Computational Chemistry Expert (PhD)

Apply advanced computational chemistry expertise to help train and evaluate next-generation AI systems using rigorous, real-world scientific input.

This remote contract role focuses on improving chemistry-related AI models and tools through expert analysis, workflow design, benchmarking, validation, and clear scientific communication.

• Design, evaluate, and critique advanced computational chemistry workflows for AI benchmarking initiatives.
• Provide expert guidance on molecular simulations, electronic structure methods, and cheminformatics pipelines.
• Assess and optimize simulation parameters and scientific software configurations to support accuracy and reproducibility.
• Analyze molecular dynamics, quantum chemistry, and drug discovery data, then provide actionable recommendations.
• Help guide the development and validation of chemistry-focused AI models and tools.
• Explain complex scientific concepts clearly to technical and non-technical collaborators, in writing and verbally.
• Document findings, methodologies, and best practices to support knowledge transfer across the team.

• PhD in chemistry, computational chemistry, or a closely related field, or equivalent industry or research experience.
• Deep expertise in computational chemistry methods and simulation-intensive environments.
• Strong scientific programming and analytical workflow experience, particularly with Python.
• Experience with tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel is preferred.
• Excellent quantitative analysis, analytical reasoning, and scientific problem-solving skills.
• Strong written and verbal communication skills, including the ability to document and explain technical concepts clearly.
• A record of rigorous problem-solving in complex chemistry domains.

• Experience with AI or ML-assisted chemistry workflows or benchmarking.
• Peer-reviewed publications, patents, or contributions to open-source scientific software.
• Experience in drug discovery, spectroscopy analysis, reaction prediction, or retrosynthesis.

• Remote contract engagement.

• $40 to $60 per hour.