Postdoctoral Researchers
We are hiring a Postdoctoral Associate in Agentic AI × Computational Catalysis at the University at Buffalo!
🚀 The postdoc will join the Peng Research Group and work at the intersection of scientific AI, first-principles atomistic simulations, computational catalysis, and data-driven materials discovery, primarily supporting our DOE Genesis Mission project. Applications will be reviewed on a rolling basis.
⚡ Access world-class AI computing through Empire AI
🤝 Collaborate with a multi-institutional DOE Genesis Mission team
📍 Buffalo, NY | Full-time, in person
🗓️ Preferred start date: September 2026 / as soon as possible thereafter
We are looking for candidates with:
- A PhD in materials science, chemical engineering, chemistry, physics, computational science, or a closely related field
- Research experience with DFT or related first-principles atomistic simulations
- Research experience applying AI/machine learning to scientific or engineering problems, including developing, training, validating, or evaluating ML models
- Proficiency in Python and experience with Linux/HPC environments
- Experience with automated and reproducible computational research workflows
Strong backgrounds in GNNs, machine-learning interatomic potentials, active learning/Bayesian optimization, agentic AI, and/or computational catalysis are especially welcome.
Interested candidates are encouraged to email jypeng@buffalo.edu with:
- Your latest CV with contact info for at least two references
- Cover letter describing your relevant research experience, including experience with scientific AI/machine learning and first-principles atomistic simulations; your interest in the position; and your earliest available start date.
We are not hiring postdoctoral researchers at this moment. Please check back later, as we might open up positions and opportunities in the near future.
Undergraduate Researchers
We have openings for current UB undergraduate students to join us through UB’s Undergraduate Research program to explore cutting-edge AI methods that revolutionize how we understand and design new materials. Check out our project, and email Jiayu (jypeng@buffalo.edu) with your CV and transcript.
Ph.D. and M.Sc. Students
We are actively recruiting one Ph.D. student to join our group through the Spring 2027 admission cycle! Students with interests and backgrounds in scientific AI, atomistic simulations, computational materials science, and data-driven materials discovery are especially encouraged to apply to the UB Materials Design and Innovation Ph.D. program and contact Jiayu with their CV and transcript.
We are always seeking self-motivated Ph.D. and M.Sc. students to join our research group. Prospective graduate students interested in joining our group are encouraged to directly email us with your CV and transcript and use the email subject line “Prospective Student – [Your Name].” We welcome new students from diverse backgrounds, including but not limited to materials science, chemistry, physics, chemical engineering, mechanical engineering, and computational and information science. Past experience in any of the following subjects is helpful: solid-state physics, physical chemistry, thermodynamics, statistical mechanics, or deep learning, but no prior computational modeling experience is necessary as long as you are self-motivated to learn.