Remote Computational Chemistry Problem Designer

mercor; Germany (OH); Remote; USD 96,000 - 138,000; Part time

Job summary

Mercor is seeking a Computational Chemistry & Electronic Structure Expert to design and implement challenging AI-ready problems using PySCF for quantum chemistry calculations, fully remote with flexible 15-20 hours per week.

Candidates should hold MS or PhD in a STEM field, proven experience with scientific software, strong Python, and the ability to work independently in Linux environments; prior experience with reproducible workflows and containerized setups preferred.

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.

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.

Skills

Python

Independent work

Linux/terminal

Education

MS/PhD in a relevant STEM field

Tools

PySCF

Scientific software libraries

Job description

Mercor is seeking a Computational Chemistry & Electronic Structure Expert to design and implement challenging AI-ready problems using PySCF for quantum chemistry calculations, fully remote with flexible 15-20 hours per week.

Candidates should hold MS or PhD in a STEM field, proven experience with scientific software, strong Python, and the ability to work independently in Linux environments; prior experience with reproducible workflows and containerized setups preferred.