Posted 7 Jul 2026
Computational Chemistry Expert (PhD)
In this role, you'll apply your expertise to help train next-generation AI systems.
Hiring companyMicro1
About the role
Your work will shape how models learn, reason, and perform through high-quality, real-world input.
Responsibilities
- 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.
- Communicate complex scientific concepts clearly, both in writing and verbally, to technical and non-technical collaborators.
- Document findings, methodologies, and best practices to ensure knowledge transfer across the customer’s team.
Required skills
- PhD in chemistry, computational chemistry, or closely related field, or equivalent industry/research experience.
- Deep expertise with computational chemistry methods and simulation-heavy environments is desirable.
- Proficiency with industry-standard tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel would be ideal.
- Strong scientific programming and analytical workflow experience, especially using Python.
- Excellent quantitative, analytical, and scientific reasoning skills.
- Outstanding written and verbal communication abilities, with the ability to clearly document and explain technical concepts.
- Track record of rigorous scientific problem-solving in complex chemistry domains.
Preferred skills
- Experience with AI/ML-assisted chemistry workflows or benchmarking.
- Peer-reviewed publications, patents, or contributions to open-source scientific software.
- Background in drug discovery, spectroscopy analysis, or reaction prediction/retrosynthesis.
Eligibility
Work arrangement: Fully remote
Compensation details
$40–$60 per hour.
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