in touch if you want to pursue a different journey in NUS.
- What we offer:
- We are a new research group offering hands-on training and opportunities to explore exciting research areas collaboratively.
- We are a TechTeam-style group. We ask for help and value direct communication.
- We focus on both methodological development and applications. We maintain close collaborations with experimental researchers.
- We encourage our graduate students to thrive in interdisciplinary research environments, find their interests, and develop their careers.
- We are committed to fostering a positive and supportive research environment.
Postdoctoral Fellows:
- We have one postdoc opening for computational chemistry (starting in 2026):
- We are looking for a team member with a computational/quantum chemistry background and willing to work on applied scientific problems.
- Proficiency in density functional theory calculations (e.g., Q-Chem, PySCF, Orca) and/or wave-function methods.
- Proficiency in at least one mainstream deep learning framework and MLIP-based MD simulations.
- Expertise in rare-event sampling and reaction network is a big plus.
- Expertise in generative models (geometric models or LLM) for scientific applications is a big plus.
- To apply or inquire, please send an email to am3grouphiring@gmail.com.
- We have one postdoc opening for the AI/ML track (starting in 2026):
- We are looking for a team member with a strong CS/ML/AI background. The research direction is highly flexible, broadly defined within AI for materials or chemistry (or biology).
- Research experience in geometric deep learning, generative models, agentic AI for science, computational chemistry, etc.
- Publication record in AI conferences (e.g., ICLR, ICML, NeurIPS) or their associated workshops.
- To apply or inquire, please send your CV and Cover Letter to am3grouphiring@gmail.com.
- In the Cover Letter, please describe the motivation to work on AI for materials/chemistry, etc.
- I apologize that I may not be able to respond to every email. If we do not have any openings, I will keep your materials on file and reach out if specific openings arise at a future date.
- Regardless of the above openings, we always encourage excellent candidates to apply for Postdoctoral Fellowships:
- As an independent research fellow, you will enjoy the research freedom while collaborating with the group.
- We particularly recommend the application for Eric and Wendy Schmidt AI in Science Postdoctoral Fellowship. Please (1) read the eligibility and requirements; (2) get in touch if you have the preferred qualifications & strong interests working on AI4Science.
- Other fellowships are potentially available to apply (e.g., Singapore NRF Postdoctoral Fellowship, LKY Fellowship and Presidential Fellowship).
Visiting Scholars:
- Please email Dr. Zhong directly to discuss (and indicate the funding resources for a visit > six months).
- Visiting PhD students with CSC scholarships are welcome. Approvals from PhD advisors must be obtained before applying.
Preferred Qualifications
We seek applicants with backgrounds in any of the following areas (Related research experience is preferred but not required for PhD students).
- Solid foundation in thermodynamics & statistical mechanics, solid-state physics/chemistry, and/or quantum mechanics
- Practical experience with density functional theory calculations (e.g., VASP, Quantum Espresso, Q-Chem, PySCF)
- Proficiency in at least one mainstream deep learning framework (e.g., PyTorch, JAX)
- Proficiency in scientific computing with Python libraries
- Expertise in (atomistic) thermodynamic & kinetic simulations (e.g., Monte Carlo, molecular dynamics)
- Expertise in computational chemistry (e.g., rare-event sampling, reaction network, high-throughput computation)
- Expertise in computational physics (e.g., excited-states calculations, quantum transport simulations)
- Expertise in generative models for scientific applications (e.g., diffusion/flow/autoregressive models)
- Expertise in LLMs for scientific applications (e.g., LLM-based molecular design, decision making, synthesis planning)