Computational Chemistry Expert PhD Remote Contractor
Listing checked September 4, 2026 · pay as published by Micro1
Overview
A remote contractor role for a PhD-level chemist focused on computational methods to train next-gen AI systems. You’ll design and review molecular simulation workflows, advise on electronic structure approaches, and help shape chemistry-based AI models with clean, reproducible pipelines. You’ll work with real-world data from MD, quantum chemistry, and drug discovery projects to guide benchmarking efforts. Gaussian, GROMACS, LAMMPS, and RDKit are among the key tools you’ll apply.
What You'll Do7
- 1Design and assess advanced computational workflows to support AI benchmarking initiatives.
- 2Offer expert guidance on molecular simulations, electronic structure methods, and cheminformatics pipelines.
- 3Tune simulation settings and software configurations to improve accuracy and reproducibility.
- 4Analyze results from MD, quantum chemistry, and drug discovery projects and provide actionable recommendations.
- 5Contribute domain knowledge to the development and validation of chemistry-focused AI models and tools.
- 6Explain complex scientific concepts clearly in writing and in meetings with technical and non-technical teammates.
- 7Document methods, findings, and best practices to enable knowledge transfer across teams.
Requirements7
- 1PhD in chemistry, computational chemistry, or a closely related field, or equivalent industry or research experience.
- 2Strong background in computational chemistry methods and simulation-heavy environments.
- 3Proficiency with industry-standard tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel.
- 4Solid scientific programming and analytical workflow experience, especially with Python.
- 5Excellent quantitative and analytical reasoning abilities.
- 6Strong written and verbal communication skills with the ability to document and explain technical concepts clearly.
- 7History of rigorous scientific problem solving in complex chemistry domains.
Who Should Apply
Ideal candidates are researchers with a PhD or equivalent experience who can design and critique computational chemistry workflows and communicate results to diverse teammates. This role may not fit someone without hands-on experience in MD or quantum chemistry and with limited Python practice. Common fit issues include gaps in using standard tools like Gaussian or GROMACS, or weaker skills in documenting methods and communicating technical details.
Salary Insight
Pay range is $40–$60 per hour; compensation will be discussed further with candidates.
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Most Machine Learning & AI roles pay $50–$100 per hour. This role's pay falls inside that range.
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Compensation
$40–60/hr
Required Skills
Application Tip
Highlight specific workflows you built or improved, quantify improvements in accuracy or speed, and name exact tools (Gaussian, GROMACS, RDKit) to demonstrate readiness for AI benchmarking tasks.
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