AI-Driven Computational Scientist I

Ames Lab; Ames (IA); On-site; USD 85,000 - 120,000; Full time

Job summary

Ames National Laboratory is seeking a Scientist I to lead computational efforts within an integrated discovery platform on the Ames campus. You will architect digital frameworks for graph neural networks, thermodynamic modeling, and multi-agent LLM systems to interpret data and guide experiments in collaboration with robotic labs.

The role requires expertise in coordination chemistry, solution thermodynamics, and Python-based scientific ML; familiarity with RDKit, OpenCV optional, and Linux HPC

Qualifications

• PhD or equivalent combination of education and experience.
• Strong programming in Python and ML frameworks.
• Experience with LLM-based agentic workflows and HPC environments.

Responsibilities

• Architect computational frameworks for discovery platforms.
• Interpret analytical data and predict extractant-metal selectivity.
• Collaborate with multi-institutional teams to translate science into workflows.

Skills

Python

Machine learning

LLM workflows

HPC environments

Education

PhD

Tools

RDKit

PyTorch Geometric

Job description

Ames National Laboratory is seeking a Scientist I to lead computational efforts within an integrated discovery platform on the Ames campus. You will architect digital frameworks for graph neural networks, thermodynamic modeling, and multi-agent LLM systems to interpret data and guide experiments in collaboration with robotic labs.

The role requires expertise in coordination chemistry, solution thermodynamics, and Python-based scientific ML; familiarity with RDKit, OpenCV optional, and Linux HPC