Research Scientist Quantum Chemistry for Molecular Machine Learning (m/f/d)

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At Bayer we’re visionaries, driven to solve the world’s toughest challenges and striving for a world where ,Health for all, Hunger for none’ is no longer a dream, but a real possibility. We’re doing it with energy, curiosity and sheer dedication, always learning from unique perspectives of those around us, expanding our thinking, growing our capabilities and redefining ‘impossible’. There are so many reasons to join us. If you’re hungry to build a varied and meaningful career in a community of brilliant and diverse minds to make a real difference, there’s only one choice.

Research Scientist Quantum Chemistry for Molecular Machine Learning (m/f/d)

The Computational Molecular Design group within Bayer is looking for a highly creative and motivated scientist (m/f/d) with expertise in quantum chemistry and machine learning to join Bayer Pharmaceuticals in Wuppertal, Germany. The successful applicant will be part of a cross-functional and cross-divisional team within the R&D organization and will contribute to the implementation of novel approaches combining quantum chemical calculations and machine learning techniques for the prediction of molecular properties.


In this role, we expect you to:

  • Be an active member of a highly interdisciplinary research team
  • Benchmark state-of-the art quantum chemistry methods (with focus on density-functional theory) for molecules in gas phase and periodic environments
  • Develop machine learning potentials based on quantum chemistry data for the optimization of molecules / identification of relevant conformer ensembles
  • Develop property prediction models based on 3D descriptors
  • Design, compose and deliver presentations and publications
  • Collaborate and interact with an international, interdisciplinary, and cross-divisional team comprising experts from computational chemistry, applied mathematics, and machine learning


  • PhD in computational chemistry/biology/physics, machine learning, data science, mathematics, or a related field with strong experience in quantum mechanics, high-performance computing, and machine learning techniques
  • Familiarity and good understanding of state-of-the-art quantum mechanics methods (for gas phase and periodic systems; with implicit and explicit solvents), using codes such as ORCA, CP2K, and FHIaims.
  • Experience with machine learning applied to molecular systems, experience with the development of QM-based machine learning potentials is a big plus
  • Knowledge of organic chemistry and willingness to further develop expertise in chemistry, drug discovery and pharmacokinetics
  • Combining strong theoretical and analytical skills and programming experience (Python)
  • Excellent written and verbal communication skills (English) in an interdisciplinary environment

The position is limited to 2 years and funded through a Bayer Life Science Collaboration grant program, which promotes state-of-the-art research within the global Bayer organization with a special focus on cross-divisional exchange.


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.

Bayer welcomes applications from all individuals, regardless of race, national origin, gender, age, physical characteristics, social origin, disability, union membership, religion, family status, pregnancy, sexual orientation, gender identity, gender expression or any unlawful criterion under applicable law. We are committed to treating all applicants fairly and avoiding discrimination.

Location: ​​ ​ Wuppertal-Aprath​

​​Division: ​ Pharmaceuticals​

Reference Code: 476485​

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