Cheminformatics & Synthesis Prediction

What you'll do

• Build and maintain reaction-enumeration workflows, chemical catalogs, and structure-data pipelines.
• Integrate and evaluate reaction-prediction workflows, including retrosynthesis and reaction-condition prediction, and communicate uncertainty and limitations.
• Collaborate with chemists and engineers on production services, data pipelines, and design–make–test workflows, including MCPs and agentic frameworks.

What they ask for

• Ph.D. in a related field plus 3 years of relevant industry or postdoctoral experience; or M.S. plus 6 years; or B.S. plus 9 years.
• Practical cheminformatics and reaction-prediction experience, including reaction SMARTS, functional-group classification, and molecular representations.
• Production experience with RDKit or an equivalent toolkit; strong Python skills and experience with large chemical or vendor building-block catalogs.
• Familiarity with service-oriented software, Docker, environment-based configuration, and data pipelines; working knowledge of medicinal-chemistry transformations.

Nice to have

• Experience with production chemical-space enumeration or reaction-prediction workflows and predictive-model evaluation.
• Experience with chemical data systems, wet-lab design–make–test–learn, open-source cheminformatics, or MCPs and LLM-based workflows.

Pay

$115,00-165,000 USD base salary

Tools

Python, RDKit, reaction SMARTS, Docker, Model Context Protocols (MCPs), LLM

AI focus

Integrates and evaluates predictive models for retrosynthesis, synthetic success, reaction conditions, and related tasks; develops MCPs and agentic frameworks for LLM-based cheminformatics workflows.