Job Description

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 Chemifys 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 Chemifys 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 outputs 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 Chemifys 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, Node.js, 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.