The Role
You will be joining an expanding team based in Glasgow. This position offers a unique opportunity to work in an interdisciplinary environment that integrates engineering, robotics, chemical synthesis, drug discovery, and advanced software development.
As a Senior/Staff Cheminformatics Scientist you will play a pivotal role in building and deploying computational tools (algorithms, user interfaces, databases, and applications) that power Chemify's world-class integrated chemical platform.
In this role, you will design, implement, and optimize cheminformatics algorithms to drive retrosynthetic route planning, reaction prediction, and chemical space exploration. Equally, you will contribute as a full stack developer, ensuring that these research innovations are transformed into robust, scalable software solutions for internal use and external deployment.
Collaboration will be central to your success: you will work closely with cheminformatics, software engineering, process engineering, and synthetic chemistry teams to advance the development of the most automated, efficient, and versatile chemical manufacturing laboratory in the world.
Key Responsibilities
Design, develop, and maintain scalable full stack applications (frontend + backend) that integrate cheminformatics algorithms with Chemify's 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 cheminformatics research output into production-ready software tools, integrating with internal pipelines and laboratory automation platforms
Implement and maintain robust data infrastructures, including relational and graph databases, to support cheminformatics applications
Collaborate cross-functionally to align algorithm development, software engineering best practices, and experimental automation
Present technical results, prototypes, and recommendations to leadership, customers, and interdisciplinary collaborators
Contribute to the continuous improvement of Chemify's 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 software development (e.g., React, FastAPI, Django,, or similar frameworks)
Strong background in cheminformatics, including retrosynthesis concepts, reaction representations, and chemical space exploration
Demonstrated expertise with cheminformatics toolkits (e.g., RDKit) and chemical reaction encoding (e.g., SMARTS/SMIRKS)
Proficiency in machine learning frameworks (e.g., PyTorch, TensorFlow, Scikit-learn) and deploying ML models in production environments
Experience with modern software engineering practices: CI/CD pipelines, version control (Git), automated testing, and code review
Hands-on experience deploying applications on cloud platforms (e.g., AWS, GCP, or Azure)
Strong problem-solving skills, with the ability to translate research prototypes into reliable software solutions
Excellent written and verbal communication skills, with the ability to explain complex ideas to technical and non-technical audiences
Desired Skills & Attributes
Proven track record in developing or deploying computational retrosynthesis tools
Experience with database systems: graph databases (Neo4j), relational (PostgreSQL/MySQL), and NoSQL (MongoDB)
Familiarity with high-performance computing (HPC) environments and large-scale data pipelines
Experience in deploying and scaling AI/ML-driven applications within production systems
Background in agile methodologies (Agile/Scrum) and experience leading or mentoring interdisciplinary teams
Passion for working at the intersection of chemistry and computation, with eagerness to learn new scientific and engineering concepts
Ability to thrive in a fast-paced, collaborative research environment