AI for Chemistry Scientist

Are you a Scientist at the intersection of AI and cheminformatics, ready to build the intelligence driving the next age of science?

Join Atinary Technologies in Lausanne and help us transform R&D from manual experimentation into a continuous, compounding engine for discovery. Our core mission is to scale Self-Driving Labs®: a new standard for R&D that integrates AI, robotics, and cloud software into a single, continuously learning system. By removing the bottlenecks of human-driven process speeds, we enable scientists to achieve a year's worth of experimental output into weeks.

As part of our lean, high-velocity team, you'll be combining machine learning with chemical insight to build methods that are genuinely useful to bench scientists.

About Atinary Technologies

Atinary Technologies is the pioneer of Self-Driving Labs®, a term coined by our founders in 2017. Our mission is to augment human intelligence with AI and robotics to drive a "Moore's Law of Discovery"; exponentially accelerating the discovery of breakthrough molecules and materials for critical planetary challenges. Headquartered in Menlo Park, California, with operations in Boston and Lausanne, Atinary is a fast growing AI startup. Our team values innovation, collaboration, and agility.

Role Overview

We are looking for a scientist with a chemistry and cheminformatics background to join our AI research team. Our group develops the algorithms that form the backbone of our platform, SDLabs®. These are built on mathematically grounded, probabilistic ML tools, particularly Gaussian processes and Bayesian optimization, alongside more modern approaches such as LLMs and foundation models. Having recently opened our own autonomous self-driving lab, we are looking for someone who can develop methods tailored to the lab and unlock its full potential.

Our environment is built on shared ownership: you'll take your own research from idea to robust, tested algorithms in production, working alongside AI scientists, software engineers, and chemists to make sure they hold up against real-world requirements. Whether you're benchmarking a new approach, tuning a model on experimental data, or translating a paper into working code, your work directly accelerates discovery.

Above all, you are an essential part of a mission-driven team dedicated to scaling the future of Self-Driving Labs®.

Must-have:

• PhD (preferred) or MSc in Computational Chemistry, Chemistry, or a related field
  
• Excellent communication in English, enabling effective collaboration with both technical and non-technical team members
  
• Familiarity with molecular representations and cheminformatics tooling (RDKit or similar)
  
• Strong foundations in machine learning, ideally with a focus on probabilistic modeling or optimization
  
• Hands-on experience with at least one of: Bayesian optimization, Gaussian processes, active learning, or experimental design
  
• Proficiency in Python and solid software engineering practices to produce clean, tested, maintainable code
  
• Ability to translate new ideas and papers from the literature into production-ready components
  
• Sharp analytical skills for interpreting complex problems and generating actionable insights
  

Nice-to-have:

• Background or demonstrated interest in high-throughput experimentation
  
• Experience with fine-tuning foundation models / LLMs
  
• Publications in top-tier ML or ML-for-science venues (e.g. NeurIPS, ICML, ICLR)
  
• A track record of deploying ML in a product setting or working with engineering teams