Computational Chemistry Expert (PhD)

About this role

In this role, you'll apply your expertise to help train next-generation AI systems. Your work will shape how models learn, reason, and perform through high-quality, real-world input.

Computational Chemistry & AI Benchmarking Specialist

Responsibilities

• Design, evaluate, and critique advanced computational chemistry workflows to support AI benchmarking initiatives.
• Provide expert-level insights on molecular simulations, electronic structure methods, and cheminformatics pipelines.
• Assess and optimize simulation parameters and scientific software configurations for accuracy and reproducibility.

Qualifications

• PhD in chemistry, computational chemistry, or closely related field, or equivalent industry/research experience.
• Deep expertise with computational chemistry methods and simulation-heavy environments is desirable.
• Proficiency with industry-standard tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel would be ideal.
• Strong scientific programming and analytical workflow experience, especially using Python.