Computational Chemistry Specialist
About the Role
A high-impact AI and scientific computing initiative focused on advancing chemistry-related reasoning systems through expert-generated insights, evaluations, and technical workflows. The opportunity involves applying computational chemistry expertise to improve the quality and reliability of AI-assisted scientific solutions.
This opportunity is ideal for individuals who have strong experience in molecular modeling, simulation environments, electronic structure methods, and scientific programming. Candidates should be comfortable analyzing complex chemistry problems, validating computational approaches, and communicating technical findings clearly.
The work involves designing, reviewing, and improving computational chemistry workflows across molecular simulations, quantum chemistry, and cheminformatics applications, where scientific accuracy, reproducibility, and analytical rigor are critical.
What You'll Do
- Design and evaluate computational chemistry workflows for AI benchmarking and scientific model improvement
- Analyze molecular simulation, quantum chemistry, and cheminformatics processes for accuracy and reliability
- Configure and optimize scientific software environments and computational pipelines
- Review molecular dynamics and electronic structure calculations to identify improvements
- Apply domain expertise to support validation of chemistry-focused AI systems and tools
- Develop analytical recommendations based on computational results and scientific data
- Document methodologies, findings, and technical best practices
- Communicate complex computational chemistry concepts through written and verbal explanations
Requirements
- Advanced degree in chemistry, computational chemistry, chemical engineering, or a related scientific field, or equivalent research experience
- Strong expertise in computational chemistry methods, molecular simulations, and electronic structure calculations
- Proficiency with Python for scientific programming and quantitative analysis
- Experience with computational chemistry tools such as Gaussian, GROMACS, LAMMPS, AMBER, ORCA, Psi4, NWChem, RDKit, or OpenBabel
- Knowledge of cheminformatics workflows and molecular data analysis
- Ability to evaluate scientific software configurations and simulation parameters
- Strong analytical reasoning and problem-solving skills in complex technical environments
- Clear written and verbal communication skills for documenting and explaining scientific concepts
- Ability to work effectively in a remote, structured project environment
- Experience with AI/ML-assisted chemistry workflows, scientific benchmarking, drug discovery applications, publications, patents, or open-source scientific software contributions preferred