Applied AI/ML Engineer (Agents)

About the role

CuspAI is seeking an experienced Applied AI/ML Engineer to design and build intelligent agents for their autonomous materials discovery engine. You will be responsible for orchestrating complex, closed-loop scientific workflows, autonomously making decisions, and driving experimental campaigns. This role is critical to accelerating the discovery of breakthrough materials for global sustainability challenges.

Responsibilities

• Design the agentic framework to power the platform for new material discovery.
• Build integrations connecting agents to ML models, simulation engines, databases, and compute backends.
• Develop pipelines for agents to autonomously plan, schedule, execute, and interpret computational tasks.
• Create evaluations to measure the effectiveness of agentic systems.
• Build agents that perform experimental design using Bayesian optimization or active learning.
• Collaborate with chemists and materials scientists to co-develop core orchestration intelligence.

Required skills

• PyTorch
• JAX
• Software engineering
• ML operations
• CI/CD
• LLM-assisted programming

Nice to have

• Materials science
• Chemistry
• Drug discovery
• Agentic frameworks
• Bayesian optimization
• Active learning
• Reinforcement learning
• Planning models

Qualifications

• PhD or Master's degree
• Equivalent practical experience

Benefits

• Equity
• 28 days holiday
• Parental leave
• Professional development budget

About the Company

CuspAI is a frontier AI company on a mission to solve the breakthrough materials needed to power human progress. Their founding team consists of world-class researchers in AI, chemistry, and engineering working on challenges like energy, clean water, and carbon capture.