Applied AI/ML Engineer (Agents)

Responsibilities

• ▹Design the agentic framework spanning hypothesis generation through computational and experimental validation
• ▹Build integrations connecting agents to ML models, simulation engines, databases and heterogeneous compute backends
• ▹Design pipelines that let agents autonomously plan, schedule, execute and interpret computational tasks at scale
• ▹Use expert annotations from the Chemistry team to improve agent planning and decision-making
• ▹Create evaluations to measure the effectiveness of agents
• ▹Build agents that perform experimental design using Bayesian optimization, active learning or sequential decision-making
• ▹Help close the loop between simulation and physical experiments
• ▹Develop strategies for multi-fidelity and multi-objective decision-making
• ▹Work closely with Chemists, Materials Scientists and the Agent team
• ▹Implement customer project needs directly

Requirements

• ▹Proficiency in the modern ML ecosystem (PyTorch or JAX), with experience taking systems from prototype to production
• ▹Strong software engineering skills: testing, modular design, CI/CD, scalable ML operations
• ▹PhD or Masters with 4-5 years industry experience (or PhD with less experience)
• ▹Proactive builder mentality with a bias toward shipping and iteration
• ▹Willingness to learn materials science and experimental chemistry
• ▹Experience with LLM-assisted programming, knowing its strengths and weaknesses

Nice to have

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

Soft skills

What we offer

• ▹Competitive salary
• ▹Equity in CuspAI
• ▹28 days holiday (DE, NL, UK) or 21 days (JP, SG, US), plus local public holidays
• ▹'Gold Standard' parental leave: 26 weeks (primary caregiver) and 12 weeks (secondary caregiver) at full pay
• ▹Professional development budget
• ▹Truly interdisciplinary, collaborative team environment

About the company

CuspAI is a frontier AI company on a mission to accelerate the materials breakthroughs needed to power human progress; its founding team, the most cited in the world, works at the intersection of AI, chemistry and engineering on challenges such as energy, clean water and carbon capture.