Scientific Computing Expert - Chemistry and Python

Role Overview

We are seeking a highly specialized Scientific Computing Expert - Chemistry and Python with deep expertise in Chemistry and strong Python programming skills to contribute to an advanced AI evaluation initiative. This project focuses on designing computationally intensive scientific problems that rigorously test the capabilities of large language models in generating precise, verifiable Python-based solutions. You will craft complex, self-contained scientific challenges that require advanced numerical computation and produce 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
• 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)
• 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

• 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

Key skills/competency

• Scientific Computing
• Chemistry
• Python Programming
• Numerical Methods
• AI Evaluation
• Computational Chemistry
• Large Language Models
• Data Processing
• Algorithm Design
• Problem Solving