Head of ML Research: Molecule Design Leader

Bayer; Cambridge (MA); On-site; USD 177,000 - 266,000; Full time

Benefits offered by this job

Health care

Vision care

Dental care

Retirement plan

Paid time off

Job summary

Bayer is seeking a hands-on strategic leader to advance ML-enabled molecular design across our drug discovery portfolio in Cambridge, MA. You will co-own the multi-year technical roadmap, build and lead a ~25-person team, and ensure ML capabilities translate into better project decisions and faster nomination progress.

Required are a PhD in a molecular science/ML field and deep expertise in modern ML for molecules (GNNs, transformers, generative models, Bayesian optimization, and active

Qualifications

• PhD in computational chemistry or related field with depth in molecular science and ML
• Deep, current expertise across ML for molecules: GNNs, transformers, generative approaches, Bayesian optimization and active learning, transfer learning on sparse data, uncertainty quantification

Responsibilities

• Co-own the vision, roadmap, and investment case for ML-driven molecule design across small molecules and emerging modalities.
• Make build/buy/partner decisions for generative design, property prediction, structure-based ML, and synthesis planning; evaluate foundation models and external platforms with rigor.
• Set the standard for model validation, benchmarking, and reporting of failure modes.
• Partner with Drug Discovery Sciences to embed ML into live programs from hit identification through nomination.
• Co-own program-level design goals with chemistry leads: potency, selectivity, ADMET, developability, and IP position.
• Drive active learning and closed-loop DMTA cycles, including integration with high-throughput and automated synthesis where available.
• Ensure models are delivered as reliable, supported products that chemists actually use.
• Direct development of core capabilities: ADMET and property predictors, generative and de-novo design, retrosynthesis and synthetic accessibility, and structure-based ML.
• Work with data engineering to secure assay, structural, and DMTA data foundation; curation, provenance, harmonization across assays and sites; feedback capture.
• Establish MLOps practice: versioning, reproducibility, monitoring, and documentation.
• Build, lead, and develop a team of approximately 25 spanning ML research, computational chemistry, and ML engineering.
• Own budget, vendor relationships, and external collaborations with academic groups and biotech partners.
• Represent the function to R&D leadership and translate technical capability into portfolio impact.
• Contribute to the scientific community through publications and pre-competitive collaboration.

Skills

ML for molecules

Graph neural networks

Transformers

Generative models

Bayesian optimization

Active learning

Uncertainty quantification

Education

PhD in computational chemistry / cheminformatics / structural biology / biophysics / computer science

MSc with equivalent depth of experience

Job description

Bayer is seeking a hands-on strategic leader to advance ML-enabled molecular design across our drug discovery portfolio in Cambridge, MA. You will co-own the multi-year technical roadmap, build and lead a ~25-person team, and ensure ML capabilities translate into better project decisions and faster nomination progress.

Required are a PhD in a molecular science/ML field and deep expertise in modern ML for molecules (GNNs, transformers, generative models, Bayesian optimization, and active