Chemist with Python - AI Trainer - Remote

We're building a talent pool of Chemistry professionals with Python proficiency to contribute to project-based AI development initiatives, focused on evaluating and enhancing frontier AI models. Designed for chemistry specialists who enjoy deep technical problem-solving, this pipeline role is for those looking to apply their computational expertise to evaluate and push the boundaries of frontier AI models, relying on domain-specific tools such as GROMACS, PySCF, ORCA, Quantum ESPRESSO, or AutoDock Vina, with verifiable, code-graded answers run inside isolated Linux environments. Key Responsibilities Identify an appropriate computational chemistry package and build problems whose solution genuinely hinges on that tool's core capabilities, whether force fields, integrators, electronic-structure methods, basis sets, or pseudopotential workflows. Develop full Python solutions for each problem, providing all necessary input files, molecular geometries, and crystal structure definitions as required. Establish the correct numerical output and define how close the AI model needs to get, using tolerance values appropriate to the chemical context. Run the problem against the AI model across multiple parallel attempts, analyzing where it succeeds or falls short, and adjusting difficulty until the pass rate falls between 10% and 30%. Tune molecular geometries, basis sets, and convergence thresholds iteratively, building an understanding of how the model navigates complex simulation environments. Hand off completed tasks to a senior reviewer in your subfield and refine based on their feedback before final submission. Core Requirements Academic background in Chemistry or a closely related field. At least 2 years of hands-on experience in chemistry research, applied work, or teaching. Solid Python skills, applied to writing and validating computational solutions. Capacity to build problems that cannot be solved without specialized computational chemistry software. Excellent written and verbal communication skills in English. Ability to work independently in a remote, fast-paced environment. Nice-to-Have Working knowledge of one or more domain-specific computational chemistry tools, including but not limited to GROMACS, LAMMPS, PySCF, ORCA, xtb, CREST, Quantum ESPRESSO, phonopy, pymatgen, AutoDock Vina, or GNINA, or a demonstrated ability to get up to speed independently. Prior exposure to how frontier AI models approach complex simulation tasks. Knowledge spanning more than one chemistry domain, such as molecular dynamics, quantum chemistry, or molecular docking. Familiarity with containerized or sandboxed Linux execution environments. The icing on the Kake: 💵 Competitive Pay in USD – Work globally, get paid globally. 🏡 Fully Remote – Simply put, we trust you. 🌱 Better Me Fund – We invest in your personal growth and passions. ❤️ Compassion is Badass – Join a community that invests in social good. Please Note: Due to the high volume of applications, only shortlisted candidates will be contacted.

Identify computational chemistry packages and build problems that leverage their core capabilities. Develop Python solutions and analyze AI model performance against these problems.

Candidates should have an academic background in Chemistry or a related field, with at least 2 years of relevant experience. Solid Python skills and the ability to work independently in a remote environment are essential.

• Competitive Pay • Fully Remote • Personal Growth Investment • Community Engagement

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• Chemistry
• Python
• Computational Chemistry
• GROMACS
• PySCF
• ORCA
• Quantum ESPRESSO
• AutoDock Vina
• Molecular Dynamics
• Quantum Chemistry
• Molecular Docking
• Linux
• AI Models
• Technical Problem-Solving
• Communication

• Science & Research
• Technology
• Education

Minimum education

Bachelor’s degree

Minimum experience

2+ years

Posting language

English

Working hours

40 hours per week

Seniority

Mid-Senior level