Full Stack Cheminformatics Developer
Location: Remote or Scotland based
The Role
An expanding, AI Drug Discovery company is seeking a Full Stack Cheminformatics Scientist to join an interdisciplinary environment combining engineering, robotics, chemical synthesis, drug discovery, and advanced software development. You will play a pivotal role in building and deploying computational tools — including algorithms, user interfaces, databases, and applications — that power a world-class integrated chemical platform. In this role, you will design, implement, and optimise cheminformatics algorithms to support retrosynthetic route planning, reaction prediction, and chemical space exploration. You will also contribute as a full stack developer, ensuring that research innovations are transformed into robust, scalable software solutions for internal and external use. Collaboration is central to this position. You will work closely with teams spanning cheminformatics, software engineering, process engineering, and synthetic chemistry, helping to advance the development of one of the most automated and efficient chemical manufacturing laboratories in the world.
Key Responsibilities
* Design, develop, and maintain scalable full-stack applications (frontend and backend) integrating cheminformatics algorithms with the platform
* Prepare, curate, and manage chemical datasets for machine learning and cheminformatics applications
* Develop and benchmark AI/ML methods for retrosynthesis, reaction prediction, reaction likelihood estimation, and yield forecasting
* Translate research outputs into production-ready software tools and integrate them into internal pipelines and laboratory automation systems
* Implement and maintain robust data infrastructures, including relational and graph databases
* Collaborate cross-functionally to align algorithm development with software engineering best practices and experimental automation
* Present technical results, prototypes, and recommendations to stakeholders and collaborators
* Contribute to the ongoing improvement of software engineering culture, tools, and workflows
Requirements
* PhD in Computer Science, Cheminformatics, Data Science, Bioinformatics, or equivalent professional experience
* 3+ years of professional experience in full stack development (e.g. Python, React, FastAPI, Django, Node.js or similar)
* Strong background in cheminformatics, including retrosynthesis concepts, reaction representations and chemical space exploration
* Demonstrated expertise with cheminformatics toolkits (e.g. RDKit) and reaction encoding (e.g. SMARTS/SMIRKS)
* Proficiency in machine learning frameworks (e.g. PyTorch, TensorFlow, Scikit-learn) and model deployment in production
* Experience with modern software engineering practices including CI/CD, Git, testing and code reviews
* Experience deploying applications on cloud platforms (AWS, GCP or Azure)
* Strong problem-solving and communication skills, with the ability to translate research into reliable software systems
Desired Skills & Attributes
* Experience developing or deploying computational retrosynthesis tools
* Experience with graph, relational and NoSQL databases (e.g. Neo4j, PostgreSQL/MySQL, MongoDB)
* Familiarity with high-performance computing (HPC) and large-scale data pipelines
* Experience deploying and scaling AI/ML-driven applications in production environments
* Background in Agile/Scrum and experience mentoring or leading interdisciplinary teams
* Passion for working at the intersection of chemistry and computation
* Ability to thrive in a fast-paced, collaborative research environment
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