Computational Chemistry Expert (PhD)

Micro1 is seeking a highly skilled Computational Chemistry Expert to join our team in a fully remote capacity. In this role, you will apply your advanced scientific expertise to help train next-generation AI systems, shaping how models learn, reason, and perform through high-quality, real-world input.

Key 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 to provide actionable recommendations.
• Leverage domain knowledge to guide the development and validation of chemistry-related AI models and tools.

Requirements

• PhD in chemistry, computational chemistry, or a closely related field, or equivalent industry/research experience.
• Deep expertise with computational chemistry methods and simulation-heavy environments.
• Proficiency with industry-standard tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel.
• Strong scientific programming and analytical workflow experience, particularly using Python.
• Outstanding written and verbal communication abilities with a track record of rigorous scientific problem-solving.

What we offer

• The opportunity to work on cutting-edge AI development within a fully remote environment.
• Engagement in complex, high-impact scientific projects that bridge the gap between chemistry and machine learning.
• Collaboration with a team dedicated to innovation and technical excellence.