Computer Science Data Jobs in Pennsylvania (NOW HIRING)

Job Description

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.

Key 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 teamsof 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 AIwithin 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.

Required qualifications

• 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.

Preferred qualifications

• Demonstrated publication record applying AI/ML to life sciences or toxicology.

• Experience with probabilistic/Bayesian modeling, uncertainty quantification, or causal inference.

• Prior experience designing agentic systems, human-in-the-loop workflows, or using reinforcement learning for agent behavior control.

• Prior experience working in regulated environments or developing regulator-ready models.

Required Skills:

Preferred Skills:

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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:

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The salary range for this role is

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 https://jobs.merck.com/us/en/compensation-and-benefits.

You can apply for this role through https://jobs.merck.com/us/en (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

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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.

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