AI-Driven Materials Discovery Engineer

CuspAI; Amsterdam; Hybrid; EUR 95,000 - 165,000; Full time

Benefits offered by this job

Equity in CuspAI

28 days holiday (NL)

Professional development budget

Flexible work arrangements

Job summary

CuspAI, a frontier AI company, seeks an experienced Applied AI/ML Engineer (Agents) to design the autonomous materials discovery engine. You will orchestrate complex workflows, run simulations, and drive experimental campaigns to accelerate breakthroughs.

You will work with chemists and materials scientists, building scalable agentic systems and integrating ML models, simulations, and data stores. Hybrid work in Amsterdam is offered.

Qualifications

• Interest in enabling scientists to work on world changing challenges in this domain.
• Proficiency in the ML ecosystem (PyTorch or JAX) with production experience.
• Strong software engineering skills for production-grade systems (testing, modular design, CI/CD, MLOps).
• PhD or Masters with 4–5 years industry experience is ideal, open to variants.
• Proactive builder mentality with bias toward shipping and iteration.
• Willingness to learn about materials science and experimental chemistry.
• Experienced in LLM-assisted programming and its limitations.

Responsibilities

• Design the agentic framework powering the platform to discover new materials.
• Build integrations connecting agents to ML models, simulation engines, databases, and compute backends.
• Design pipelines for autonomous planning, scheduling, execution, and interpretation of tasks.
• Use expert annotations from the Chemistry team to improve agent planning and decision-making.
• Create evaluations to measure agent effectiveness.
• Develop agents for experimental design using Bayesian optimization or active learning.
• Close the loop between simulation and physical experiments to create durable knowledge.
• Develop multi-fidelity and multi-objective decision-making strategies.
• Collaborate with Chemists and Materials Scientists to co-develop orchestration intelligence.
• Contribute to customer projects by implementing direct needs.

Skills

PyTorch

JAX

LLM-assisted programming

Agentic frameworks

Education

PhD or Masters degree

Tools

CI/CD

Python

Job description

CuspAI, a frontier AI company, seeks an experienced Applied AI/ML Engineer (Agents) to design the autonomous materials discovery engine. You will orchestrate complex workflows, run simulations, and drive experimental campaigns to accelerate breakthroughs.

You will work with chemists and materials scientists, building scalable agentic systems and integrating ML models, simulations, and data stores. Hybrid work in Amsterdam is offered.