Data Science and Chemical Informatics Specialist

Chemical Informatics Scientist Role Summary We are seeking a technically strong and chemistry-aware scientist to join our team focused on reaction prediction, retrosynthesis, and condition optimization. You'll work on projects that blend domain-specific chemistry knowledge with cutting-edge machine learning—powering the future of autonomous synthesis, self-driving labs, and intelligent reaction planning. Main Responsibilities Structure reaction datasets (ELNs, Reaxys, USPTO, etc.) for ML training and modeling pipelines Develop and iterate on reaction prediction models (forward reaction, retrosynthesis – single and multi-step) Build and benchmark algorithms for reaction condition recommendation, including yield/selectivity/procedure modeling Implement and test template-based and template-free approaches using reaction SMARTS, graph methods, or transformers Lead or contribute to the design of closed-loop optimization frameworks Collaborate across teams to productionize models and integrate them into cheminformatics platforms Present model results, design tradeoffs, and insights to stakeholders across technical and business functions Remain current with recent literature and tools