Freelance Chemistry & Python Expert for AI Model Training

About the role

We are looking for a freelance Chemistry and Python expert to design and implement computational chemistry challenges for a cutting‑edge AI model. The work is project‑based, remote, and focuses on creating verifiable problems that require specialized simulation tools.

Key responsibilities

• Choose a core computational chemistry package (e.g., GROMACS, PySCF, ORCA) and design a problem that depends on its specific force fields, integrators, or electronic‑structure methods.
• Write a reference Python solution, provide all necessary input files and molecular or crystal structures.
• Define the numerical answer and acceptable tolerance for the AI model.
• Run batch tests in sealed Linux containers, calibrate difficulty, and aim for a 10‑30% success rate.
• Iterate on geometry, basis sets, and convergence criteria to fine‑tune the task.
• Submit the finalized task for senior reviewer approval.

Required profile

• Degree in Chemistry or a related discipline.
• At least 2 years of research, applied, or teaching experience.
• Proficient in Python for writing reference implementations.
• Fluent written English (C1 level or higher).
• Experience with, or strong willingness to learn, at least one scriptable computational chemistry package.

Required skills

• Python programming
• GROMACS, LAMMPS, PySCF, ORCA, xtb, CREST, Quantum ESPRESSO, phonopy, pymatgen, AutoDock Vina, GNINA (any one)
• Linux container environments
• Computational chemistry problem design

What we offer

• Project‑based freelance contract with flexible hours.
• Opportunity to work with frontier AI models in a scientific context.
• Fully remote collaboration.