Computational Chemist & AI Engineer

Skills Alliance

england, united kingdom, united kingdom

5 months ago

Applications closed

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Software Engineer - Oxford

AI Scientist – Computational Chemistry & Machine Learning

A technology-driven company at the forefront of scientific innovation is seeking anAI Scientistwith expertise incomputational chemistryandapplied machine learningto help develop transformative tools for drug discovery and partner success.

Key Responsibilities

Build and maintain strong relationships with external partners, delivering high-impact, transformational AI projects.
Collaborate with multidisciplinary teams—including data scientists, software engineers, and product teams—to integrate emerging technologies into real-world solutions.
Design and implementcutting-edge AI algorithms, ensuring their integration intorobust, production-grade platformsthat enhance research efficiency.
Translate scientific and business goals intoscalable and maintainable softwaresolutions.
Own thefull development lifecycle, from requirements gathering through to planning, coding, testing, and deployment.
Stay current onadvancements in computational science and AI, applying relevant innovations to project work.

Core Qualifications

MSc or PhD inComputational Chemistry,Cheminformatics,Quantum Mechanics, orAI for scientific discovery.
Demonstrated impact in previousscientific or technical projects, ideally within the life sciences or drug discovery space.
Advanced programming skills, especially inPython; experience in other languages (e.g.,C/C++,Java) is a plus.
Strong communicator, able toclearly articulate scientific ideasto diverse technical and non-technical audiences.
Collaborative, growth-oriented mindset with a passion forrapidly translating novel research into real-world applications.

Preferred Experience

Expertise in one or more of the following areas:

Artificial Intelligence: Experience withGNNs,transformers,generative models,Gaussian processes, orreinforcement learning.
Cheminformatics: Familiarity withchemical data formats,reaction prediction, and tools such asRDKitorOpenEye.
Quantum Mechanics: Practical use ofQM methodsfor synthesis prediction using tools likePSI4,Orca, orGaussian.
Big Data: Experience curating and processing data from diverse sources; exposure toApache SparkorHadoopis beneficial.
Cloud Platforms: Proficiency withAWS,GCP, orAzure.
ML Frameworks: Hands-on withscikit-learn,TensorFlow,PyTorch, or related libraries.

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