PhD Position in Materials Modeling, AI for Science, and Computational Chemistry at National University of Singapore National University of Singapore in Singapore

The Applied Machine Learning and Materials Modeling (AM3) Group at the National University of Singapore (NUS) is recruiting PhD students for the 2026 Fall intake. Led by Assistant Professor Peichen Zhong, the group focuses on leveraging computational and AI techniques to address challenges in energy and materials science. Research interests include computational modeling of complex materials for renewable energy applications (such as Li/Na-ion battery cathodes, electrolytes, and interfaces), atomistic simulations with statistical mechanics and first-principles calculations in disordered and amorphous systems, and the development of AI for Science, including machine learning interatomic potentials and generative models for scientific applications.

The group is particularly interested in applicants with backgrounds in geometric deep learning, generative models, agentic AI for science, computational chemistry, and materials science. The AM3 group offers a collaborative, hands-on research environment with opportunities for interdisciplinary work and close collaborations with experimental researchers. Students are encouraged to develop their interests and thrive in a tech-team style group culture.

Applicants should hold a B.S. or M.S. in physics, chemistry, computer science, materials science, or related fields, with a minimum TOEFL score of 90 or IELTS 6.5, and a GPA of at least 80%. GRE is optional but preferred. The position is fully funded for 4 years through the NUS Research Scholarship, which covers tuition fees and provides a monthly stipend of S$3000 (increasing to S$3500 after the qualifying exam).

To apply, send your CV and a short description of your research interests to [email protected]. For more information, visit the group’s academic page at https://zhongpc.github.io/. The application deadline is December 28, 2025, for the 2026 Fall intake.