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University at Buffalo

Postdoctoral Associate in Materials Design and Innovation, Scientific AI and Computational Catalysis University at Buffalo in United States

Degree Level

Postdoc

Field of study

Computer Science

Funding

Full-time postdoctoral associate position with salary listed at $60,000. The post supports a U.S. Department of Energy Genesis Mission project and an American Chemical Society Petroleum Research Fund project.

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Country

United States

University

University at Buffalo

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Keywords

Computer Science
Chemistry
Chemical Engineering
Materials Science
Artificial Intelligence
Density Functional Theory
Atomistic Simulation
Physics
ML

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About this position

The University at Buffalo is recruiting a Postdoctoral Associate in the Department of Materials Design and Innovation, working in the Peng Research Group. This is a research-intensive opportunity at the intersection of scientific AI, atomistic simulation, computational catalysis, and data-driven materials discovery.

The successful candidate will contribute to a U.S. Department of Energy Genesis Mission project focused on developing closed-loop and agentic AI workflows for chemical-manufacturing research, and also to an American Chemical Society Petroleum Research Fund project on discovering intermetallic alloy catalysts with unusual electronic structures. The work combines first-principles atomistic simulations, scientific machine learning, reaction modeling, and integration of computational and experimental data.

Applicants should hold a completed doctoral degree in materials science and engineering, chemical engineering, chemistry, physics, computational science, or a closely related field. Strong experience with density functional theory or related first-principles methods is required, along with experience applying AI/ML to scientific or engineering problems. The role also requires Python, Linux, high-performance computing, reproducible workflows, independent research ability, and strong communication skills.

Preferred experience includes graph neural networks, machine-learning interatomic potentials, uncertainty quantification, active learning, Bayesian optimization, agentic AI, closed-loop materials discovery, heterogeneous catalysis, electrocatalysis, surface science, electronic-structure analysis, and alloy materials.

The position is full-time with a listed salary of $60,000. Applications are accepted until filled. To apply, submit the required cover letter and resume through the UB jobs portal.

Funding details

Full-time postdoctoral associate position with salary listed at $60,000. The post supports a U.S. Department of Energy Genesis Mission project and an American Chemical Society Petroleum Research Fund project.

What's required

Doctoral degree in materials science and engineering, chemical engineering, chemistry, physics, computational science, or a closely related field; all degree requirements including the dissertation must be completed by the date of appointment. Applicants should have demonstrated research experience with density functional theory or closely related first-principles atomistic simulation methods, and with applying artificial intelligence or machine learning to scientific or engineering problems. Required skills include proficiency in Python, experience with Linux and high-performance computing environments, experience developing or using automated and reproducible computational workflows, ability to conduct computational research independently, and strong written and oral communication skills. Preferred experience includes graph neural networks, machine-learning interatomic potentials, uncertainty quantification, active learning, Bayesian optimization, agentic AI, closed-loop materials discovery, computational heterogeneous catalysis, electrocatalysis, surface science, electronic-structure analysis, alloy materials, high-throughput DFT, adsorption energies, reaction pathways, transition-state calculations, microkinetic modeling, scientific software development, version control, research data management, and collaborative code development.

How to apply

Apply through the University at Buffalo jobs posting and submit the required cover letter and resume. The posting is open until filled.

More information can be found here

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