Computational Lead Scientist I

Iowa State University - College of Design; United States; On-site; USD 90,000 - 130,000; Full time

Benefits offered by this job

Medical and dental benefits

Retirement benefits (defined benefit/0

Generous vacation and leave

Onsite childcare

Life insurance

Flexible Spending Accounts

Employee Assistance Program

Wellbeing program

WorkFlex options

Job summary

Ames National Laboratory in Ames, Iowa seeks a Scientist I to lead computational efforts within an integrated discovery platform. You will design digital frameworks for graph neural networks, molecular representations, and thermodynamic models, enabling AI-guided experiments with autonomous robotic labs.

The role demands strong Python and RDKit expertise, experience with PyTorch Geometric and LLM-based workflows, and collaboration across institutions.

Qualifications

• PhD or equivalent combination of education and experience.
• Strong programming in Python and cheminformatics libraries (RDKit).
• Experience with machine learning frameworks (PyTorch Geometric).
• Experience with LLM-based agentic workflows.
• Hands-on experience in Linux-based HPC environments.
• Experience interfacing with autonomous robotic labs for open-loop and closed-loop studies.

Responsibilities

• Serve as the computational lead within an integrated discovery platform.
• Architect digital frameworks spanning GNNs, molecular representations, thermodynamic modeling, and multi-agent LLM systems.
• Interpret complex analytical data and predict extractant-metal selectivity.
• Drive AI-guided open-loop and closed-loop experiments through interaction with autonomous robotic laboratories.
• Collaborate in multi-institutional teams to translate physical sciences into computational workflows.

Skills

Python

RDKit

PyTorch Geometric

Graph neural networks

HPC environments

LLM workflows

Education

PhD or equivalent

Tools

RDKit

OpenCV

YOLOv8

PHREEQC

HPC clusters

Job description

Ames National Laboratory in Ames, Iowa seeks a Scientist I to lead computational efforts within an integrated discovery platform. You will design digital frameworks for graph neural networks, molecular representations, and thermodynamic models, enabling AI-guided experiments with autonomous robotic labs.

The role demands strong Python and RDKit expertise, experience with PyTorch Geometric and LLM-based workflows, and collaboration across institutions.