Computational Chemistry Expert - PhD

About the role

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.

Responsibilities

• Design challenging computational problems to evaluate AI systems using real scientific software.
• Develop problems requiring strategic planning and execution of complex, multi-step workflows.
• Refine problems through iterative testing against state-of-the-art AI models to achieve target difficulty.
• Collaborate with AI research teams to ensure problems test reasoning and strategic thinking.
• Work independently to design and improve problem setups and solution validators using Python.
• Operate in a Linux/terminal environment with remote compute sandboxes.

Qualifications

• Graduate-level training in a relevant STEM field (MS, PhD, or equivalent research experience).
• Proven proficiency with scientific software libraries like PySCF.
• Strong Python skills.
• Ability to work independently and refine problem designs.
• Comfortable in a Linux/terminal environment.

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.