Senior Principal Scientist (all genders) - Quantum Mechanics and Modeling

Bayer
Location
Wuppertal-Aprath, North Rhine Westfalia, Germany
Job Type
Full-time
Posted
October 3, 2026
Views
6

Job Description

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.

Senior Principal Scientist (all genders) - Quantum Mechanics and Modeling

As a key player in our R&D digital transformation, you will leverage quantum mechanics, physics-based modeling, machine learning and AI to predict molecular properties, design and prioritize compounds across our discovery portfolio. Collaborating closely with medicinal chemists, structural biologists, biologists, and data engineers, you will drive discovery project milestones and advance our digital transformation in R&D. Your role is crucial in shaping the future of drug discovery and development through innovative digital solutions.

YOUR TASKS AND RESPONSIBILITIES

  • You advance drug discovery projects using quantum mechanics, data science, and modeling approaches to enable data‑driven decision‑making.
  • You enable AI‑augmented Design‑Make‑Test‑Analyze cycles by advancing and applying methods for in‑silico compound design and characterization.

-

Applying cutting‑edge quantum mechanics methods to advance drug development and to generate a deep understanding of molecular interactions is central to your function

  • You collaborate closely with experimentalists and internal partners to identify scientific challenges and develop effective solutions.
  • You lead strategic digital initiatives and actively co‑shape the R&D digital strategy.
  • Working closely with the Data Science & AI unit to leverage next‑generation technologies and drive the adoption of digital solutions is a core part of your role
  • You share your skills and knowledge by coaching and teaching others, demonstrating collaborative and supportive behaviors.
  • You contribute to self‑directed teams that work collaboratively and align with Bayer’s leadership standards.

WHO YOU ARE

  • You hold a PhD in quantum chemistry, computational chemistry, chemistry, computer science, or a related discipline, with strong knowledge of organic chemistry.
  • Demonstrated success in an industry setting defines your professional track record, supported by extensive professional experience where you have utilized a diverse range of ligand‑ and structure‑based approaches, including virtual screening, docking, molecular dynamics, binding‑affinity calculations, generative design approaches, and holistic workflows
  • You are proficient in quantum mechanics software such as ORCA and xTB, and you have experience in scripting, programming, and workflow automation
  • You have experience working with AI‑driven DMTA loops in a pharmaceutical setting, as well as practical exposure to computational workflows that integrate AI, modeling, and chemistry
  • You demonstrate high interest in managing high‑performance infrastructure and working with external IT providers
  • You embrace holistic health principles and align your work with the organization’s vision as part of Bayer.
  • Curiosity, creativity, and a strong passion for drug discovery are central characteristics that define you
  • Fluency in English (written and spoken), with strong communication skills and the ability to present complex data clearly and effectively, round off your profile

ADDITIONAL INFORMATION

This position can be filled on a full-time or near full-time (min. 80%) basis.

WHAT WE OFFER

Our benefits package is flexible, appreciative, and tailored to your lifestyle, because: What matters to you, matters to us!

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.

Senior Principal Scientist (all genders) - Quantum Mechanics and Modeling

As a key player in our R&D digital transformation, you will leverage quantum mechanics, physics-based modeling, machine learning and AI to predict molecular properties, design and prioritize compounds across our discovery portfolio. Collaborating closely with medicinal chemists, structural biologists, biologists, and data engineers, you will drive discovery project milestones and advance our digital transformation in R&D. Your role is crucial in shaping the future of drug discovery and development through innovative digital solutions.

YOUR TASKS AND RESPONSIBILITIES

  • You advance drug discovery projects using quantum mechanics, data science, and modeling approaches to enable data‑driven decision‑making.
  • You enable AI‑augmented Design‑Make‑Test‑Analyze cycles by advancing and applying methods for in‑silico compound design and characterization.

-

Applying cutting‑edge quantum mechanics methods to advance drug development and to generate a deep understanding of molecular interactions is central to your function

  • You collaborate closely with experimentalists and internal partners to identify scientific challenges and develop effective solutions.
  • You lead strategic digital initiatives and actively co‑shape the R&D digital strategy.
  • Working closely with the Data Science & AI unit to leverage next‑generation technologies and drive the adoption of digital solutions is a core part of your role
  • You share your skills and knowledge by coaching and teaching others, demonstrating collaborative and supportive behaviors.
  • You contribute to self‑directed teams that work collaboratively and align with Bayer’s leadership standards.

WHO YOU ARE

  • You hold a PhD in quantum chemistry, computational chemistry, chemistry, computer science, or a related discipline, with strong knowledge of organic chemistry.
  • Demonstrated success in an industry setting defines your professional track record, supported by extensive professional experience where you have utilized a diverse range of ligand‑ and structure‑based approaches, including virtual screening, docking, molecular dynamics, binding‑affinity calculations, generative design approaches, and holistic workflows
  • You are proficient in quantum mechanics software such as ORCA and xTB, and you have experience in scripting, programming, and workflow automation
  • You have experience working with AI‑driven DMTA loops in a pharmaceutical setting, as well as practical exposure to computational workflows that integrate AI, modeling, and chemistry
  • You demonstrate high interest in managing high‑performance infrastructure and working with external IT providers
  • You embrace holistic health principles and align your work with the organization’s vision as part of Bayer.
  • Curiosity, creativity, and a strong passion for drug discovery are central characteristics that define you
  • Fluency in English (written and spoken), with strong communication skills and the ability to present complex data clearly and effectively, round off your profile

ADDITIONAL INFORMATION

This position can be filled on a full-time or near full-time (min. 80%) basis.

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 109.800€ and 138.500€ 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.
  • Whether it’s hybrid work models or part-time arrangements: Whenever it is possible, you will have the flexibility to work how, when and where it is best for you.
  • 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 selfcare 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.

Be You. Be Bayer.

#LI-AMSEMEA

#LI-DE

YOUR APPLICATION

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:           ​​ ​   Germany : North Rhine Westfalia : Wuppertal-Aprath​

​​Division: ​               Pharmaceuticals​

Reference Code:  863674​

Frequently Asked Questions

Where is the job located, and is it remote/hybrid/on-site?
The position is located in Wuppertal-Aprath, North Rhine Westfalia, Germany. Bayer offers a hybrid work model, providing the flexibility to work how, when, and where it is best for you whenever possible.
What are the key responsibilities of this role?
You will advance drug discovery projects using quantum mechanics, data science, and modeling. Key tasks include enabling AI-augmented Design-Make-Test-Analyze cycles, collaborating with experimentalists, leading strategic digital initiatives, co-shaping the R&D digital strategy, and coaching others.
What qualifications and experience are required?
You must hold a PhD in quantum chemistry, computational chemistry, chemistry, computer science, or a related discipline. You need extensive industry experience in ligand- and structure-based approaches, proficiency in quantum mechanics software like ORCA and xTB, experience with AI-driven DMTA loops, and fluency in English.
What is the salary range for this position?
The competitive salary is between 109.800€ and 138.500€ per year for full-time, based on your qualifications, skills, and experience. This is supplemented by a variable component and a global equity-based cash plan.
What benefits does Bayer offer?
Bayer offers flexible hybrid and part-time options (minimum 80%), childcare support (including company daycare and summer camps), professional development through the Bayer Learning Academy, coaching, mentoring, and health initiatives like free health checks with the company doctor.

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Job Information

Source: manual
AI Relevance: 85/100 (Highly relevant)
Remote Type: onsite
Allowed Locations: Worldwide
Skills & Tags:
bayer machine learning drug discovery data science

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