Materials Science Expert - Remote

YO AI Labs; Boston (MA); Remote; USD 83,000 - 165,000; Part time

Job summary

YO AI Labs seeks a Materials Science Expert to support an AI training project involving computational materials science, materials modeling, and scientific simulation. You will create reproducible, programmatic solutions in Python for tasks across atomistic to continuum scales.

The role emphasizes solving—validating modeling approaches, reviewing AI-generated results, and ensuring alignment with experimental trends, literature, and physical principles.

Qualifications

• MS/PhD in Materials Science, Metallurgy, or related field 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

Tools

LAMMPS

ASE

pymatgen

Quantum ESPRESSO

FEniCSx

CalculiX

Elmer

PyBaMM

NumPy

SciPy

pandas

Matplotlib

Jupyter

Job description

Materials Science Expert

Role Type: Contractor
Location: Global, Fully Remote
Schedule: ~15 hours/week, flexible

About the Role

We're seeking a Materials Science Expert to support an AI training project involving computational materials science, materials modeling, scientific simulation, and Python. You'll solve, validate, and review materials-engineering tasks and create reproducible, programmatic solutions. No prior AI experience is required.

Key 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.

Required Skills

• Materials Science & Engineering
• Computational Materials Modeling
• Materials Simulation & Analysis
• Python
• Scientific Computing
• Structure-property Relationships
• Numerical Validation & Troubleshooting
• Technical Problem-Solving

Tools

Experience with tools such as LAMMPS, ASE, pymatgen, Quantum ESPRESSO, FEniCSx, CalculiX, Elmer, PyBaMM, or equivalent CLI/API-based software. Familiarity with NumPy, SciPy, pandas, Matplotlib, or Jupyter is beneficial.

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.