Postdoctoral Associate

The research group of Professor Hongliang Xin (xingroup.org) at Virginia Tech invites applications for a full-time Postdoctoral Associate to drive the development of agentic AI systems for accelerating computational catalysis and experimental design. The successful candidate will contribute to building AI-native frameworks that combine first-principles modeling, machine-learning methods, knowledge-graph and ontology-based scientific data infrastructures, and agentic workflows for autonomous hypothesis generation, mechanistic exploration, and design of catalytic systems.

Candidates will collaborate closely with interdisciplinary research groups advancing materials discovery through the convergence of computational chemistry, machine learning, and agentic science.

•Ph.D. in Chemistry, Chemical Engineering, Materials Science, Physics, Computer Science, or a related field. PhD must be awarded no more than four years prior to the effective date of appointment with a minimum of one year eligibility remaining.
•Strong expertise in first-principles modeling or molecular simulations relevant to catalysis, and experience with machine learning models.
•Deep understanding of reaction kinetics, thermodynamics, and structure-reactivity relationships in catalytic systems.
•Demonstrated experience with agentic AI, including automated data curation, ML model integration, workflow orchestration, or AI-assisted experimental design.
•Proven ability to conduct independent research, collaborate across disciplines, and publish high-quality scientific work.

Overtime Status

Exempt: Not eligible for overtime

Restricted

Commensurate with experience

40

January 2, 2026

The successful candidate will be required to have a criminal conviction check.

About Virginia Tech

Dedicated to its motto, Ut Prosim (That I May Serve), Virginia Tech pushes the boundaries of knowledge by taking a hands-on, transdisciplinary approach to preparing scholars to be leaders and problem-solvers. A comprehensive land-grant institution that enhances the quality of life in Virginia and throughout the world, Virginia Tech is an inclusive community dedicated to knowledge, discovery, and creativity. The university offers more than 280 majors to a diverse enrollment of more than 36,000 undergraduate, graduate, and professional students in eight undergraduate colleges, a school of medicine, a veterinary medicine college, Graduate School, and Honors College. The university has a significant presence across Virginia, including Blacksburg, the greater Washington, D.C. area, the Health Sciences and Technology Campus in Roanoke, sites in Newport News and Richmond, and numerous Extension offices and research institutes. A leading global research institution, Virginia Tech conducts more than $650 million in research annually.

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