Computational Chemistry - Remote

YO AI Labs; New York (NY); Remote; USD 83,000 - 165,000; Part time

Job summary

YO AI Labs seeks a STEM Expert — Chemistry & Computational Chemistry (PhD) to support AI training and model evaluation in a remote, worldwide setting. The role emphasizes scientific reasoning, chemical analysis, and expression of complex results.

The ideal candidate holds a PhD in Chemistry or a closely related field, has deep domain expertise, and is proficient in Python and key computational chemistry tools. Prior AI experience is not required but a strong communication skill set is essential.

Qualifications

• PhD in Chemistry, Computational Chemistry, Chemical Biology, Materials Science, or a related field.
• Hands-on laboratory or computational research experience.
• Deep expertise in at least one relevant chemistry domain.
• Strong Python or specialized scientific software skills.

Responsibilities

• Design and evaluate chemistry problems and workflows.
• Analyze reaction mechanisms, spectroscopy, and simulation data.
• Optimize experimental protocols and computational methods.
• Support chemistry-related AI model testing and benchmarking.
• Document scientific findings and provide expert feedback.

Skills

Organic Chemistry

Computational Chemistry

Reaction Mechanisms

Spectroscopy

Python Programming

Gaussian/ORCA/Psi4

Quantitative Analysis

Technical Documentation

Education

PhD in Chemistry

Tools

Gaussian

ORCA

Psi4

GROMACS

LAMMPS

RDKit

Job description

STEM Expert – Chemistry & Computational Chemistry (PhD)

Role Type: Contractor
Location: Remote – Worldwide

Job Summary

We are seeking chemistry experts to support an AI training project focused on scientific reasoning, chemical analysis, computational chemistry, and model evaluation. Prior AI experience is not required.

Required Skills

• Organic, Inorganic, Physical, or Analytical Chemistry
• Computational Chemistry and Molecular Dynamics
• Reaction Mechanisms and Synthesis Planning
• Spectroscopy and Electronic Structure Methods
• Python and Scientific Programming
• Gaussian, ORCA, Psi4, GROMACS, LAMMPS, or RDKit
• Quantitative Analysis and Scientific Reasoning
• Technical Documentation and Communication

Responsibilities

• Design and evaluate chemistry problems and workflows.
• Analyze reaction mechanisms, spectroscopy, and simulation data.
• Optimize experimental protocols and computational methods.
• Support chemistry-related AI model testing and benchmarking.
• Document scientific findings and provide expert feedback.

Qualifications

• PhD in Chemistry, Computational Chemistry, Chemical Biology, Materials Science, or a related field.
• Hands-on laboratory or computational research experience.
• Deep expertise in at least one relevant chemistry domain.
• Strong Python or specialized scientific software skills.
• Excellent analytical, problem-solving, and communication skills.

Preferred Qualifications

• Postdoctoral, academic, or research scientist experience.
• Peer-reviewed publications or scientific software contributions.
• Experience with AI/ML-assisted chemistry workflows.
• Background in drug discovery, reaction prediction, or retrosynthesis.