Postdoc: Agentic AI for Drug Discovery & Modeling

Aimlroles; South San Francisco (CA); On-site; USD 82,000 - 92,000; Full time

Benefits offered by this job

Annual bonus

Long-term incentive

Comprehensive benefits

Job summary

Merck & Co., Inc. in South San Francisco is seeking a Postdoctoral Research Fellow in Modeling & Informatics within Discovery Chemistry. The role focuses on agentic AI for drug discovery, leveraging high-performance computing and internal data assets to accelerate predictive modeling workflows.

The fellow will design AI benchmarks, develop independent AI agent frameworks, and publish findings at conferences and in journals, contributing to breakthrough pharmaceutical research.

Qualifications

• Must currently hold a PhD OR receive a PhD no later than spring 2027.
• PhD in ML, CS, computational chemistry, cheminformatics, chemical/biomedical eng, applied math, or related field.
• Experience building, training, and evaluating ML models in Python; strong publication record.

Responsibilities

• Design, execute and interpret AI/ML benchmarks on drug discovery data.
• Develop independent AI agent frameworks for modeling in pharma.
• Refine AI workflows for transparency, robustness, and decision-making.
• Analyze complex drug discovery datasets using statistical and ML tools.
• Present findings in internal and external venues and journals.

Skills

Machine learning

Cheminformatics

Computational chemistry

Python

Statistical analysis

Education

PhD in Machine Learning, Computer Science, Computational Chemistry, Cheminformatics, Chemical or Biomedical Engineering, Applied Mathematics, or related field

Tools

PyTorch

MLflow

RDKit

LangChain

Job description

Merck & Co., Inc. in South San Francisco is seeking a Postdoctoral Research Fellow in Modeling & Informatics within Discovery Chemistry. The role focuses on agentic AI for drug discovery, leveraging high-performance computing and internal data assets to accelerate predictive modeling workflows.

The fellow will design AI benchmarks, develop independent AI agent frameworks, and publish findings at conferences and in journals, contributing to breakthrough pharmaceutical research.