Computational Chemistry Expert (PhD)

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. Your work will shape how models learn, reason, and perform through high-quality, real-world input.

Key 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.

Required Skills and Qualifications:

• PhD in chemistry, computational chemistry, or closely related field, or equivalent industry/research experience.

• Deep expertise with computational chemistry methods and simulation-heavy environments is desirable.

• Proficiency with industry-standard tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel would be ideal.

• 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.

Preferred Qualifications:

• 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.