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About the Role

The Computational Toxicology Group within Nonclinical Drug Safety (NDS) seeks a senior AI/ML scientist to drive the development and deployment of next-generation computational toxicology capabilities. This role will combine advanced machine learning, foundation model engineering, and domain expertise to accelerate safer drug discovery and support regulatory-ready New Approach Methodologies (NAMs). The successful candidate will lead cross-functional projects, deliver production-grade models and agentic systems, and help establish governance and MLOps practices that ensure reproducibility, transparency, and ethical AI use in preclinical research.

Responsibilities

Lead deployment of advanced AI/ML solutions (multimodal transformers, graph or sequence models, Bayesian/probabilistic approaches) for toxicity prediction and translational safety applications.
Design and implement agentic AI systems tailored to toxicology use cases.
Specialize in the fine-tuning and alignment of foundation models for toxicology domain-specific applications and supporting new approach methods (NAMs).
Drive collaboration with cross-functional teams of toxicologists, computational scientists, biologists, and chemists to ensure explainability, reproducibility, and address specific "context of use" regulatory requirements for safety assessments.
Champion best practices in model governance, and responsible AI within a regulated environment, helping to establish frameworks for responsible and ethical AI deployment in preclinical research.
Present and communicate science in key internal and external toxicology forums.

Requirements

Ph.D. or M.S. in Computer Science, Computational Biology, Computational Chemistry, Bioinformatics, Statistics, or related field.
0+ years post-PhD or 3+ years post-MS experience developing and deploying AI/ML models.
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).
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.
Excellent communication skills; ability to translate complex technical work to domain experts and leadership.

Skills

Computational Biology
Computational Chemistry
Data Engineering
Data Modeling
Data Science
Data Visualization
Environmental Toxicology
Foundation Engineering
Large Language Models (LLMs)
Machine Learning (ML)
Machine Learning Operations
Prompt Engineering
Regulatory Requirements
Software Development
Stakeholder Relationship Management
Toxicology
Uncertainty Quantification

Location

Domestic/International

Work Type

Hybrid

Experience Level

Senior

Education Level

Ph.D.
M.S.

Salary/Compensations

$129,000.00 - $203,100.00

Benefits

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
Annual bonus and long-term incentive, if applicable

About the Company

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 place, introductions are position specific. Please, no phone calls or emails.

Equal Opportunity

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
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