Head of AI/ML Research

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Job Description

Position Overview

We are seeking an innovative and dynamic leader to spearhead our emerging research efforts in AI/ML-driven drug discovery with an initial focus on large molecule design. This role will build and lead a multidisciplinary team focused on integrating advanced computational methods with cutting-edge experimental strategies to drive breakthrough discoveries in large molecule therapeutics and deepen our understanding of disease biology. The ideal candidate will have a strong background in computational biology, machine learning, and structural modeling, combined with proven leadership in a research environment.

Key Responsibilities

Strategic Research Leadership

Develop and execute a research strategy that leverages AI/ML to advance our drug discovery efforts with specific focus on de novo design and optimization of large molecules.

Stay abreast of emerging trends and technologies in AI/ML and their application to pharmaceutical research, including foundation models for protein design, diffusion-based modeling approaches, protein ligand co-folding, generative chemistry, and AI-driven target discovery.

Serve as a central hub connecting AI/ML methodological expertise with domain-specific needs across Computational Science and Data Strategy teams, enabling synergistic collaborations that accelerate innovation

Drive integration of the modeling pipelines with internal data foundation platforms, building a continuous test-and-learn pipeline through experimental validation by collaborating across scientific disciplines and therapeutic areas

Team Building and Management

Recruit, mentor, and manage a high-performing, cross-disciplinary research team focused on the development and implementation of state-of-the-art AI/ML methodologies with an initial focus on computational protein design.

Foster a collaborative, innovative, and inclusive team culture that encourages creative problem-solving and cross-functional collaboration.

Provide regular performance feedback, career development, and guidance to team members.

Project and Program Management

Oversee the planning, execution, and timely delivery of research projects, ensuring alignment with strategic milestones and corporate objectives.

Ensure robust project management practices are in place, including risk assessment, progress tracking, and resource allocation.

Design partnership models where computational biology teams provide domain expertise while the AI/ML team delivers advanced methodological solutions, creating force-multiplying collaborations

Scientific Collaboration and Communication

Champion AI/ML approaches across computational sciences and Research, building cross-functional communities of practice.

Present research findings and strategic updates to internal stakeholders, senior management, and at external scientific conferences.

Establish and nurture collaborative relationships with academic institutions, technology partners, and industry experts.

Contribute to the preparation of patent filings and scientific manuscripts.

Communicate and explain the strengths and weaknesses of complex computational models and ML techniques to diverse scientific audiences.

Innovation and Continuous Improvement

Drive the development and adoption of novel computational tools and methodologies to enhance our capabilities in computational biology, target discovery, large molecule design and structural modeling.

Design effective strategies for implementing multimodal AI systems that integrate sequence, structure, and functional data for therapeutic candidate optimization.

Evaluate and integrate emerging software and hardware solutions to support advanced AI/ML research initiatives.

Qualifications

• Ph.D. in computer science, statistics, computational biology, or a related field with a focus on machine learning. 15+ years experience , or
  MS with 21+ years experience, or BS with 23+ years experience 
• 10+ years of research experience in AI/ML, computational drug design, structural modeling, or related disciplines within the pharmaceutical or biotechnology industry.
• Demonstrated success leading multidisciplinary research projects from conception through to impactful outcomes.
• Proven track record of scientific publications and presentations in relevant fields.
• Demonstrated expertise in machine learning algorithms, deep learning architectures, transformer-based models, and statistical modeling as applied to molecular design and developability.
• Strategic vision for integrating foundation models (e.g., ESM, AlphaFold) into drug discovery workflows with demonstrated impact on therapeutic programs.
• Proven track record in developing machine learning models for antibody design, protein–ligand co-folding, and/or related structural modeling approaches.
• Proven ability to bridge methodological AI expertise with domain-specific biological knowledge, creating collaborative environments that produce synergistic outcomes.
• Proficiency with programming languages (e.g., Python, R, C++) and ML frameworks (e.g., PyTorch, Tensorflow) with experiencing scaling computational infrastructure for large model training in cloud environments.
• Exceptional leadership, project management, and communication skills, with ability to translate complex computational insights to diverse scientific audiences and align with therapeutic portfolio priorities and R&D objectives.
• Strong problem-solving aptitude and strategic thinking with an entrepreneurial mindset.

Takeda Compensation and Benefits Summary

We understand compensation is an important factor as you consider the next step in your career. We are committed to equitable pay for all employees, and we strive to be more transparent with our pay practices.

For Location:

Boston, MA

U.S. Base Salary Range:

$208,200.00 - $327,140.00

EEO Statement

Takeda is proud in its commitment to creating a diverse workforce and providing equal employment opportunities to all employees and applicants for employment without regard to race, color, religion, sex, sexual orientation, gender identity, gender expression, parental status, national origin, age, disability, citizenship status, genetic information or characteristics, marital status, status as a Vietnam era veteran, special disabled veteran, or other protected veteran in accordance with applicable federal, state and local laws, and any other characteristic protected by law.

Locations

Boston, MA

Worker Type

Employee

Worker Sub-Type

Regular

Time Type

Full time

Job Exempt

YesIt is unlawful in Massachusetts to require or administer a lie detector test as a condition of employment or continued employment. An employer who violates this law shall be subject to criminal penalties and civil liability.