Postdoc: Agentic AI-Driven Fe-N-C Catalyst Synthesis

NLR; Golden (CO); On-site; USD 77,000 - 126,000; Full time

Benefits offered by this job

Medical, dental, and vision insurance

Short-term disability insurance

Pension benefits

403(b) Employee Savings Plan with full

Life and AD&D insurance

Paid time off and sick leave

Paid holidays

Job summary

NLR, based in Golden, CO, is seeking a Postdoctoral Researcher to develop an agentic AI framework for the computational synthesis of Fe-N-C fuel cell catalysts. You will automate MLIP training and explore reaction energetics, collaborating with multidisciplinary teams to advance materials science and chemistry software tooling.

The role emphasizes AI-driven workflows, machine learning interatomic potentials, and the study of graphitization and Fe incorporation under various precursors, with

Qualifications

• Must be a recent PhD graduate within the last three years.
• Excellent written and verbal communication skills.
• Excellent knowledge of AI automation, especially the creation and use of skills files and deterministic frameworks such as LangChain.
• Experience with chemistry and materials science, especially with incorporation of ML/AI into the workflow.
• Experience with creating python environments for AI/ML tasks and workflows.
• Interest in building materials science and chemistry software packages, e.g. LAMMPS, Q-chem, Gaussian, including using AI tools in the building process.

Responsibilities

• Development of agentic AI framework that automates the training of MLIPs and the exploration of the combinatorial space of reactions relevant to Fe-N-C catalyst synthesis and their energetics.
• Collaboration with NLR researchers to use the developed AI to study the chemistry of graphitization and Fe incorporation into the N-C matrix for different synthetic precursors, e.g. iron salts and zeolitic imidazolate framework (ZIF) linkers.
• Development of AI that processes, analyzes, and visualizes results from simulations provide chemical insight and intuition into important chemical reactions.
• Authoring, presenting and assisting in the preparation of technical papers, reports and conference proceedings on topics related to AI-automated MLIP studies of the synthesis of Fe-N-C fuel cell catalysts.

Skills

AI automation

LangChain

Python environments

ML/AI workflows

communication skills

Education

PhD in a relevant field

Tools

LAMMPS

Q-Chem

Gaussian

JDFTx

VASP

Job description

NLR, based in Golden, CO, is seeking a Postdoctoral Researcher to develop an agentic AI framework for the computational synthesis of Fe-N-C fuel cell catalysts. You will automate MLIP training and explore reaction energetics, collaborating with multidisciplinary teams to advance materials science and chemistry software tooling.

The role emphasizes AI-driven workflows, machine learning interatomic potentials, and the study of graphitization and Fe incorporation under various precursors, with