Computational Chemistry Expert (PhD)

micro1

WorldwideremotePosted 24 days ago

Skill Required

Computational-ChemistComputational-Chemistry-Data-ScientistComputational-Materials-ScientistComputational-Physics-Specialistrelated fieldR ProgramminganalyticalwrittenPythondesignandAIMachine LearningContract

Key highlights

PhD in chemistry, computational chemistry, or closely related field required (or equivalent industry/research experience)
Proficiency with industry-standard computational chemistry tools (Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, OpenBabel)
Contractor role with remote work flexibility
Python programming and scientific workflow experience required
Experience with AI/ML-assisted chemistry workflows is a preferred qualification
Role involves training next-generation AI systems through domain expertise in molecular simulations and cheminformatics

Role overview

This role applies computational chemistry expertise to train next-generation AI systems by designing workflows, evaluating simulations, and providing domain insights that shape how models learn and perform. The position bridges computational chemistry and AI development, requiring strong technical skills in molecular simulations and cheminformatics alongside excellent communication abilities.

Responsibilities

Design, evaluate, and critique advanced computational chemistry workflows to support AI benchmarking initiatives.
Provide expert-level insights on molecular simulations, electronic structure methods, and cheminformatics pipelines.
Assess and optimize simulation parameters and scientific software configurations for accuracy and reproducibility.
Analyze data from molecular dynamics, quantum chemistry, and drug discovery projects, providing actionable recommendations.
Leverage domain knowledge to guide the development and validation of chemistry-related AI models and tools.
Communicate complex scientific concepts clearly, both in writing and verbally, to technical and non-technical collaborators.
Document findings, methodologies, and best practices to ensure knowledge transfer across the customer's team.

Requirements

PhD in chemistry, computational chemistry, or closely related field, or equivalent industry/research experience.
Deep expertise with computational chemistry methods and simulation-heavy environments.
Proficiency with industry-standard tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel.
Strong scientific programming and analytical workflow experience, especially using Python.
Excellent quantitative, analytical, and scientific reasoning skills.
Outstanding written and verbal communication abilities, with the ability to clearly document and explain technical concepts.
Track record of rigorous scientific problem-solving in complex chemistry domains.

Nice to have

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