Computational Chemist for AI Training

SaidGig; New York (NY); Remote; USD 55,000 - 83,000; Full time

Job summary

SaidGig seeks a remote contract computational chemistry specialist to help train and evaluate AI systems using rigorous real-world scientific input. The role centers on designing workflows, benchmarking, validation, and clear scientific communication.

You will guide molecular simulations, electronic structure methods, and cheminformatics pipelines, while documenting methods and best practices for knowledge transfer within the team.

Qualifications

• PhD in chemistry, computational chemistry, or a closely related field, or equivalent industry or research experience.
• Deep expertise in computational chemistry methods and simulation-intensive environments.
• Strong scientific programming and analytical workflow experience, particularly with Python.
• Experience with Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel is preferred.
• Excellent quantitative analysis, analytical reasoning, and scientific problem-solving skills.
• Strong written and verbal communication skills, including the ability to document and explain technical concepts clearly.
• A record of rigorous problem-solving in complex chemistry domains.

Responsibilities

• Design, evaluate, and critique advanced computational chemistry workflows for AI benchmarking initiatives.
• Provide expert guidance on molecular simulations, electronic structure methods, and cheminformatics pipelines.
• Assess and optimize simulation parameters and scientific software configurations to support accuracy and reproducibility.
• Analyze molecular dynamics, quantum chemistry, and drug discovery data, then provide actionable recommendations.
• Help guide the development and validation of chemistry-focused AI models and tools.
• Explain complex scientific concepts clearly to technical and non-technical collaborators, in writing and verbally.
• Document findings, methodologies, and best practices to support knowledge transfer across the team.

Skills

Computational chemistry expertise

Python programming

Analytical workflow

Scientific communication

Education

PhD in chemistry / related field

Tools

Gaussian

ORCA

Psi4

NWChem

GROMACS

LAMMPS

AMBER

RDKit

OpenBabel

Job description

Apply advanced computational chemistry expertise to help train and evaluate next-generation AI systems using rigorous, real-world scientific input.

Role Overview

This remote contract role focuses on improving chemistry-related AI models and tools through expert analysis, workflow design, benchmarking, validation, and clear scientific communication.

Key Responsibilities

• Design, evaluate, and critique advanced computational chemistry workflows for AI benchmarking initiatives.
• Provide expert guidance on molecular simulations, electronic structure methods, and cheminformatics pipelines.
• Assess and optimize simulation parameters and scientific software configurations to support accuracy and reproducibility.
• Analyze molecular dynamics, quantum chemistry, and drug discovery data, then provide actionable recommendations.
• Help guide the development and validation of chemistry-focused AI models and tools.
• Explain complex scientific concepts clearly to technical and non-technical collaborators, in writing and verbally.
• Document findings, methodologies, and best practices to support knowledge transfer across the team.

Qualifications

• PhD in chemistry, computational chemistry, or a closely related field, or equivalent industry or research experience.
• Deep expertise in computational chemistry methods and simulation-intensive environments.
• Strong scientific programming and analytical workflow experience, particularly with Python.
• Experience with tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel is preferred.
• Excellent quantitative analysis, analytical reasoning, and scientific problem-solving skills.
• Strong written and verbal communication skills, including the ability to document and explain technical concepts clearly.
• A record of rigorous problem-solving in complex chemistry domains.

Preferred Qualifications

• Experience with AI or ML-assisted chemistry workflows or benchmarking.
• Peer-reviewed publications, patents, or contributions to open-source scientific software.
• Experience in drug discovery, spectroscopy analysis, reaction prediction, or retrosynthesis.

Work Terms

• Remote contract engagement.

Compensation

• $40 to $60 per hour.