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Chemist with Python Proficiency - AI Trainer

15 hours, 53 minutes ago
United States
Contract
Junior
AI (Artificial Intelligence)
Artificial Intelligence and Machine Learning
Linux Python
Apply Now
kake

kake

Kake offers premier teams of software engineers for leading brands. Curated by people, supported by AI, and powered by positivity, our high-performing engineers seamlessly join your team to scale with your needs.

Internet Software & Services
1-10
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Description

  • Identify appropriate computational chemistry software and design problems that depend on its core capabilities.
  • Develop complete Python solutions, including required input files, molecular geometries, and crystal structure definitions.
  • Define expected numerical outputs and set context-appropriate tolerance thresholds for model evaluation.
  • Run tasks against the AI model across multiple attempts and analyze success and failure patterns.
  • Iteratively adjust problem difficulty by tuning geometries, basis sets, and convergence thresholds.
  • Prepare completed tasks for senior review and revise them based on feedback before final submission.

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.
  • Strong Python skills for writing and validating computational solutions.
  • Ability to create problems that require specialized computational chemistry software.
  • Excellent written and verbal communication skills in English.
  • Ability to work independently in a remote, fast-paced environment.
  • Working knowledge of tools such as GROMACS, LAMMPS, PySCF, ORCA, xtb, CREST, Quantum ESPRESSO, phonopy, pymatgen, AutoDock Vina, or GNINA, or the ability to learn them quickly.
  • Prior exposure to how frontier AI models handle complex simulation tasks.
  • Knowledge across multiple chemistry domains, such as molecular dynamics, quantum chemistry, or molecular docking.
  • Familiarity with containerized or sandboxed Linux execution environments.

Interested in this position?

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