AI/ML Scientist for Molecular Design & Drug Discovery

Marlabs Inc.; United States; Remote; USD 120,000 - 170,000; Full time

Job summary

Marlabs Inc. in the United States is seeking a Computational Chemistry & AI/ML Scientist to advance molecular design and predictive modeling using advanced AI/ML methods and computational chemistry workflows.

You will design and deploy graph neural networks, transformers, generative AI models, and quantum simulations, collaborating with multidisciplinary teams to accelerate drug discovery. The role requires a Ph.D.

Qualifications

• Ph.D. in Computational Chemistry or related field with 1–3 years of experience in computational chemistry/AI/ML.
• Strong expertise in deep learning and AI/ML frameworks (PyTorch, JAX, graph nets, transformers).
• Hands-on AI/ML model development for molecular property prediction and drug discovery.

Responsibilities

• Design, develop, and deploy AI/ML models for molecular design and property prediction.
• Apply computational chemistry methods such as modeling and dynamics to support research.
• Build generative AI workflows for de novo design and lead optimization.
• Develop cheminformatics pipelines, datasets, and model validation using Python.
• Collaborate with cross-disciplinary teams to evaluate models and inform decisions.
• Deploy scalable workflows in cloud/HPC environments and improve capabilities.

Skills

Graph neural networks

Transformers

Generative AI

Bayesian optimization

Python

HPC environments

Chemoinformatics

Education

Ph.D. in Computational Chemistry

Tools

Schrödinger Suite

MOE

AMBER

GROMACS

NAMD

PyMOL

VMD

RDKit

Scikit-learn

Pandas

NumPy

TensorFlow

PyTorch

Job description

Marlabs Inc. in the United States is seeking a Computational Chemistry & AI/ML Scientist to advance molecular design and predictive modeling using advanced AI/ML methods and computational chemistry workflows.

You will design and deploy graph neural networks, transformers, generative AI models, and quantum simulations, collaborating with multidisciplinary teams to accelerate drug discovery. The role requires a Ph.D.