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# Head of Machine Learning Research (all genders)

- **Company:** Bayer AG
- **Location:** Berlin, Germany
- **Experience:** Expert
- **Salary:** €163,800.0
- **Contract:** Permanent contract
- **Skills:** Artificial Intelligence, Machine Learning, Management of Software Versions, Transfer Learning, Generative AI, Information Technology, Machine Learning Operations
- **Published:** September 30, 2026
- **Apply:** https://career.bayer.ch/en/?search_result=false&8f_pid=562949978517906

## About the Role

* You hold a PhD in computational chemistry, cheminformatics, structural biology, biophysics, computer science, or a related field, with demonstrated depth in both molecular science and machine learning. Exceptional MSc candidates with equivalent experience will be considered
 * You bring extensive relevant experience, including strong exposure to leading technical teams; experience leading leaders is strongly preferred
 * You have experience in a large matrixed pharma R&D organization, or scaling a capability from startup to enterprise
 * You possess deep, current expertise in ML for molecules: graph neural networks, transformers, generative methods (diffusion, flow matching, autoregressive), Bayesian optimization and active learning, transfer learning on sparse assay data, and uncertainty quantification
 * You have a working command of the discovery domain: SAR interpretation, multi-parameter optimization, ADMET and developability, protein structure and ligand binding, docking and free energy methods
 * You demonstrate impact on real programs, with advanced molecules, cycles shortened, and decisions changed, a publication record alone is not sufficient
 * You have the credibility to partner with medicinal chemists and structural biologists as a scientific peer, and to challenge and be challenged on design decisions
 * You have a track record of delivering models and software into production use by scientists, not just prototypes
 * You bring experience beyond conventional small molecules: PROTACs and molecular glues, macrocycles, peptides, covalent inhibitors, or oligonucleotides
 * You maintain a strong external profile: publications, conference presence, or leadership in precompetitive consortia
 * You speak English fluently

## Description

We are seeking a scientific and technical leader to make AI & machine learning central to how we design and optimize molecules across our discovery portfolio. You will sit on the Data Science & AI leadership team and be accountable for the models, platforms, and ways of working that shorten design-make-test-analyze cycles and raise our probability of delivering high-quality candidates.
This is a hands-on strategy role, not research-only or delivery-only. You will set a multi-year technical roadmap, build and lead a team of 25, and be measured by whether project teams make better decisions and reach candidate faster because of the capabilities you build. It demands fluency in both modern AI/ML and the medicinal chemistry and structural biology realities of drug discovery - expect to spend as much time in project reviews as in model architecture discussions., * You define and deliver an AI/ML molecular design strategy aligned with current and future Drug Discovery priorities

 * You make rigorous build/buy/partner decisions for generative design, property prediction, structure-based ML, synthesis planning, foundation models, and external platforms
 * You establish robust model-validation standards, including prospective benchmarking, uncertainty quantification, applicability domains, reproducibility, and transparent reporting of limitations
 * You monitor the external AI/ML landscape, identify disruptive developments early, and secure access to best-in-class capabilities
 * You embed ML into live discovery programs by partnering closely with medicinal chemistry, computational design, structural biology, biophysics, screening, DMPK, safety, and Drug Discovery Sciences
 * You co-own program outcomes from hit identification through candidate nomination, optimizing potency, selectivity, ADMET, developability, synthetic feasibility, and IP position
 * You lead development of core platforms for ADMET/property prediction, generative and de novo design, retrosynthesis, synthetic accessibility, co-folding, pose prediction, docking rescoring, and ML-accelerated free-energy methods
 * You build a scalable data and MLOps foundation with curated and harmonized assay, structural, and DMTA data; ensuring provenance, feedback capture, versioning, monitoring, documentation, and reproducibility
 * You lead and develop a high-performing interdisciplinary organization; managing strategic investments and external partnerships while fostering scientific excellence, collaboration, and measurable portfolio value, This is your opportunity to tackle the world's biggest challenges with us: Maintaining our health, feeding growing populations and slowing the rate of climate change. You have a voice, ideas and perspectives and we want to hear them. Because our success begins with you. Be part of something big. Be Bayer.


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