Retrosynthesis Researcher, Machine Learning

Schrödinger seeks a Retrosynthesis Researcher in Machine Learning (ML) to join us in our mission to transform the discovery of therapeutics and materials.

Schrödinger has pioneered a physics-based software platform that enables discovery of high-quality, novel molecules for drug development and materials applications more rapidly and at lower cost compared to traditional methods. The software platform is used by biopharmaceutical and industrial companies, academic institutions, and government laboratories around the world. Our multidisciplinary drug discovery team also leverages the software platform to advance collaborative programs and its own pipeline of novel therapeutics to address unmet medical needs.

• An ML expert who has applied AI tools to chemical reaction prediction or retrosynthesis (e.g., reaction templates, template-free approaches) and understands organic synthesis and reaction mechanisms
• An experienced user of cheminformatics tools (e.g., RDKit, Open Babel)
• A proficient Python programmer who’s familiar with ML tools like Pytorch, Tensorflow, and JAX
• An excellent problem-solver who’s comfortable working collaboratively in a multidisciplinary research environment

• Develop and implement AI/ML models (e.g., graph neural networks, transformer-based models) for retrosynthetic pathway prediction
• Apply deep learning techniques to predict reaction outcomes, optimize reaction conditions, and identify novel synthetic routes
• Curate and manage reaction datasets from literature, patents, and proprietary sources to train and validate predictive models
• Integrate retrosynthesis tools with cheminformatics platforms and molecular modeling software
• Collaborate with synthetic chemists to experimentally validate predicted retrosynthetic routes and optimize laboratory workflows
• Contribute to scholarly publications in high-impact journals and represent the research group in conferences and workshops

• PhD in Chemistry, Computational Chemistry, Cheminformatics, or a related field
• A solid publication record that demonstrates expertise in retrosynthesis algorithms and computational chemistry

• Familiarity with chemical reaction databases (e.g., Reaxys, USPTO, Pistachio)
• Knowledge of computer-aided synthesis planning (CASP) tools and retrosynthetic analysis software (e.g., Ai Zynth Finder , ASKCOS, IBM RXN)
• A background in graph-based learning, attention mechanisms, and transformer architectures applied to chemical data
• Familiarity with reaction condition prediction and reaction yield optimization.
• Experience with Schrödinger Suite and Live Design
• Experience with de novo design and generative machine learning methods
• Experience with cloud computing and/or high-performance computing (HPC) resources
• Exposure to quantum chemistry (DFT) is a plus

Schrödinger understands it’s people that make a company great. Because of this, we’re prepared to offer a competitive salary, equity-based compensation, and a wide range of benefits that include healthcare (with dental and vision), a 401k, pre-tax commuter benefits, a flexible work schedule, and a parental leave program. We have regular catered meals in the office, a company culture that is relaxed but engaged, and over a month of paid vacation time.

Our Office Management team also plans a myriad of fun company-wide events. New York is home to our largest office, but we have teams all over the world. Schrödinger is honored to have been included in Crain's New York Best Places to Work, Built In's NYC Best Place to Work, and Newsweek's list of America's 100 Most Loved Workplaces.

Estimated base salary range: $120,000 - $145,000. Actual compensation package is dependent on a number of factors, including, for example, experience, education, degrees held, market data, and business needs. If you have any questions regarding the compensation for this role, do not hesitate to reach out to a member of our Strategic Growth team.

As an equal opportunity employer, Schrödinger hires outstanding individuals into every position in the company. People who work with us have a high degree of…