Senior Computational Chemist
About this role
The Role
We're looking for a Senior Computational Chemist who provides well-founded data and new ideas for our product strategy decisions, and builds out our ability to access new routes efficiently. A big part of the job is code for retrosynthetic analysis and Bayesian optimization: adapting open-source tools such as ASKCOS, extending them with our own reactions, and developing new proprietary code, together with the data and parameters behind it. The goal is route planning and process optimization that is commercially useful, e.g. which targets benefit most from our reactions and what a product would cost along a proposed route at different scales.
You're a cheminformatics and machine learning expert with a strong interest in chemistry. You enjoy a balance of chemistry discussions and time with your tools and code, and you understand enough chemistry to judge the output of your tools and to answer simple chemistry questions on your own.
What You'll Do
Synthesis Planning: Review the available open-source tools, incl. ASKCOS and RetroAgent, recommend the best fit for our use cases and set it up. Then adapt its code, data and parameters so it proposes the new routes our reactions enable.
Target and Route Screening: Screen promising pharmaceutical and fine chemical targets for places where our reactions shorten a route or solve a selectivity problem, estimate what a product would cost along a proposed route, and back each opportunity with data. The goal is a ranked shortlist of targets for experimental route validation. You'll also help judge which reactions in development are worth pursuing by their possible economic value.
Reaction Data and Experiment Design: Set up structured capture of reaction and process data that fits the lab team's daily work, and apply design of experiments or Bayesian optimization to live optimization campaigns.
Working with the Lab: Spend time with the chemists on site, hand them experiment designs for the most promising proposals, and feed the lab results back into the models.
New Materials: Get up to speed on structure/property prediction for new materials we may develop, and rank novel structures for synthesis.
AI Tools and Code: Lead our in-house AI tools for route planning, optimization and cost prediction, built on third-party or open-weight LLMs, and be our go-to-person for AI tools more broadly. Write code quickly with AI coding tools, and keep it clean and documented so the team can use it.
What We're Looking For