{"id":3394083,"url":"https://alion.io/job/kake-chemist-with-python-proficiency-ai-trainer","title":"Chemist with Python Proficiency - AI 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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.\nDesigned 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.\nKey Responsibilities\nIdentify 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.\nDevelop full Python solutions for each problem, providing all necessary input files, molecular geometries, and crystal structure definitions as required.\nEstablish the correct numerical output and define how close the AI model needs to get, using tolerance values appropriate to the chemical context.\nRun 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%.\nTune molecular geometries, basis sets, and convergence thresholds iteratively, building an understanding of how the model navigates complex simulation environments.\nHand off completed tasks to a senior reviewer in your subfield and refine based on their feedback before final submission.\nCore Requirements\nAcademic background in Chemistry or a closely related field.\nAt least 2 years of hands-on experience in chemistry research, applied work, or teaching.\nSolid Python skills, applied to writing and validating computational solutions.\nCapacity to build problems that cannot be solved without specialized computational chemistry software.\nExcellent written and verbal communication skills in English.\nAbility to work independently in a remote, fast-paced environment.\nNice-to-Have\nWorking 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.\nPrior exposure to how frontier AI models approach complex simulation tasks.\nKnowledge spanning more than one chemistry domain, such as molecular dynamics, quantum chemistry, or molecular docking.\nFamiliarity with containerized or sandboxed Linux execution environments.\n Please Note: Due to the high volume of applications, only shortlisted candidates will be 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