Associate Director, AI/ML for Large Molecule Design

Takeda Pharmaceutical Co.; Boston (MA); On-site; USD 154,000 - 243,000; Full time

Job summary

Takeda’s AI/ML organization in the Boston area seeks an innovative AI/ML Associate Director to apply AI across large molecule drug discovery, including antibodies, bispecifics, ADCs, and other modalities. You will join a multidisciplinary team to embed computational methods within drug programs and shape methodological roadmaps.

The role emphasizes mentoring scientists, partnering with senior stakeholders, and advancing AI‑driven discovery with strategic autonomy in program teams.

Qualifications

• PhD with 6+ years of relevant experience (or MS 12+, BS 14+).
• Proven track record in ML models for chemical/biological data; AI/ML-enabled molecular generation and affinity prediction.
• Experience modeling antibody/ antigen sequence, structure and interaction.
• Proficiency in Python and cloud computing.
• Strong analytical and problem‑solving skills with creative, collaborative mindset.

Responsibilities

• Develop and implement AI/ML methods for de novo biologics design across modalities.
• Develop, implement, and deploy ML algorithms for multi‑objective optimization of antibodies and biologics.
• Build tools to integrate Design‑Predict‑Make‑Confirm cycles with scalable data generation.
• Innovate predictive models for protein design and developability using large‑scale data sources.
• Stay abreast of NLP, ML, and generative AI to create new discovery tools.
• Communicate complex ideas effectively to technical and non‑technical audiences.

Skills

Python

Cloud computing

Analytical skills

Communication

Learning agility

Entrepreneurial mindset

Problem-solving

ML architectures

Education

PhD degree (or equivalent)

MS degree

BS degree

Tools

LLMs

Diffusion models

Flow-matching

Bayesian optimization

GNNs

Job description

Takeda’s AI/ML organization in the Boston area seeks an innovative AI/ML Associate Director to apply AI across large molecule drug discovery, including antibodies, bispecifics, ADCs, and other modalities. You will join a multidisciplinary team to embed computational methods within drug programs and shape methodological roadmaps.

The role emphasizes mentoring scientists, partnering with senior stakeholders, and advancing AI‑driven discovery with strategic autonomy in program teams.