Chemistry & Computational Research Specialist (PhD) - AI Projects

About the role

A boutique consultancy specializing in IT professional services and engineering talent solutions is seeking a Chemistry and Computational Research Specialist with doctoral-level expertise to contribute to projects that train and benchmark next-generation AI systems. You will design and evaluate chemistry problems, validate scientific reasoning, analyze experimental and computational data, and assess AI-generated research outputs for accuracy and reproducibility. Depending on your specialization, you may work with reaction mechanisms, synthesis planning, spectroscopy, molecular simulations, electronic structure calculations or cheminformatics. Prior AI experience is not required.

Key responsibilities

• Design, evaluate and critique chemistry problems, computational workflows and scientific reasoning chains for AI benchmarking initiatives.
• Assess chemical reasoning involving reaction mechanisms, synthesis planning, retrosynthesis, spectroscopy and molecular modeling.
• Evaluate experimental protocols, simulation parameters and scientific software configurations for accuracy and reproducibility.
• Analyze chemical, spectroscopic, experimental and simulation data to identify errors, limitations and opportunities for improvement.
• Guide the development and validation of chemistry-focused AI models and scientific tools.
• Review AI-generated scientific outputs for correctness, completeness, methodological soundness and consistency with established chemical principles.
• Document research methods, findings, limitations and best practices to support reproducibility and knowledge transfer.
• Communicate complex scientific concepts clearly to technical and non-technical collaborators.

Required profile

• PhD in Chemistry, Computational Chemistry, Chemical Biology, Materials Science or a closely related field.
• Hands-on laboratory research experience for experimental specializations, or extensive simulation-based research experience for computational ones.
• Deep expertise in at least one of: organic synthesis and reaction mechanisms; inorganic and organometallic chemistry; physical and theoretical chemistry; analytical chemistry and spectroscopy; computational chemistry and molecular dynamics; cheminformatics and drug discovery; materials science and polymer chemistry.
• Professional written and spoken English at C1 level or higher.

Required skills

• Proficiency in Python and/or relevant scientific software for your specialization.
• Familiarity with tools such as Gaussian, ORCA, Psi4, GROMACS, LAMMPS or RDKit.
• Excellent quantitative, analytical and scientific reasoning, and strong written and verbal communication.