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.