Scientific Computing Expert Chemistry Python

Role Overview: Scientific Computing Expert Chemistry Python

Keystone Recruitment is seeking a highly specialized Scientific Computing Expert with deep expertise in Chemistry and strong Python programming skills. This role contributes to an advanced AI evaluation initiative, focusing on designing computationally intensive scientific problems to rigorously test large language models' capabilities in generating precise, verifiable Python-based solutions.

You will be responsible for crafting complex, self-contained scientific challenges that require advanced numerical computation and producing clearly defined numerical ground-truth outputs.

Key Responsibilities

• Design computationally intensive Chemistry-based task prompts that require AI models to generate scientific Python code.
• Select specific chemistry subdomains such as quantum chemistry, thermodynamics, kinetics, computational materials science, or statistical mechanics.
• Develop detailed, self-contained problem statements including all required constants, parameters, boundary conditions, and assumptions.
• Ensure each problem requires meaningful computation such as numerical simulations, iterative solvers, nonlinear equation systems, large-scale data processing, or differential equation modeling.
• Define precise ground-truth numerical answers (up to 3 significant digits or 3 decimal places).
• Ensure diversity of problem types and avoid repetition across tasks.
• Validate that each problem is objectively verifiable and computationally rigorous.
• Create challenges designed to expose limitations in advanced AI scientific reasoning.

Required Qualifications

• PhD in Chemistry or closely related field (preferred). A Master’s degree with at least 2 years of computational or scientific research experience may be considered.
• Strong proficiency in Python for scientific computing.
• Hands-on experience with scientific libraries such as NumPy, SciPy, SymPy, Pandas, and Matplotlib.
• Deep understanding of numerical methods, algorithms, and computational complexity.
• Ability to design problems with precise and verifiable numerical outcomes.
• Strong analytical and structured problem-design skills.

Engagement Details

• This is a contractor engagement (no medical or paid leave).
• Minimum 20 hours per week (options: 20, 30, or 40 hrs/week).
• At least 4 hours per day with 4-hour PST overlap required.
• Duration: 5 weeks (expected start next week).
• Fully remote position.

Key skills/competency

• Scientific Computing
• Chemistry
• Python Programming
• Numerical Methods
• Computational Chemistry
• AI Evaluation
• Problem Design
• Data Processing
• Mathematical Modeling
• Algorithm Development