Associate Computational Modeling Scientist Jobs in Chicago, IL

TheArgonne Leadership Computing Facility (ALCF) is seeking a Staff Scientist - Agents for Science to help pioneer AI systems that can reason, plan, act, and collaborate in support of scientific discovery. AI for science is entering a new phase. Beyond models that analyze data or make predictions, there is growing opportunity to develop agentic AI systems that can interact with scientific data, simulations, instruments, workflows, and knowledge sources in more adaptive and autonomous ways. At ALCF, we are exploring how such systems can help scientists formulate hypotheses, design experiments, navigate complex data, coordinate computational workflows, and accelerate discovery across disciplines.

This role is an opportunity to work at the frontier ofagentic AI, foundation models, scientific workflows, and high-performance computing, and contribute to the Department of Energy's Genesis mission. We are looking for a creative and collaborative staff scientist/engineer who wants to develop novel methods and systems for AI agents in scientific environments and deploy them at the scale required by real scientific challenges. You will join the AI group-a highly collaborative, multidisciplinary environment and work alongside experts in AI, simulation, computer science, applied mathematics, and domain science.

Your work may include:

• Designing and developingagentic AI systemsfor scientific discovery, including systems that can reason, plan, retrieve information, invoke tools, and execute multi-step scientific tasks
• Developing agents that can interact withsimulation workflows, data pipelines, scientific software, instruments, knowledge bases, and computational tools
• Building methods for tool use, workflow orchestration, memory, planning, adaptation, and decision-making in scientific environments
• Evaluating agent performance in terms of scientific usefulness, reliability, robustness, efficiency, and safety
• Conduct research and development aligned with Argonne's strategic mission in computation, AI, and scientific discovery.
• Contribute to a team culture that values scientific excellence, collaboration, innovation, and inclusive professional growth.

This position qualifies as "Hybrid Remote Work - Mostly Onsite": which applies to employees regularly scheduled for some onsite and some remote days, with employees typically working up to 40% of their time remotely.

Position Requirements

Required Qualifications:

• RD2: Bachelor's degree and 5+ years of experience, or Master's degree and 3+ years of experience, or PhD and 0+ years of experience, or equivalent
• Educational background incomputer science, machine learning, artificial intelligence, computational science, applied mathematics, or a related field, PhD preferred
• Experience withreinforcement learning, planning, or sequential decision-making
• Strong programming skills in one or more languages such asPython, C, C++
• Experience with one or more AI frameworks such as PyTorch, JAX, or related tools
• Experience designing, implementing, and evaluating complex AI systems
• Good communication skills, both verbal and written.
• Ability to model Argonne's core values ofimpact, safety, respect, integrity, and teamwork

• Experience withLLM-based systems, retrieval-augmented generation, tool calling, or workflow agents
• Experience integrating AI systems withscientific software, simulations, databases, or experimental workflows
• Experience withdistributed training, inference systems, or HPC environments

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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.

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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.