Senior AI Scientist: Molecular Design & Informatics

Merck & Co., Inc; United States; Remote; USD 160,000 - 251,000; Full time

Job summary

Merck & Co., Inc in South San Francisco seeks a highly motivated computational scientist to advance AI/ML-driven drug design within DMTA. You will develop algorithms, evaluate models, and collaborate with medicinal chemistry teams to generate and prioritize molecular hypotheses.

The role demands deep expertise in AI for chemistry, strong Python programming, and publication track records. This on-site position offers opportunities to shape scalable workflows and contribute to cutting-edge

Qualifications

• Two years hands-on experience developing, training, and evaluating DL models with PyTorch, JAX, or similar.
• Broad competency in modern data science.
• Research applying DL to chemistry or biophysics problems.
• Experience with agentic AI frameworks.
• Track record of publications in peer‑reviewed journals.
• Strong Python for scientific programming on Linux HPC.
• Excellent written and oral communication skills.

Responsibilities

• Develop novel AI/ML algorithms for representation, prediction, generation, reasoning, and decision-making.
• Rigorously evaluate AI/ML methods against benchmarks with scientific validity and robustness.
• Apply deep-learning approaches to molecular discovery combining ML with biophysical understanding.
• Create agentic workflows integrating models, data, simulations, SAR, and literature.
• Collaborate with medicinal and computational chemistry teams on design and prioritization.
• Build reproducible workflows and deploy methods across computational platforms.

Skills

Agentic AI

Applied Mathematics

Artificial Intelligence

Chemistry

Computational Chemistry

Data Modeling

Data Science

Deep Learning

LangChain

LangGraph

Linux

Machine Learning

Molecular Modeling

Python

Education

Bachelor's degree (with 7+ years)

Master's degree (with 4+ years)

Ph.D. (or completion by June 2027)

Engineering, Computer Science, ML, Chemistry, Computational Chemistry, Biophysics, Applied Mathematics or related discipline

Tools

RDKit

PyTorch

Linux

Job description

Merck & Co., Inc in South San Francisco seeks a highly motivated computational scientist to advance AI/ML-driven drug design within DMTA. You will develop algorithms, evaluate models, and collaborate with medicinal chemistry teams to generate and prioritize molecular hypotheses.

The role demands deep expertise in AI for chemistry, strong Python programming, and publication track records. This on-site position offers opportunities to shape scalable workflows and contribute to cutting-edge