Applied AI/ML Engineer (Agents)

The role

You will design and build intelligent agents to power an autonomous materials discovery engine. This involves orchestrating complex scientific workflows, designing agentic frameworks, and building experimental design systems.

What you will do

• Design the agentic framework to discover new materials.
• Build integration between agents and ML models, simulation engines, databases, and compute backends.
• Design pipelines for autonomous planning, scheduling, execution, and interpretation of computational tasks.
• Use expert annotations to improve agent planning, retrieval, and decision-making.
• Create evaluations to measure agent effectiveness.
• Build agents for experimental design using Bayesian optimization or active learning.
• Close the loop between simulation and physical experiments.
• Develop strategies for multi-fidelity and multi-objective decision-making.
• Work with Chemists and Materials Scientists to co-develop orchestration intelligence.
• Work on customer projects and implement direct needs.

Required qualifications

• Proficiency in the modern ML ecosystem such as PyTorch or JAX.
• Experience taking ML-driven systems from prototype to production.
• Strong software engineering skills in testing, modular design, CI/CD, and scalable ML operations.
• PhD or Masters degree and 4-5 yrs industry experience, or a PhD and slightly less industry experience.
• Proactive builder mentality with a bias toward shipping and iteration.
• Willingness to learn about materials science and experimental chemistry.
• Experienced in LLM-assisted programming.

Nice to have

• Experience applying ML models specifically for materials science, chemistry, or drug discovery applications
• Experience with agentic frameworks and building LLM-powered applications
• Experience with sequential decision-making methods — Bayesian optimization, active learning, bandits, or reinforcement learning — applied to real-world systems
• Advanced agentic-reasoning techniques: planning models, self-improving systems, multi-tool agents, or RLHF/RLAIF workflows

Benefits

• Competitive salary
• Equity in CuspAI
• 28 days holiday (DE, NL, UK) or 21 days holiday (JP, SG, US), in addition to local public holidays
• 26 weeks parental leave for primary caregiver at full pay
• 12 weeks parental leave for secondary caregiver at full pay
• Professional development budget

About the company

CuspAI is a frontier AI company working to solve breakthrough materials needs for human progress. The founding team consists of researchers in AI, chemistry and engineering.