Associate Scientist, Postdoctoral Fellow – AI/ML and Agentic AI for Drug Discovery

Job Description

Postdoctoral Research Fellow – Modeling & Informatics

Be a part of the legacy: Postdoctoral Research Fellow Program

Our Research Laboratories' Postdoctoral Research Fellow Program aims to be a best-in-industry program for industrial postdoctoral researchers, designed to provide you with an academic focus in a commercial environment. With the resources, reach, and expertise of a large pharmaceutical company, postdoctoral researchers will be positioned to excel in an institution committed to breakthrough innovation in research and discovery.

Position Overview:

We are seeking a highly motivated scientist to fill a postdoctoral fellowship position in Modeling & Informatics (M&I), within Discovery Chemistry, at our company's Research Laboratories in South San Francisco, California. This is an exciting opportunity to conduct cutting-edge research in agentic artificial intelligence in an industry setting while learning about drug discovery at a high-caliber pharmaceutical company. The successful candidate will have access to high-performance computing resources and extensive internal data assets, collaborate with scientists from different research backgrounds, and apply modern AI/ML methods to automate and accelerate predictive modeling workflows in drug discovery. This role offers the chance to contribute to significant scientific publications and presentations at conferences, while gaining valuable experience in contemporary drug discovery.

Responsibilities include but are not limited to:

- Design, execute, and interpret research that benchmarks standard AI/ML methods across internal and external drug discovery datasets.
- Develop and drive an independent research project to design and evaluate AI agent frameworks for drug discovery modeling.
- Refine agentic AI workflows to improve transparency, robustness, and decision-making.
- Analyze complex drug discovery datasets using appropriate statistical and machine learning tools.
- Present research findings at internal scientific forums, external conferences, and in peer-reviewed scientific journals.

Education Minimum Requirement:

- Must currently hold a PhD OR
- Receive a Ph.D. no later than spring 2027
- Ph.D. in Machine Learning, Computer Science, Computational Chemistry, Cheminformatics, Chemical or Biomedical Engineering, Applied Mathematics, or a related discipline.

Required Experience and Skills:

- Demonstrated expertise in machine learning, cheminformatics, or computational chemistry.
- Strong record of scientific achievement, as evidenced by peer-reviewed publications and presentations.
- Hands-on experience building, training, and rigorously evaluating machine learning models in Python.
- Experience designing, conducting, and interpreting computational experiments, including model benchmarking.
- Strong quantitative and analytical skills, including statistical analysis and data interpretation.
- Ability to work independently while also thriving in a highly collaborative, multidisciplinary environment.
- Excellent oral and written communication skills.

Preferred Experience and Skills:

- Experience with large language models and agentic AI (e.g., LangGraph, LangChain).
- Proficiency with modern ML frameworks and experiment-tracking tools (e.g., PyTorch, MLflow).
- Experience applying graph neural networks, chemical foundation models, or other modern deep learning approaches to molecular or drug discovery data.
- Experience with predictive modeling in drug discovery.
- Experience with cheminformatics tools (e.g., RDKit).
- Experience developing or improving agentic AI systems through feedback, adaptation, or alignment techniques.
- Demonstrated creativity and scientific independence in developing and executing research projects.

The salary range for this role is: $82,000-$92,000

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.

Required Skills:
AI Agents, Artificial Intelligence (AI), Chemical Informatics, Computational Biology, Computational Chemistry, Computational Models, Machine Learning (ML), Python (Programming Language), Statistical Analysis

Preferred Skills:

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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:

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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.

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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.

Employee Status:
Regular

Relocation:
Domestic

VISA Sponsorship:
Yes

Travel Requirements:
10%

Flexible Work Arrangements:
Hybrid

Shift:
Not Indicated

Valid Driving License:
No

Hazardous Material(s):
N/A

Job Posting End Date:
10/19/2026
*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.