Senior/Lead Cheminformatics Engineer

Senior/Lead Cheminformatics Engineer, Location: Hybrid London (2-3 days/week) About Dalton: Dalton is on a mission to make the world’s drug design more efficient. We are building the AI ecosystem for drug design and solving real-world problems that transform the efficiency of the pharmaceutical industry. Our mission is to harness cutting-edge technology and turn it into impactful products for our clients. Join us on our journey to revolutionize drug discovery and make a difference in the lives of patients worldwide. Why Join Dalton? Dalton offers an exciting and collaborative environment where you can contribute to improving the efficiency of the world’s drug discovery. We value innovation, creativity, and commitment. Join us in our mission to change the world. Company Description: Dalton is focused on making drug design more efficient by building the AI ecosystem for drug discovery. The company is based in the London area, United Kingdom, with flexibility for some remote work. Dalton is dedicated to solving real-world problems in the pharmaceutical industry and aims to revolutionize drug discovery to improve patient lives worldwide. Role Overview: We are seeking a detail-oriented Cheminformatics Engineer who is passionate about developing transformative technology to enhance the productivity of drug design. If you thrive in a fast-paced, multidisciplinary environment and have the skills below, we’d love to hear from you. Responsibilities: Build strong relationships with Dalton’s partners and deliver transformational projects. Collaborate with cross-functional teams—including data science, software engineering, and product development—to integrate novel technologies. Develop cutting-edge AI methods and integrate them into robust products that improve partner efficiency. Deliver robust, extensible, and maintainable software solutions, translating high-level business objectives into technical implementations. Drive your work with minimal supervision, managing the full software lifecycle from requirements capture to planning and execution. Stay informed about advancements in relevant scientific research and apply this knowledge to your work. Capabilities: Master’s or PhD in Computational Chemistry (e.g., Cheminformatics or Quantum Mechanics) or Artificial Intelligence applied to scientific problem-solving. Proven track record of impactful contributions to scientific projects. Advanced proficiency in Python or experience with other programming languages (e.g., Java, C/C++). Strong communication skills, capable of conveying complex scientific concepts to diverse audiences. Inclusive team player, open to learning from others and contributing to a collaborative environment. Desire to rapidly transition novel chemical AI research into production environments to transform drug discovery. Beneficial Skills and Experience : Expertise in one or more of the following areas: Artificial Intelligence : Experience with state-of-the-art methods such as graph neural networks, transformers, Gaussian processes, generative modeling, or reinforcement learning. Cheminformatics : Knowledge of chemistry data storage, formats, and synthesis prediction; proficiency with toolkits such as RDKit or OpenEye. Quantum Mechanics : Experience applying QM techniques to synthesis prediction, including using QM toolkits (e.g., PSI4, Orca, Gaussian). Experience with data curation and processing from heterogeneous sources; familiarity with tools like Apache Spark or Hadoop. Proficiency with cloud platforms (AWS, GCP, Azure). Familiarity with major machine learning frameworks (e.g., scikit-learn, TensorFlow, PyTorch). Open-source contributions or publications demonstrating expertise in machine learning for scientific applications. Hands-on experience with best software development practices in collaborative environments.