Computational Chemist for AI Model Training

As a Computational Chemistry Expert, you will leverage your advanced knowledge to train next-generation AI systems, influencing how models learn and perform through high-quality, real-world data input. This role is pivotal in shaping AI benchmarking initiatives and enhancing the capabilities of chemistry-related AI models and tools.

• 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.

• PhD in chemistry, computational chemistry, or a 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 is 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.

• 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.

Contract position with remote work flexibility.

Hourly rate ranging from $40 to $60.

Open to candidates with the required qualifications and experience.