Computational Chemistry Expert - PhD

About the job

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 .

Position: Computational Chemistry & Electronic Structure Expert

Type: Contract

Compensation: $70–$100/hour

Location: Remote

Commitment: 15–20 hours/week

Role 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.

Qualifications

Must-Have

• 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.

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.

Application Process (Takes 20–30 mins to complete)

• Upload resume
• AI interview based on your resume
• Submit form

Resources & Support

• For details about the interview process and platform information, please check:
• For any help or support, reach out to: [email protected]

PS: Our team reviews applications daily. Please complete your AI interview and application steps to be considered for this opportunity.