Postdoctoral Associate, Materials Design and Innovation

University at Buffalo; Buffalo (NY); Hybrid; USD 36,000 - 60,000; Full time

Job summary

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

The successful candidate will work independently and collaboratively, focusing on developing reproducible computational workflows, leveraging Python, Linux, and HPC, and contributing to high-impact projects in materials design.

Qualifications

• 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.
• Demonstrated research experience with density functional theory or closely related first-principles atomistic simulation methods.
• Demonstrated research experience applying artificial intelligence or machine learning to scientific or engineering problems, including the development, training, validation, or evaluation of machine-learning models.
• Proficiency in Python and experience working in Linux and high-performance-computing environments.
• Experience developing or using automated and reproducible computational research workflows.
• Ability to conduct computational research independently and analyze and interpret research data.
• Strong written and oral communication skills and the ability to work effectively in a collaborative research environment.

Skills

Python

Linux

HPC environments

Independent research

Communication skills

Education

Doctoral degree (MSE/ChE/Chem/Physics/Computational Science or related)

Job description

Postdoctoral Associate, Materials Design and Innovation

Position Title Postdoctoral Associate, Materials Design and Innovation

Classification Title

Classification Title Postdoctoral Associate

Department

Department Department of Materials Design and Innovation

The Department of Materials Design and Innovation at the University at Buffalo invites applications for a full-time Postdoctoral Associate in the Peng Research Group . The successful candidate will conduct research at the intersection of scientific AI, atomistic simulation, computational catalysis, and data-driven materials discovery.

Learn more:

• Our benefits , where we prioritize your well-being and success to enhance every aspect of your life.

The Research Foundation of SUNY is an EOE and welcomes all to apply including veterans and individuals with a disability.

Minimum Qualifications

• 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.
• Demonstrated research experience with density functional theory or closely related first-principles atomistic simulation methods.
• Demonstrated research experience applying artificial intelligence or machine learning to scientific or engineering problems, including the development, training, validation, or evaluation of machine-learning models.
• Proficiency in Python and experience working in Linux and high-performance-computing environments.
• Experience developing or using automated and reproducible computational research workflows.
• Ability to conduct computational research independently and analyze and interpret research data.
• Strong written and oral communication skills and the ability to work effectively in a collaborative research environment.

Preferred Qualifications

• Experience with graph neural networks, machine-learning interatomic potentials, or related scientific machine-learning methods for atomistic systems.
• Familiarity with uncertainty quantification, active learning, Bayesian optimization, agentic AI, or closed-loop materials discovery.
• Experience in computational heterogeneous catalysis, electrocatalysis, surface science, electronic-structure analysis, or alloy materials.
• Experience with high-throughput density functional theory calculations, adsorption energies, reaction pathways, transition-state calculations, or microkinetic modeling.
• Experience with scientific software development, version control, research data management, and collaborative code development.

Our University Community

Physical Demands

Driving Requirements

This position will never drive a university owned vehicle.

Salary Range

Salary Range $60,000

Additional Salary Information

Additional Salary Information The salary range reflects our good faith and reasonable estimate of the possible compensation at the time of posting, the role and associated responsibilities, and the experience, education, and training of the selected candidate.

Work Hours

37.5 hours per week

Campus

Campus North Campus

Posting Alerts

Special Instructions Summary

Is a background check required for this posting?

No

Contact Information

Contact's Name

Contact's Pronouns

Contact's Title

Contact's Email

Contact's Phone

Contact's Phone [phone]

Posting Dates

Posted

Posted 09/02/2026

Date to be filled

References

Number of references required

Number of references required 2

Reference Cutoff Date

Instructions to Applicant

Supplemental Questions

Required fields are indicated with an asterisk (*).

• * Please indicate your current employment affiliation with the University at Buffalo.
  • Faculty
  • Faculty Student Association (FSA)
  • Research Foundation Employee
  • State Classified
  • State Professional
  • UB Foundation
  • TA/GA
  • Student
  • No Current Employment Affiliation
• * How did you first hear about this employment opportunity?
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UB is an AA/EOE and welcomes all to apply including veterans and individuals with disabilities. Arrangements will be made if an applicant has a disability in order to provide access to the application, interview and selection process upon request. Reasonable accommodation requests must be made in a timely manner by email at [e-mail] or by phone [phone].