Postdoctoral Researcher in AI Chemistry

Job Summary

Seeking a full-time Postdoctoral Researcher in AI Chemistry, the successful candidate will develop and utilize an agentic AI framework for automating the exploration of reaction energetics in the synthesis of PGM-free fuel cell catalysts, collaborating with an interdisciplinary team in a dynamic research environment.

Key responsibilities

• Develop an agentic AI framework to automate the training of machine-learned interatomic potentials (MLIPs) and explore reaction spaces for Fe-N-C catalyst synthesis
• Collaborate with researchers to study the chemistry of graphitization and Fe incorporation into the N-C matrix using various synthetic precursors
• Process, analyze, and visualize simulation results to provide chemical insights and author technical papers on AI-automated MLIP studies

Required qualifications

• Recent PhD graduate within the last three years
• Strong knowledge of AI automation and frameworks such as LangChain
• Experience in chemistry and materials science, particularly integrating ML/AI into workflows
• Proficiency in creating Python environments for AI/ML tasks
• Interest in developing materials science and chemistry software packages like LAMMPS or Q-chem