Molecular AI Scientist: Drug Discovery & Graph ML

Gaddr; United States; On-site; USD 180,000 - 240,000; Full time

Job summary

Marlabs Inc. is seeking an AI Scientist – Molecular Machine Learning to design and deploy advanced AI/ML models for molecular property prediction, generation, and drug discovery. You will apply graph neural networks, geometric learning, and generative AI to complex chemical datasets, collaborating with chemists to translate problems into impactful AI solutions.

The role requires a Ph.D. and strong expertise in PyTorch/JAX, RDKit, and molecular modeling, with a track record of building scalable,

Qualifications

• Ph.D. in Computer Science, AI/ML, Computational Chemistry, Cheminformatics, Data Science, Physics, or a related technical or scientific discipline.
• Hands-on expertise with PyTorch and/or JAX, including developing, training, evaluating, and optimizing deep learning models.
• Demonstrated experience with Graph Neural Networks, Graph Transformers, geometric deep learning, and generative AI for molecular applications.
• Strong Python programming and cheminformatics experience, including RDKit or comparable toolkits.

Responsibilities

• Design, develop, train, and evaluate deep learning models for molecular property prediction, molecular generation, and drug discovery.
• Build molecular AI solutions using Graph Neural Networks, Graph Transformers, and geometric deep learning.
• Develop scalable AI/ML workflows using Python, PyTorch and/or JAX, optimizing accuracy and efficiency.
• Create molecular datasets and cheminformatics workflows using RDKit and related tools.
• Collaborate with computational chemists and drug discovery scientists to translate problems into AI/ML approaches.

Skills

PyTorch

JAX

Graph Neural Networks

Python

Molecular ML

Education

Ph.D. in Computer Science or related field

Tools

RDKit

Schrödinger

MOE

GROMACS

Job description

Marlabs Inc. is seeking an AI Scientist – Molecular Machine Learning to design and deploy advanced AI/ML models for molecular property prediction, generation, and drug discovery. You will apply graph neural networks, geometric learning, and generative AI to complex chemical datasets, collaborating with chemists to translate problems into impactful AI solutions.

The role requires a Ph.D. and strong expertise in PyTorch/JAX, RDKit, and molecular modeling, with a track record of building scalable,