Computational Chemistry Benchmark Designer

Mercor; New York (NY); Hybrid; USD 66,125,000 - 77,146,000; Full time

Job summary

Mercor is seeking a Computational Chemistry & Electronic Structure Expert to design graduate-level benchmark problems. You will craft research-grade workflows using specialized software, validate problems against AI models, and refine tasks until the difficulty matches the target.

The role emphasizes strategic problem design over mere computation and requires hands-on coding with scientific libraries. You will work in a collaborative, campus-like setting with access to Linux environments and

Qualifications

• Graduate-level training in a relevant STEM field (MS, PhD, or equivalent research experience).
• Proven proficiency with at least one scientific software library, shown through publications, open-source contributions, or professional work.
• Strong Python skills for problem setups, oracle functions, and solution validators.
• Ability to work independently and refine problem designs based on feedback.
• Comfortable working in a Linux/terminal environment with remote compute sandboxes.
• Available for at least 15–20 hours per week.

Responsibilities

• Create problems requiring skilled use of specialized scientific software.
• Design problems around excited-state analysis, orbital diagnostics, method selection, and artifact interpretation.
• Test problems against state-of-the-art AI models and refine until the target difficulty is reached.
• Develop problems where reasoning and strategy matter more than raw computation.
• Collaborate with domain experts to ensure realism and educational value.

Skills

Python

Linux terminal

Problem design

Independent work

Education

MS/PhD in STEM

Tools

PySCF

Other scientific software

Job description

Mercor is seeking a Computational Chemistry & Electronic Structure Expert to design graduate-level benchmark problems. You will craft research-grade workflows using specialized software, validate problems against AI models, and refine tasks until the difficulty matches the target.

The role emphasizes strategic problem design over mere computation and requires hands-on coding with scientific libraries. You will work in a collaborative, campus-like setting with access to Linux environments and