Chemistry & Computational Research Specialist (PhD) - AI Projects

About Gramian

Gramian Consultancy is a boutique consultancy specializing in IT professional services and engineering talent solutions. With a strong background in software engineering and leadership, we help companies build high-performing teams by matching them with professionals who truly fit their needs.

About the Role

We are seeking a Chemistry and Computational Research Specialistwith doctoral-level expertise to contribute to projects focused on training and benchmarking 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. The ideal candidate combines deep chemistry knowledge with hands-on laboratory or computational research experience, strong quantitative reasoning, and the ability to communicate complex scientific findings clearly. Prior AI experience is not required.

SENIORITY: PhD-Level Research Specialist

LANGUAGE: Professional English — C1 or higher

TARGET LOCATIONS: US and Canada are our top priorities, followed by the UK, Australia, and NZ. We’re open to candidates worldwide as long as they meet the C1 English level.

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.
• Apply domain expertise to 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.

Areas of Expertise

Candidates should have deep expertise in at least one of the following areas:

• 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

• PhD in Chemistry, Computational Chemistry, Chemical Biology, Materials Science, or a closely related field.

• Hands-on research experience in a laboratory setting for experimental chemistry specializations, or extensive simulation-based research experience for computational specializations.

• Deep expertise in at least one of the listed chemistry or computational research areas.

• Professional written and spoken English proficiency at C1 level or higher.

• Proficiency in Python and/or relevant scientific software used in your specialization.

• Familiarity with applicable tools such as Gaussian, ORCA, Psi4, GROMACS, LAMMPS, or RDKit.

• Excellent quantitative, analytical, and scientific reasoning skills.

• Strong written and verbal communication skills, including the ability to document and explain technical concepts.

• Demonstrated ability to solve complex chemistry problems rigorously and evaluate scientific results critically.