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.Analyze data from molecular dynamics, quantum chemistry, and drug discovery projects, providing actionable recommendations.Leverage domain knowledge to guide the development and validation of chemistry-related AI models and tools.Document findings, methodologies, and best practices to ensure knowledge transfer across the customer s team.Requirements
Have a PhD in chemistry, computational chemistry, or a closely related field, or equivalent industry/research experience.Possess deep expertise with computational chemistry methods and simulation-heavy settings.Demonstrate proficiency with industry-standard tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel.Have solid scientific programming and analytical workflow experience, especially using Python.Exhibit excellent quantitative, analytical, and scientific reasoning skills.
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