Seeking accomplished chemistry researchers to review scientific literature, create advanced chemistry tasks, and evaluate frontier AI models across organic synthesis, catalysis, computational chemistry, reaction mechanisms, spectroscopy, and related research disciplines.
Computational Chemistry Expert
Remote (Global)
$20 – $60/hr
May 26, 2026
Job description
As a Computational Chemistry Expert, you will apply your expertise in molecular simulations, quantum chemistry, and cheminformatics to help train next-generation AI systems.
This role focuses on evaluating scientific workflows, benchmarking AI-generated chemistry outputs, and contributing expert reasoning across advanced computational chemistry scenarios.
Your work will directly support AI systems operating in:
- Molecular simulations
- Quantum chemistry
- Drug discovery
- Scientific programming
- Computational modeling
- Cheminformatics
Key Responsibilities
Design, evaluate, and critique advanced computational chemistry workflows
Assess AI-generated outputs for:
- Scientific accuracy
- Reproducibility
- Workflow quality
- Simulation validity
Provide expert insights involving:
- Molecular dynamics
- Electronic structure methods
- Quantum chemistry
- Cheminformatics pipelines
Analyze and optimize:
- Simulation parameters
- Scientific software configurations
- Modeling workflows
Review data from:
- Drug discovery projects
- Molecular simulations
- Quantum chemistry analyses
- Scientific computing workflows
Contribute domain expertise toward:
- AI model validation
- Chemistry-related AI systems
- Scientific benchmarking
Document:
- Findings
- Methodologies
- Best practices
- Technical recommendations
Communicate complex scientific concepts clearly to technical and non-technical collaborators
Required Qualifications
- PhD in:
- Chemistry
- Computational Chemistry
- Related scientific disciplines
or equivalent industry/research experience.
Strong expertise involving:
- Computational chemistry
- Molecular simulations
- Scientific computing
- Simulation-heavy workflows
Proficiency using:
- Python
- Scientific programming tools
Experience with platforms and tools such as:
- Gaussian
- ORCA
- Psi4
- NWChem
- GROMACS
- LAMMPS
- AMBER
- RDKit
- OpenBabel
Deep understanding of:
- Molecular dynamics
- Quantum chemistry
- Cheminformatics
- Simulation parameter optimization
Strong:
- Scientific reasoning
- Analytical thinking
- Problem-solving abilities
Excellent written and verbal communication skills
Ability to clearly explain technical and scientific concepts
Preferred Qualifications
Experience involving:
- AI/ML-assisted chemistry workflows
- Scientific AI benchmarking
- AI model evaluation
Background in:
- Drug discovery
- Spectroscopy analysis
- Reaction prediction
- Retrosynthesis
Peer-reviewed publications or open-source scientific software contributions
Work Structure
- Fully remote contractor role
- Flexible remote collaboration
- AI training and scientific evaluation focused work
About micro1
micro1 helps AI labs and enterprises build advanced AI systems through expert-driven training data, evaluations, and reinforcement learning environments.
Contributors help improve how AI systems reason about chemistry, scientific research, and computational modeling.
Apply now
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Job Title: Computational Chemistry Expert (PhD) Job Type: Contractor Location: Remote Job Summary: In this role, you'll apply your expertise to help train next-generation AI systems.
Role Title: Chemistry Expert Role Type: Contractor Location: Remote micro1 is engaging Chemistry Experts to contribute their advanced domain knowledge to a customer's innovative project. In this role, you'll apply your expertise to help train next-generation AI systems.
Chemistry Expert (Contract) Labelbox • Remote (United States preferred) Shape the data that powers frontier AI Quick facts - Engagement - Hourly, at‑will contractor- Schedule - Fully remote & asynchronous (min.