Senior Scientist/Associate Principal Scientist, AI for small-molecule

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About the role

About the Role: We are seeking a driven, creative, and collaborative AI scientist to join our newly established Chemistry AI Innovation Team at the Beijing R&D Center. This world-class team will focus on developing cutting-edge AI models to revolutionize small-molecule hit-finding and optimization. You will work in close partnership with global chemistry AI/data scientists and chemists in the UK, the US, and Sweden, enabling rapid data generation, curation, and model training with innovative computational approaches. This is a fantastic opportunity to shape the future of drug discovery through impactful AI-driven science, in a vibrant, newly formed team at the heart of AstraZeneca’s research network.   Key Responsibilities you will: • Design, develop, benchmark, and implement advanced AI/ML models (self-supervised and supervised) for small molecule drug discovery, including structure prediction co-folding models, affinity prediction models, and de novo design algorithms. • Collaborate closely with expert medicinal and computational chemists, across AZ sites, to discover optimized hits as starting points for new drug discovery projects.  • Integrate machine learning with domain knowledge in chemistry, biophysics, structural biology, and drug discovery. Ensure generation of high-quality, validated predictions and incorporate new experimental and computational data into models.  • Collaborate cross-functionally in developing Chemistry AI solutions to address critical questions related to small molecule drug discovery, including predictive and agentic solutions. • Effectively communicate complex technical concepts and results to multidisciplinary project teams and stakeholders. • Keep abreast of the latest developments in AI for Science, computational chemistry, and structure prediction; proactively identify and evaluate innovative technologies and methodologies relevant to drug discovery. • Identifying and building strategic partnership opportunities in China (academic or industry) to accelerate impact in AI-driven drug discovery • Contribute to high-impact scientific publications and patent filings.     Required Qualifications • Depending on the career level, a PhD or Master’s degree in Computer Science, Computational Chemistry, Structural Biology, or a related AI for Science discipline. • Hands-on experience in developing and applying machine learning/deep learning models for small molecules or biologics, in both self-supervised and supervised ways. • Experience and expertise in training, retraining, and fine-tuning AI models with new data and towards differentiated scientific applications. • Demonstrated programming proficiency in Python (and relevant ML/AI frameworks such as TensorFlow, PyTorch, JAX). • Experience in handling, curating, and analyzing large-scale scientific datasets. • Ability to work collaboratively in a fast-paced, multidisciplinary, and cross-geographical research environment. • Clear and effective communication skills, with fluency in English.   Preferred Qualifications • Knowledge of state-of-the-art approaches in protein structure prediction, including co-folding with different modalities, e.g. proteins, ligands, oligonucleotides. • Experience with multi-modal machine learning or integrating heterogeneous data types (such as molecules, protein structure data, experimental data). • Familiarity with large-scale cloud computing and modern data engineering practices. • Publication record in top-tier AI, computational chemistry, or cheminformatics. journals/conferences. • Understanding of small molecule drug discovery and computational chemistry approaches.   Why Join Us? AstraZeneca is a global, science-led biopharmaceutical company committed to transforming patients’ lives through innovat

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