Molecular AI Engineer London – Hybrid (3-5 days in-office) Up to £90,000 About the Role We are working with an exciting AI-driven drug discovery company, who are looking for an experienced Molecular AI Engineer to help develop cutting-edge solutions that accelerate the design of novel medicines. Their platform is used globally by scientists to streamline R&D, and they pride themselves on making complex AI simple and accessible to non-technical users. In this role, you’ll research and develop key features to address real-world challenges in AI-driven drug discovery. Working within a high-performing and collaborative environment, you’ll contribute to building a powerful platform that enhances scientists' ability to generate innovative drug designs. This is a fantastic opportunity for someone looking to take ownership of their work, shape the technological framework from an early stage, and grow within an interdisciplinary team spanning chemistry, biology, physics, and machine learning. Key Responsibilities Build predictive machine learning models for molecular discovery. Curate and prepare datasets for drug discovery applications. Validate state-of-the-art methods and enhance Auto ML pipelines. Prepare technical papers and presentations. Collaborate with platform, product, and customer teams to deliver user-centric solutions. What We’re Looking For Experience in computational chemistry or cheminformatics (PhD/postdoc or industry). Strong understanding of chemistry and computational methods. Knowledge of software development principles. Proficiency in at least one programming language (Python, C, Java, etc.). Excellent collaboration and communication skills. Experience with structure-based drug design (SBDD), docking algorithms, or molecular dynamics. Experience training large model types (GNNs, LLMs). If this role looks of interest, please reach out to Joseph Gregory