Lead, AI-Driven Computational Chemistry

Iowa State University; Ames (IA); On-site; USD 70,000 - 95,000; Full time

Job summary

Ames National Laboratory is seeking an Ames National Laboratory Scientist I to act as the computational lead within an integrated discovery platform.

You will architect digital frameworks spanning graph neural networks and molecular representations, interpreting complex analytical data to predict extractant–metal selectivity and guide AI-guided experiments with autonomous robotic laboratories for critical materials separation.

Qualifications

• PhD or equivalent combination of education and experience.
• Strong programming in Python, RDKit and PyTorch Geometric.
• Experience with LLM-based agentic workflows and HPC environments.

Responsibilities

• Architect digital frameworks spanning graph neural networks and molecular representations.
• Interpret complex analytical data and predict extractant–metal selectivity.
• Drive AI-guided open-loop and closed-loop experiments with autonomous robotic labs.
• Collaborate across multi-institutional teams to translate physical sciences into computational workflows.

Skills

Python

RDKit

PyTorch Geometric

LLM-based workflows

HPC clusters

robotic labs collaboration

Education

PhD or equivalent education

Tools

PHREEQC

phreeqpy

OpenCV

YOLOv8

Job description

Ames National Laboratory is seeking an Ames National Laboratory Scientist I to act as the computational lead within an integrated discovery platform.

You will architect digital frameworks spanning graph neural networks and molecular representations, interpreting complex analytical data to predict extractant–metal selectivity and guide AI-guided experiments with autonomous robotic laboratories for critical materials separation.