Job
- Level
- Lead
- Location
- Berlin
- Working Model
- Onsite
- Job Field
- Data, Application
- Employment Type
- Full Time
- Contract Type
- Permanent employment
- Salary
- 129.700 to 163.800€ gross/year
Job Summary
In this role, you will develop innovative AI/ML models to optimize molecules in drug discovery and lead a team of 25 experts to enhance efficiency and decision-making.
Job Technologies
Your role in the team
- 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 candidates 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 the 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.
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Our expectations of you
Qualifications
- 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.
- 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 maintain a strong external profile: publications, conference presence, or leadership in precompetitive consortia.
- You speak English fluently.
Experience
- 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 bring experience beyond conventional small molecules: PROTACs and molecular glues, macrocycles, peptides, covalent inhibitors, or oligonucleotides.
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What we offer
- Our benefits package is flexible, appreciative, and tailored to your lifestyle, because: What matters to you, matters to us!
- We ensure your financial stability with a competitive salary between €129,700 and €163,800 per year (full-time) plus a variable component and a global equity-based cash plan.
- Your compensation is based on your qualifications, skills, and professional experience.
- Your family is a top priority.
- We offer loving company daycare centers at multiple locations, support in finding childcare, time off for the care of elderly or dependent family members, summer camps for children, and much more.
- We support your professional growth by providing access to learning and development opportunities, training programs through the Bayer Learning Academy, development dialogues, as well as coaching and mentoring programs.
- We promote health awareness and opportunities for self-care through various measures, such as free health checks with the company doctor.
- We embrace diversity by providing an inclusive work environment in which you are welcomed, supported, and encouraged to bring your whole self to work.
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Benefits
Work-Life-Integration
Health, Fitness & Fun
Higher Take-Home Pay
Topics You Will Work On
Job Locations
About Your Employer
Bayer AG
Bayer AG is a globally active company with core competencies in the life science fields of health and nutrition. We develop our products and services for the benefit of people and the planet, and are committed to addressing the global challenges of a constantly growing and aging world population.
Description
- Company Type
- Established Company
- Working Model
- Full Remote, Hybrid, Onsite
- Industry
- Pharmaceutical Sector, Chemical Industry, Biotech
Head of Machine Learning Research
- Salary
- 129.700 to 163.800€ gross/yearEstimated net salary based on the gross salary in the job ad using tax class I.73.686 to 92.536 € net/year · Tax class I
- Location
- Berlin
- Working Model
- Onsite
- Diversity
- Open for all genders
- English Only
- English only required
