Computational Chemistry Benchmark Designer (PhD)

Obsidian; New York (NY); On-site; USD 120,000 - 190,000; Full time

Job summary

Obsidian seeks a Computational Chemistry & Electronic Structure Expert to design graduate-level problems using real scientific workflows. You will craft challenging scenarios that require running simulations with PySCF and related tools to test AI systems.

Applicants should have MS or PhD level, strong Python skills, and proven experience with quantum chemistry libraries. You will publish benchmarks and contribute to scalable problem design for evaluation.

Qualifications

• Graduate-level training in a STEM field (MS/PhD preferred).
• Proven proficiency with at least one listed scientific software library (e.g., PySCF).
• Strong Python skills for problem setups, oracle functions, and validators.
• Ability to design original problems and refine designs from feedback.

Responsibilities

• Design problems requiring skilled use of specialized scientific software.
• Create complex, multi-step workflows and tests against AI models.
• Iterate problem designs based on feedback and model performance.

Skills

Python

PySCF

Education

MS or PhD in a relevant STEM field

Tools

PySCF package

Job description

Obsidian seeks a Computational Chemistry & Electronic Structure Expert to design graduate-level problems using real scientific workflows. You will craft challenging scenarios that require running simulations with PySCF and related tools to test AI systems.

Applicants should have MS or PhD level, strong Python skills, and proven experience with quantum chemistry libraries. You will publish benchmarks and contribute to scalable problem design for evaluation.