Computational Chemistry Expert - PhD

Mercor connects elite creative and technical talent with leading AI research labs. Headquartered in San Francisco, our investors include Benchmark, General Catalyst, Peter Thiel, Adam D'Angelo, Larry Summers, and Jack Dorsey.

About the role

We are seeking a Computational Chemistry & Electronic Structure Expert for a contract position. This remote role requires 15–20 hours per week at a rate of $70–$100/hour.

Responsibilities

• Design challenging computational problems in Computational Chemistry & Electronic Structure using PySCF for quantum chemistry calculations.
• Develop problems requiring strategic planning for AI to uncover hidden information through simulations and experiments.
• Test and refine problems against state-of-the-art AI models to achieve target difficulty.
• Collaborate with AI research teams to ensure problems align with real scientific workflows.
• Work independently to create problems that challenge AI reasoning beyond surface-level pattern matching.

Requirements

• Graduate-level training in a relevant STEM field (MS, PhD, or equivalent research experience).
• Proven proficiency with scientific software libraries through research publications or professional work.
• Strong Python skills for writing problem setups and solution validators.
• Ability to work independently and refine designs based on feedback.
• Comfortable in a Linux/terminal environment with remote compute sandboxes.

Qualifications

Preferred:

• Experience across multiple domains or tools.
• Familiarity with benchmark or evaluation design.
• Background in scientific teaching or exam/problem-set design.
• Experience with computational reproducibility and containerized environments.

Pay

$70–$100/hour

Schedule

15–20 hours/week