Molecular AI Scientist: Graph ML for Drug Discovery

Marlabs; San Diego (CA); On-site; USD 180,000 - 240,000; Full time

Job summary

Marlabs, a global AI and Digital Solutions Consulting firm, seeks an AI Scientist – Molecular Machine Learning to design and develop advanced AI/ML models for molecular property prediction, generation, and drug discovery. You will apply deep learning, graph neural networks, geometric learning, transformers, and generative AI to complex molecular datasets with chemists to drive discovery.

The candidate is an AI/ML-first scientist with strong model development skills and experience applying ML to

Qualifications

• Ph.D. in Computer Science, AI/ML, Computational Chemistry, Cheminformatics, Data Science, Physics, or related field with relevant experience applying AI/ML to molecular problems.
• Strong hands-on experience with PyTorch and/or JAX, including developing, training, and evaluating deep learning models.
• Demonstrated experience with Graph Neural Networks, Graph Transformers, geometric deep learning, and generative AI for molecular design or property prediction.
• Strong Python programming and cheminformatics experience, including RDKit or comparable toolkits.
• Experience applying AI/ML to molecular property prediction, molecular generation, drug discovery, or related molecular science applications.
• Experience in Linux and HPC environments; exposure to Schrödinger, MOE, GROMACS, OpenMM is valuable.

Responsibilities

• Design, develop, train, and evaluate deep learning models for molecular property prediction, generation, and drug discovery.
• Build molecular AI solutions using GNNs, Graph Transformers, geometric deep learning, and generative modeling.
• Develop scalable AI/ML workflows using Python, PyTorch and/or JAX, optimizing for accuracy and efficiency.
• Manage molecular datasets and cheminformatics workflows using RDKit, including data prep and feature generation.
• Develop generative modeling approaches for de novo molecular design and lead optimization.
• Collaborate with chemists to translate problems into AI/ML approaches and derive insights for discovery programs.
• Evaluate and improve models with rigorous experimentation and reproducible research practices.

Skills

PyTorch

JAX

Graph Neural Networks

Graph Transformers

Deep learning

Python

RDKit

Cheminformatics

Linux HPC

Education

Ph.D. in Computer Science

Tools

RDKit

Schrödinger

MOE

GROMACS

OpenMM

Job description

Marlabs, a global AI and Digital Solutions Consulting firm, seeks an AI Scientist – Molecular Machine Learning to design and develop advanced AI/ML models for molecular property prediction, generation, and drug discovery. You will apply deep learning, graph neural networks, geometric learning, transformers, and generative AI to complex molecular datasets with chemists to drive discovery.

The candidate is an AI/ML-first scientist with strong model development skills and experience applying ML to