Postdoctoral Fellow: AI-Driven Materials Design & Catalysis

University at Buffalo; Town of Amherst (NY); On-site; USD 54,000 - 66,000; Full time

Job summary

The University at Buffalo invites applications for a full-time Postdoctoral Associate in the Peng Research Group to advance research at the intersection of scientific AI, atomistic simulation, computational catalysis, and data-driven materials discovery.

The position supports DOE Genesis Mission projects on closed-loop AI workflows for chemical manufacturing and data-driven discovery of intermetallic catalysts, involving first-principles simulations, machine learning, and collaboration across

Qualifications

• Doctoral degree in materials science and engineering, chemical engineering, chemistry, physics, computational science, or a closely related field; all degree requirements completed by appointment date.
• Experience with density functional theory or related first-principles simulations.
• Experience applying AI/ML to scientific or engineering problems, including model development, training, validation, or evaluation.
• Proficiency in Python and experience in Linux and HPC environments.
• Experience developing automated and reproducible computational research workflows.
• Ability to conduct computational research independently and interpret data; strong written and oral communication.

Responsibilities

• Support research on scientific AI, atomistic simulation, computational catalysis, and data-driven material discovery.
• Develop reproducible computational workflows and workflows for research data management.
• Collaborate across institutions to communicate findings through publications, presentations, and software.
• Contribute to projects on DOE Genesis Mission and data-driven catalyst discovery.

Skills

Python

Linux

HPC environments

Workflow automation

Communication

Education

PhD in materials science and engineering or related field

Job description

The University at Buffalo invites applications for a full-time Postdoctoral Associate in the Peng Research Group to advance research at the intersection of scientific AI, atomistic simulation, computational catalysis, and data-driven materials discovery.

The position supports DOE Genesis Mission projects on closed-loop AI workflows for chemical manufacturing and data-driven discovery of intermetallic catalysts, involving first-principles simulations, machine learning, and collaboration across