# Head of Machine Learning Research

**Company**: Pharmaceuticals
**Location**: Whippany, New Jersey
**Experience**: senior
**Job type**: full-time
**Salary**: $177,400.00 - $266,200.00
**Category**: IT
**Industry**: Healthcare

**Apply**: https://talent.bayer.com/careers/job/562949978517907?utm_source=yubhub.co&utm_medium=jobs_feed&utm_campaign=apply
**Canonical**: https://yubhub.co/jobs/job_5549b048-d34

## Description

At Bayer, we're visionaries driven to solve the world's toughest challenges and strive for a world where 'Health for all, Hunger for none' is a reality.

We are seeking a scientific and technical leader to advance machine learning–enabled molecular design across our drug discovery portfolio. As a member of the Data Science & AI leadership team, you will define and deliver the models, platforms, and ways of working that shorten design–make–test–analyze cycles and improve the quality of molecules progressing toward nomination.

**Responsibilities:**

- Co-own the vision, roadmap, and investment case for ML-driven molecule design and multi-parameter optimization across small molecules and emerging modalities.

- Make build/buy/partner decisions across generative design, property prediction, structure-based ML, and synthesis planning.

- Set the standard for how models are validated, benchmarked prospectively, and retired.

- Partner with Drug Discovery Sciences to embed ML into live programs from hit identification through candidate nomination.

- Co-own program-level design goals with chemistry leads.

- Drive active learning and closed-loop DMTA cycles.

- Ensure models are delivered as reliable, supported products that chemists actually use.

- Direct development of core capabilities.

- Work with data engineering to secure the assay, structural, and DMTA data foundation.

- Establish MLOps practice.

- Build, lead, and develop a team of approximately 25 spanning ML research, computational chemistry, and ML engineering.

- Own budget, vendor relationships, and external collaborations.

- Represent the function to R&D leadership.

**Requirements:**

- PhD in computational chemistry, cheminformatics, structural biology, biophysics, computer science, or a related field.

- Deep, current expertise across modern ML for molecules.

- Working command of the discovery domain.

- Demonstrated impact on real programs.

- Proven ability to partner with medicinal chemists and structural biologists.

- Track record of delivering software or models into production use.

**Preferred Qualifications:**

- 12+ years of relevant experience.

- Experience with modalities beyond conventional small molecules.

- Familiarity with lab automation.

- Experience evaluating or deploying large-scale pretrained models.

- Prior experience in a large matrixed pharma R&D organization.

**Benefits:**

- Salary between $177,400.00 - $266,200.00.

- Additional compensation may include a bonus or commission.

- Health care, vision, dental, retirement, PTO, sick leave, etc.

## Skills

### Required
- machine learning
- computational chemistry
- cheminformatics
- structural biology
- biophysics
- computer science

### Nice to have
- graph neural networks
- transformers
- generative approaches
- Bayesian optimization
- active learning

---

Source: [Apply at talent.bayer.com](https://talent.bayer.com/careers/job/562949978517907?utm_source=yubhub.co&utm_medium=jobs_feed&utm_campaign=apply)