Computational Lead Scientist – AI-Driven Lab Automation

Iowa State University - College of Design; Ames (IA); On-site; USD 60,000 - 90,000; Full time

Benefits offered by this job

Health and dental benefits

Life insurance

Retirement benefits

Onsite childcare

Job summary

Ames National Laboratory in Ames, Iowa, invites applications for the Scientist I position focused on computational discovery platforms for critical materials separation. You will lead digital framework architectures spanning graph neural networks, molecular representations, and AI-guided experiments with autonomous robotic labs.

Required PhD or equivalent, strong background in coordination chemistry and thermodynamics, and advanced Python programming with RDKit and PyTorch Geometric.

Qualifications

• PhD or equivalent combination of education and experience.
• Strong grasp of coordination chemistry and solution thermodynamics.
• Advanced programming in Python with RDKit and ML frameworks.

Responsibilities

• Serve as the computational lead within an integrated discovery platform.
• Architect digital frameworks spanning graphs, molecular representations, and thermodynamic models.
• Drive AI-guided open-loop and closed-loop experiments with autonomous robotic labs.
• Collaborate across multi-institution teams to translate physical sciences into computational workflows.

Skills

Graph neural networks

Python programming

LLM workflows

Linux HPC clusters

Autonomous robotic labs interaction

Multi-institution collaboration

Coordination chemistry

Thermodynamics

Systems interfacing

Tools

RDKit

PyTorch Geometric

PHREEQC

phreeqpy

OpenCV

YOLOv8

Job description

Ames National Laboratory in Ames, Iowa, invites applications for the Scientist I position focused on computational discovery platforms for critical materials separation. You will lead digital framework architectures spanning graph neural networks, molecular representations, and AI-guided experiments with autonomous robotic labs.

Required PhD or equivalent, strong background in coordination chemistry and thermodynamics, and advanced Python programming with RDKit and PyTorch Geometric.