Head of ML Research for Molecule Design

Bayer CropScience Limited; New Hanover Township (NJ); On-site; USD 177,000 - 266,000; Full time

Job summary

Bayer is seeking a Head of Machine Learning Research to advance ML-enabled design across our drug discovery portfolio. You will co-own the vision, roadmap, and investments for generative design, structure-based ML, and DMTA cycles, aligning chemistry and biology to accelerate nomination.

As a scientific leader, you will deliver reliable ML products to scientists, drive governance for model validation, and manage external collaborations while growing a team of ~25 across ML research,

Qualifications

• PhD/MSc with demonstrated depth in molecular science and ML.
• Expertise in modern ML for molecules and uncertainty quantification.
• Experience translating ML research into real programs with impact.

Responsibilities

• Define strategy and technical direction for ML-driven molecule design and optimization.
• Lead delivery of models and platforms to accelerate discovery across programs.
• Build and manage a team of ML researchers, computational chemists, and ML engineers (≈25).
• Collaborate with medicinal chemistry and structural biology to embed ML into live projects.

Skills

ML for molecules

GNNs & transformers

SAR interpretation

ADMET & developability

Production-ready ML software

Uncertainty quantification

Leadership in ML research

Education

PhD in computational chemistry / cheminformatics / structural biology

MSc with equivalent depth

Job description

Bayer is seeking a Head of Machine Learning Research to advance ML-enabled design across our drug discovery portfolio. You will co-own the vision, roadmap, and investments for generative design, structure-based ML, and DMTA cycles, aligning chemistry and biology to accelerate nomination.

As a scientific leader, you will deliver reliable ML products to scientists, drive governance for model validation, and manage external collaborations while growing a team of ~25 across ML research,