Molecular ML AI Scientist — Remote (USA)

Marlabs; United States; Remote; USD 140,000 - 190,000; Full time

Job summary

Marlabs is hiring 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, GNNs, transformers, and generative AI to complex molecular data, collaborating with computational and medicinal chemists on high-impact projects.

The ideal candidate has a PhD and strong model development expertise in chemistry-related AI, with experience in RDKit and Python.

Qualifications

• PhD in a relevant technical or scientific discipline with molecular/AI experience.
• Hands-on PyTorch and/or JAX for model development and optimization.
• Expertise in GNNs, Graph Transformers, geometric deep learning, and generative AI for molecules.
• Strong Python and cheminformatics skills, with RDKit experience.
• Experience applying AI/ML to molecular property prediction, generation, or drug discovery.

Responsibilities

• Design, train, and evaluate deep learning models for molecular property prediction and drug discovery.
• Build molecular AI solutions using GNNs, Graph Transformers, and diffusion/generative techniques.
• Develop scalable AI workflows in Python with PyTorch/JAX, optimize for accuracy and efficiency.
• Assemble molecular datasets and cheminformatics workflows using RDKit.
• Collaborate with chemists to translate problems into AI/ML approaches.
• Evaluate models with rigorous experimentation and reproducible research practices.

Skills

PyTorch / JAX

Graph Neural Networks

Geometric deep learning

Python programming

RDKit

Molecular ML applicability

Education

Ph.D. in Computer Science / AI / Computational Chemistry / Cheminformatics / Data Science

Tools

RDKit

Schrödinger

MOE

GROMACS

OpenMM

Job description

Marlabs is hiring 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, GNNs, transformers, and generative AI to complex molecular data, collaborating with computational and medicinal chemists on high-impact projects.

The ideal candidate has a PhD and strong model development expertise in chemistry-related AI, with experience in RDKit and Python.