Top 102 Computational chemist Jobs

Computational Chemistry Expert - AI trainer
micro1 —Remote
- $40 - $60 an hour
- Contract
- Remote
- Doctor of Philosophy
- Software development
- Senior level
- Flexible schedule
Chemometrician - Analytical Chemist
Flotek Industries, Inc. —Austin, TX
- Full-time
- Computer Science
- Mid-level
- Analysis skills
- Health savings account
- Health insurance
Quick Apply
Continuum Multiphysics Modeling Research Positions for Materials and Processing at NASA Ames
NASA Ames Research Center —Mountain View, CA
- $75,000 - $140,000 a year
- Full-time
- Doctoral degree
- Math
- US work authorization
Quick Apply
Computational Chemist (Machine Learning) I / II
Aralez Bio —Berkeley, CA
- $165,000 - $180,000 a year
- Full-time
- Master's degree
- SQL
- Continuous improvement
- Health insurance
- Dental insurance
Quick Apply
Assistant Computational Chemist / Chemical Engineer – Catalysis
Argonne National Laboratory —Lemont, IL
- $94,486.00 - $147,398.94 a year
- Full-time
- Background check
- Doctor of Philosophy
- Mentoring
Research Scientist - Computational Chemistry
Monarch —Oakland, CA
- $150,000 - $185,000 a year
- Full-time
- 7 years
- Doctor of Philosophy
- Senior level
Quick Apply
Remote Computational Medicinal Chemist (AI-Enabled Small Molecule Design) – 215678
Decode Origin —Remote
- $80 - $150 an hour
- Part-time
- 3 years
- Analysis skills
- Doctor of Philosophy
Quick Apply
13d
Computational Medicinal Chemist
Novartis —San Diego, CA
- $126,000 - $257,400 a year
- Full-time
- 3 years
- Doctor of Philosophy
- Senior level
- Health insurance
- 401(k) matching
Senior Computational Chemist
Pfizer —La Jolla, CA
- $106,000 - $176,600 a year
- Online Application
- Hybrid work
- Computer Science
- SQL
- AWS
- Paid holidays
- Relocation assistance
Scientist, Computational Chemist & MLOps Engineer
Arrowhead Pharmaceuticals —Madison, WI
- $100,000 - $125,000 a year
- Computer Science
- Laboratory experience
- Master's degree
Scientist II/Senior Scientist, Computational Chemistry, Drug Discovery
Lila Sciences —San Francisco, CA
- $140,800 - $217,800 a year
- Doctor of Philosophy
- Senior level
- Python
Quick Apply
5d
Research Associate in Chemistry
University of Virginia —Charlottesville, VA
- $61,000 - $64,000 a year
- Online Application
- University
- Doctor of Philosophy
- Military encouraged
Scientist/Sr. Scientist, Computational Chemistry
General Proximity —San Francisco, CA
- Email
- 3 years
- Doctor of Philosophy
- Organizational skills
- Health insurance
- Dental insurance
Quick Apply
10d
Research Scientist – Applied Artificial Intelligence in Chemistry
Universal Display Corporation —Ewing, NJ
- $115,000 - $140,000 a year
- Computer Science
- Doctor of Philosophy
- Senior level
- Health savings account
- Employee stock purchase plan
Computational Chemistry Lead
Astellas —Cambridge, MA
- $119,000 - $170,000 a year
- 5 years
- Writing skills
- English
- Health insurance
- Dental insurance
Scientist II / Senior ML Scientist, Data-Efficient Learning for Drug Discovery
Lila Sciences —San Francisco, CA
- $228,000 - $358,000 a year
- Computer Science
- Doctor of Philosophy
- Senior level
Quick Apply
5d
ML Research Scientist (MLRS) - Generative AI
Achira —San Francisco, CA
- $164,638 - $259,000 a year
- Full-time
- Hybrid work
- Office
- Senior level
- Communication skills
Postdoctoral Scientist
Eli Lilly —San Diego, CA
- $58,000 - $123,200 a year
- Full-time
- Doctor of Philosophy
- US work authorization
- Senior level
- Health insurance
- Dental insurance
Scientist, Peptide Chemistry
CALICO —South San Francisco, CA
- $135,000 - $145,000 a year
- Analysis skills
- Doctor of Philosophy
- Team management
CADD Scientist / Senior CADD Scientist
Chemify Ltd —San Diego, CA
- 5 years
- Doctor of Philosophy
- Travel
Quick Apply

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Computational Chemistry Expert - AI trainer

micro1 -
Remote

Apply Now

Job Details

Contract
$40 - $60 an hour

Benefits

Flexible schedule

Qualifications

Computational research
Teamwork
Simulation modeling (chemistry)
Computational modeling
Live event audio projects
Attention to detail
Simulation tools
Python
Time management

Full Job Description

Job Title

Computational Chemistry Expert - AI Trainer

Job Type

Contractor

Compensation Structure

Hourly contract position. Compensation is paid based on approved hours worked and project time.

Location

Remote

Job Summary

We are looking for experienced Computational Chemistry Experts to contribute to AI training and evaluation initiatives by applying advanced expertise in computational chemistry, molecular modeling, and scientific computing. In this role, you will help train next-generation AI systems by evaluating complex chemistry workflows, analyzing simulation results, and providing high-quality scientific insights.

This is an hourly-paid contract opportunity, not a traditional research position. Contributors will work on project-based AI training and evaluation tasks designed to improve how AI systems understand computational chemistry, molecular simulations, cheminformatics, and scientific reasoning.

No prior AI experience is required. What matters most is your expertise in computational chemistry, quantitative analysis, and scientific problem-solving.

Key Responsibilities

Design, evaluate, and refine computational chemistry workflows to support AI training, benchmarking, and evaluation projects.
Review and assess molecular simulations, electronic structure calculations, and cheminformatics pipelines for scientific accuracy.
Analyze results from molecular dynamics, quantum chemistry, drug discovery, and related computational research projects.
Evaluate AI-generated scientific outputs for correctness, reproducibility, and technical validity.
Optimize simulation parameters, computational workflows, and scientific software configurations to improve accuracy and reliability.
Provide expert guidance on computational chemistry methodologies and best practices.
Clearly document methodologies, findings, and technical recommendations to support AI model development.
Collaborate with multidisciplinary teams to improve AI reasoning across chemistry and scientific research domains.

Required Skills and Qualifications

PhD in Chemistry, Computational Chemistry, or a closely related discipline, or equivalent research or industry experience.
Strong expertise in computational chemistry methods, molecular modeling, and simulation-based research.
Proficiency with industry-standard computational chemistry tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, OpenBabel, or similar platforms.
Strong programming and scientific computing experience, particularly with Python.
Excellent analytical, quantitative, and scientific reasoning skills.
Experience working with molecular simulations, quantum chemistry, cheminformatics, or computational drug discovery.
Outstanding written and verbal communication skills with the ability to explain complex scientific concepts clearly.
Ability to work independently in a remote, collaborative environment.

Preferred Qualifications

Experience with AI, machine learning, scientific benchmarking, or AI-assisted chemistry workflows.
Peer-reviewed publications, patents, or contributions to open-source scientific software.
Background in drug discovery, medicinal chemistry, spectroscopy, reaction prediction, retrosynthesis, or molecular design.
Experience with high-performance computing (HPC) environments and large-scale scientific workflows.
Familiarity with version control systems and modern scientific software development practices.

Additional Information

This opportunity is ideal for computational chemists who enjoy solving complex scientific problems, developing advanced computational workflows, and applying their expertise to emerging AI technologies. Your contributions will directly improve how next-generation AI systems reason about molecular simulations, computational chemistry, scientific modeling, and chemical data analysis.

Job Type: Contract

Pay: $40.00 - $60.00 per hour

Benefits:

Flexible schedule

Work Location: Remote

Apply Now

Refine Your Search

computational chemist jobs

Computational Chemistry Expert - AI trainer

Chemometrician - Analytical Chemist

Continuum Multiphysics Modeling Research Positions for Materials and Processing at NASA Ames

Computational Chemist (Machine Learning) I / II

Assistant Computational Chemist / Chemical Engineer – Catalysis

Research Scientist - Computational Chemistry

Remote Computational Medicinal Chemist (AI-Enabled Small Molecule Design) – 215678

Computational Medicinal Chemist

Senior Computational Chemist

Scientist, Computational Chemist & MLOps Engineer

Scientist II/Senior Scientist, Computational Chemistry, Drug Discovery

Research Associate in Chemistry

Scientist/Sr. Scientist, Computational Chemistry

Research Scientist – Applied Artificial Intelligence in Chemistry

Computational Chemistry Lead

Scientist II / Senior ML Scientist, Data-Efficient Learning for Drug Discovery

ML Research Scientist (MLRS) - Generative AI

Postdoctoral Scientist

Scientist, Peptide Chemistry

CADD Scientist / Senior CADD Scientist

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