Remote Computational Materials Scientist (Contract)

YO AI Labs; Illinois; Remote; USD 55,000 - 110,000; Full time

Job summary

YO AI Labs is seeking a Materials Science Expert to support an AI training project involving computational materials science, materials modeling, scientific simulation, and Python. You will solve, validate, and review materials-engineering tasks and create reproducible, programmatic solutions.

No prior AI experience is required. The role focuses on building material structures, running simulations, and applying Python automation to analyze properties, validate results, and compare with

Qualifications

• MS/PhD in Materials Science, Metallurgy, or related field; or Mechanical/Chemical Engineering with strong materials specialization.
• Experience in computational materials modeling, simulation, characterization, or materials R&D.
• Strong Python and programmatic engineering-tool experience.
• Ability to explain modeling assumptions, validate results, and distinguish computational errors from physical behavior.

Responsibilities

• Solve and validate computational materials science problems.
• Build material structures, compositions, and simulation inputs.
• Run and analyze atomistic, electronic, molecular-dynamics, continuum, or electrochemical simulations.
• Use Python to automate simulations, parameter sweeps, and data analysis.
• Analyze mechanical, thermal, electrical, chemical, and structural properties.
• Diagnose convergence, numerical, modeling, and physical-assumption issues.
• Compare results with experiments, literature, and expected physical trends.
• Review AI-generated solutions and develop reliable reference solutions.

Skills

Materials Science & Engineering

Computational Materials Modeling

Materials Simulation & Analysis

Python

Scientific Computing

Structure–Property Relationships

Numerical Validation & Troubleshooting

Technical Problem-Solving

Education

MS/PhD in Materials Science, Metallurgy, or related field; or Mechanical/Chemical Engineering with strong materials specialization

Tools

LAMMPS

ASE

pymatgen

Quantum ESPRESSO

FEniCSx

CalculiX

Elmer

PyBaMM

NumPy

SciPy

pandas

Matplotlib

Jupyter

Job description

YO AI Labs is seeking a Materials Science Expert to support an AI training project involving computational materials science, materials modeling, scientific simulation, and Python. You will solve, validate, and review materials-engineering tasks and create reproducible, programmatic solutions.

No prior AI experience is required. The role focuses on building material structures, running simulations, and applying Python automation to analyze properties, validate results, and compare with