Agentic AI/ML Engineer for Materials Discovery

CuspAI; Amsterdam; Hybrid; EUR 90,000 - 130,000; Full time

Benefits offered by this job

Equity in CuspAI

28 days holiday (DE, NL, UK)

Parental leave

Job summary

CuspAI is seeking an experienced Applied AI/ML Engineer (Agents) to design and build the intelligent agents powering our autonomous materials discovery engine. You will orchestrate complex scientific workflows, run simulations, and drive experimental campaigns that accelerate breakthroughs in materials science.

In this role, you will connect agents to ML models, simulators, databases, and diverse compute backends, enabling end-to-end automation.

Qualifications

• Proficiency in PyTorch or JAX and production-ready ML systems.
• Strong software engineering skills for scalable systems, testing, and CI/CD.
• Experience with AI/ML workflows, deployment, and productionization.
• PhD or Masters degree ideal, with 4–5 years industry experience; alternatives considered.

Responsibilities

• Design the agentic framework powering autonomous materials discovery workflows.
• Connect agents to ML models, simulation engines, databases, and compute backends.
• Develop multi-stage, multi-task pipelines for long-running discovery campaigns.
• Collaborate with chemists, materials scientists, and other teams to co-develop orchestration intelligence.

Skills

PyTorch

JAX

Software engineering

CI/CD

Production ML

LLM-assisted programming

Education

PhD or Masters degree

Job description

CuspAI is seeking an experienced Applied AI/ML Engineer (Agents) to design and build the intelligent agents powering our autonomous materials discovery engine. You will orchestrate complex scientific workflows, run simulations, and drive experimental campaigns that accelerate breakthroughs in materials science.

In this role, you will connect agents to ML models, simulators, databases, and diverse compute backends, enabling end-to-end automation.