OfferDrill.

Jobs › Argonne National Laboratory

Postdoctoral Appointee – AI-Driven Computational Catalysis

Argonne National Laboratory · Lemont, IL · $72,879–$121,465 a year · Full time

Posted Aug 7, 2026 · We last checked this listing on Oct 6, 2026

Apply at Argonne National Laboratory

Likely interview questions for this role

Written from this job description, not a generic list. Each one notes what the interviewer is really checking.

About your past

Tell me about a machine learning model you built for chemistry. How did you know it generalized?

What they are checking: Rigor in validating ML models on chemical data, where overfitting is common.

How would you explain a mechanistic insight from your calculations to an experimental chemist who doesn't use DFT?

What they are checking: Communication across disciplines, which the posting highlights as a core part of the role.

Describe your strongest publication and your specific role in it.

What they are checking: Clarity about their contribution and ability to explain their work.

What would you do

Your computed reaction barrier disagrees with the experimental team's measured rates. How do you work out who is right?

What they are checking: Ability to work with experimentalists and question both computation and measurement assumptions.

If you could only pursue one research direction in AI for catalysis during this appointment, what would it be and why?

What they are checking: Whether they have focused scientific judgment rather than a scattered list of interests.

About the work

Walk me through how you'd model a catalytic active site on a metal oxide surface with DFT, including choices of functional and slab model.

What they are checking: Real depth in first-principles methods and awareness of how setup choices affect results.

What does physics-aware mean to you in an AI model for catalysis, and why does it matter?

What they are checking: Whether they understand how to build in physical constraints rather than training a black box.

How would you design an agentic AI workflow that proposes and runs calculations on its own? Where would you keep a human in the loop?

What they are checking: Practical thinking about agentic systems, including failure modes and validation.

How do you handle the cost of quantum chemistry calculations when you need large training datasets?

What they are checking: Judgment about active learning, surrogate models and choosing which calculations to run.

What open-source tools and HPC resources have you used, and how do you keep your workflows reproducible?

What they are checking: Practical computing habits needed for large-scale simulation work at a national lab.

Practice this interview out loud.

Offer builds a real interview for this exact role at Argonne National Laboratory from your resume and this job description, asks the questions one at a time, and tells you what landed. The first one is free.

Practice this out loud

The full job description

As published by Argonne National Laboratory.

The Chemical Sciences and Engineering Division invites applications for a Postdoctoral Appointee to contribute to innovative research at the intersection of computational catalysis, quantum chemistry, and artificial intelligence. This position offers an exciting opportunity to advance fundamental understanding of heterogeneous catalysis through both first-principles simulations and the development of next-generation AI approaches. The successful candidate will perform quantum mechanical calculations to investigate catalytic active sites and reaction mechanisms in heterogeneous catalytic systems. In parallel, they will design and develop agentic AI and physics-aware AI models to accelerate discovery and deepen mechanistic insight in catalysis. This work will be carried out in close collaboration with experimental researchers, providing a highly integrated and interdisciplinary research environment. Key Responsibilities • Conduct computational studies of catalytic active sites and reaction pathways using quantum mechanical methods • Develop advanced AI/ML models, including agentic and physics-aware approaches, for applications in catalysis • Collaborate closely with experimental teams to connect computational predictions with experimental observations • Communicate research results effectively through publications, presentations, and team interactions Position Requirements • Recent or soon-to-be-completed PhD (within the last 0-5 years) in chemistry, physics, chemical engineering, or a closely related field • A strong foundation in quantum mechanics and electronic structure theory • Demonstrated expertise in developing advanced AI/ML models for applications in physics, chemistry, or materials science • Experience with periodic simulation codes such as VASP • Proficiency in Python programming • Excellent written and oral communication skills • Ability to model Argonne’s core values of impact, safety, respect, integrity, and teamwork Job Family Postdoctoral Job Profile Postdoctoral Appointee Worker Type Long-Term (Fixed Term) Time Type Full time The expected hiring range for this position is $72,879.00-$121,465.00. Please note that the pay range information is a general guideline only. The pay offered to a selected candidate will be determined based on factors such as, but not limited to, the scope and responsibilities of the position, the qualifications of the selected candidate, business considerations, internal equity, and external market pay for comparable jobs. Additionally, comprehensive benefits are part of the total rewards package. Click here to view Argonne employee benefits! As an equal employment opportunity employer, and in accordance with our core values of impact, safety, respect, integrity and teamwork, Argonne National Laboratory is committed to a safe and welcoming workplace that fosters collaborative scientific discovery and innovation. Argonne encourages everyone to apply for employment. Argonne is committed to nondiscrimination and considers all qualified applicants for employment without regard to any characteristic protected by law. Argonne employees, and certain guest researchers and contractors, are subject to particular restrictions related to participation in Foreign Government Sponsored or Affiliated Activities, as defined and detailed in United States Department of Energy Order 486.1A. You will be asked to disclose any such participation in the application phase for review by Argonne's Legal Department. All Argonne offers of employment are contingent upon a background check that includes an assessment of criminal conviction history conducted on an individualized and case-by-case basis. Please be advised that Argonne positions require upon hire (or may require in the future) for the individual be to obtain a government access authorization that involves additional background check requirements. Failure to obtain or maintain such government access authorization could result in the withdrawal of a job offer or future termination of employment.

Apply at Argonne National Laboratory