Senior Data Scientist, Agentic AI and Machine Learning

Job Description We are seeking an exceptional Agentic AI and Machine Learning expert for the position of Senior Scientist, Data Science within our Pharmacokinetics, Dynamics, Metabolism, and Bioanalytics (PDMB) department. This role is responsible for the development, benchmarking, deployment and integration of world class agentic AI and Machine Learning in PDMB. It requires partnering closely with world-class scientists and pioneering the use of cutting-edge AI/ML innovations that augment scientific insight, streamline workflows and improve decision-making across the drug development lifecycle to advance transformative medicines. The ideal candidate will have a strong technical background, a willingness to collaborate with stakeholders, and an aptitude for speaking the languages of science, technology and business strategy to deliver “human in the loop” AI/ML. You will be responsible for further augmenting critical partnerships with stakeholders in internal R&D functions, and with internal and external partners. This role is central to our mission, requiring you to exhibit cross-functional teamwork, strong partnering skills, creativity and scientific rigor to integrate cutting-edge AI and ML to create insight and efficiency across our R&D portfolio - and help deliver transformative medicines for patients. Key Responsibilities: Stakeholder Partnership & Leadership Act as a trusted technical partner to DMPK scientists, clinical pharmacologists, statisticians, clinicians, and research leaders. Facilitate cross-functional alignment, and translate scientific and operational needs into clear AI/ML solution requirements. Communicate clearly with both technical and non‑technical audiences, explaining capabilities, limitations, and trade-offs. AI Agent Design & Deployment Design, develop, benchmark and deploy AI agents to support PDMB and clinical workflows, including: automated report generation, quality evaluation and consistency checks, process monitoring and deviation detection, scheduling, prioritization, and alerting systems. Apply agent development frameworks and architectures (e.g., tool-using agents, workflow agents, human-in-the-loop systems). Integrate agents and ML methods into existing R&D platforms, laboratory systems, data lakes, and clinical data environments. Machine Learning & Modeling Develop and apply machine learning and deep learning models for DMPK and clinical applications, including: Build and evaluate simulation and hybrid ML–mechanistic models to support decision-making in discovery and development and apply best practices in model validation, benchmarking, uncertainty estimation, and performance monitoring. Benchmarking, Monitoring & Governance Define benchmarks and success metrics for AI agents and ML models, including scientific quality, operational efficiency, and user adoption. Implement ongoing monitoring for model drift, data quality, agent behavior, and downstream impact. Contribute to responsible AI practices, including transparency, reproducibility, governance, and compliance with GxP considerations. Business Impact & ROI Analysis Define and track value metrics such as time savings, cost avoidance, throughput improvements, and decision quality. Quantify and communicate return on investment (ROI) and business impact from deployed AI and ML solutions. Support prioritization of AI initiatives based on scientific impact, feasibility, and value creation. Technical Skills Strong foundation in machine learning algorithms, including deep learning, supervised/unsupervised learning, and time-series or sequence modeling. Experience with foundation models (e.g., large language models, multimodal models) and techniques for adaptation (prompting, fine-tuning, retrieval-augmented generation). Practical experience with AI agent frameworks, orchestration, and tool integration. Expertise in model evaluation and benchmarking, including offline metrics and real-world performance monitoring. Proven ability to work with large-scale, heterogeneous datasets (biological, chemical, clinical, operational). Proficiency in Python and modern ML/data science tooling; experience with scalable data and model deployment environments. Collaboration & Leadership Skills Demonstrated strength in stakeholder management and influencing without authority. Experience driving consensus in cross-functional teams spanning science, engineering, and operations. Ability to independently lead initiatives from problem definition through deployment and impact measurement. Strong written and verbal communication skills. NOTE: This role is located in South San Francisco, CA; Boston, MA or West Point, PA based on candidate preference. QUALIFICATIONS: Education: Master’s (with 3 years) or Ph.D. in Data Science, Computer Science, Computational Chemistry, Bioinformatics, Applied Mathematics or a related quantitative field and relevant experience developing and deploying AI, machine learning or Analytics systems in industry or applied research environments. Required Experience and Skills: Hands-on experience with large language models and agentic AI frameworks (fine-tuning, prompt engineering, multi-agent orchestration, tool use, and API-based production orchestration) required. Proven experience integrating and modeling multimodal datasets (omics, chemical, textual, imaging). Experience in model evaluation and benchmarking. Strong software development skills in Python and familiarity with modern ML frameworks (e.g., PyTorch, TensorFlow), MLOps tools, cloud platforms (AWS preferred), and HPC environments. Experience driving consensus in cross-functional teams spanning science, engineering, and operations. Experience in stakeholder management and influencing without authority. Excellent communication skills; ability to translate complex technical work to domain experts and leadership. Preferred Experience and Skills: Prior experience working in pharmaceutical or biotechnology R&D environments. Familiarity with PK/PD modeling, DMPK assays, and clinical pharmacology concepts. Exposure to GxP-regulated environments and validation considerations for AI/ML systems. Experience deploying AI systems with human-in-the-loop workflows. #EligibleforERP Required Skills: Agentic AI, Agentic Design, Data Modeling, Data Science, Data Visualization, Machine Learning (ML), Machine Learning Methods, Machine Learning Model Development, Python (Programming Language), Report Generation Software, Stakeholder Relationship Management Preferred Skills: Current Employees apply HERE Current Contingent Workers apply HERE US and Puerto Rico Residents Only: Our company is committed to inclusion, ensuring that candidates can engage in a hiring process that exhibits their true capabilities. Please click here if you need an accommodation during the application or hiring process. As an Equal Employment Opportunity Employer, we provide equal opportunities to all employees and applicants for employment and prohibit discrimination on the basis of race, color, age, religion, sex, sexual orientation, gender identity, national origin, protected veteran status, disability status, or other applicable legally protected characteristics. As a federal contractor, we comply with all affirmative action requirements for protected veterans and individuals with disabilities. For more information about personal rights under the U.S. Equal Opportunity Employment laws, visit: EEOC Know Your Rights EEOC GINA Supplement We are proud to be a company that embraces the value of bringing together, talented, and committed people with diverse experiences, perspectives, skills and backgrounds. The fastest way to breakthrough innovation is when people with diverse ideas, broad experiences, backgrounds, and skills come together in an inclusive environment. We encourage our colleagues to respectfully challenge one another’s thinking and approach problems collectively. Learn more about your rights, including under California, Colorado and other US State Acts The salary range for this role is $129,000.00 - $203,100.00 This is the lowest to highest salary we in good faith believe we would pay for this role at the time of this posting. An employee’s position within the salary range will be based on several factors including, but not limited to relevant education, qualifications, certifications, experience, skills, geographic location, government requirements, and business or organizational needs. The successful candidate will be eligible for annual bonus and long-term incentive, if applicable. We offer a comprehensive package of benefits. Available benefits include medical, dental, vision healthcare and other insurance benefits (for employee and family), retirement benefits, including 401(k), paid holidays, vacation, and compassionate and sick days. More information about benefits is available at You can apply for this role through (or via the Workday Jobs Hub if you are a current employee). The application deadline for this position is stated on this posting. San Francisco Residents Only: We will consider qualified applicants with arrest and conviction records for employment in compliance with the San Francisco Fair Chance Ordinance Los Angeles Residents Only: We will consider for employment all qualified applicants, including those with criminal histories, in a manner consistent with the requirements of applicable state and local laws, including the City of Los Angeles’ Fair Chance Initiative for Hiring Ordinance Search Firm Representatives Please Read Carefully Merck & Co., Inc., Rahway, NJ, USA, also known as Merck Sharp & Dohme LLC, Rahway, NJ, USA, does not accept unsolicited assistance from search firms for employment opportunities. All CVs / resumes submitted by search firms to any employee at our company without a valid written search agreement in place for this position will be deemed the sole property of our company. No fee will be paid in the event a candidate is hired by our company as a result of an agency referral where no pre-existing agreement is in place. Where agency agreements are in place, introductions are position specific. Please, no phone calls or emails. Employee Status: Regular Relocation: Domestic/International VISA Sponsorship: Yes Travel Requirements: 10% Flexible Work Arrangements: Hybrid Shift: 1st - Day Valid Driving License: No Hazardous Material(s): N/A Job Posting End Date: 06/10/2026 *A job posting is effective until 11:59:59PM on the day BEFORE the listed job posting end date. Please ensure you apply to a job posting no later than the day BEFORE the job posting end date. Our company is a global health care leader with a diversified portfolio of prescription medicines, vaccines and animal health products. The difference between potential and achievement lies in the spark that fuels innovation and inventiveness; this is the space where we have codified our legacy for over a century. Our success is backed by ethical integrity, forward momentum, and an inspiring mission to achieve new milestones in global healthcare.