Molecular AI/ML Scientist for Drug Discovery

Marlabs Inc.; San Diego (CA); On-site; USD 120,000 - 180,000; Full time

Job summary

Marlabs Inc. is seeking a Computational Chemistry & AI/ML Scientist to accelerate molecular design and drug discovery using cutting-edge AI, ML, and quantum chemistry techniques.

You will design models, run simulations, and deploy scalable workflows in cloud and HPC environments while collaborating across scientific teams. The ideal candidate has a PhD in a related field and 1–3 years of experience applying AI/ML to molecular applications, with expertise in PyTorch, RDKit, and molecular dynamics

Qualifications

• PhD in Computational Chemistry, Cheminformatics, Chemistry, CS, Data Science or related field.
• 1–3 years of industry or academic research in computational chemistry, AI/ML or molecular modeling.
• Strong background in deep learning frameworks and molecular applications.
• Hands-on experience deploying AI/ML models for molecular design or drug discovery.
• Proficiency with molecular modeling, dynamics, quantum chemistry, and cheminformatics tools.

Responsibilities

• Design, develop, and deploy AI/ML models for molecular property prediction and de novo design.
• Apply molecular modeling, dynamics, and quantum chemistry to support research.
• Build generative AI workflows for lead optimization and multi-parameter challenges.
• Maintain cheminformatics pipelines, datasets, and model validation frameworks.
• Collaborate with multidisciplinary teams to evaluate model performance and drive decision-making.
• Deploy scalable workflows in cloud and HPC environments.

Skills

Deep learning / AI frameworks

Graph neural networks

Transformers

Generative AI models

Molecular property prediction

Lead optimization

Python / scientific computing

RDKit / cheminformatics

Education

PhD in Computational Chemistry / Cheminformatics / Chemistry / CS / Data Science

Tools

PyTorch

JAX

Schrödinger Suite

MOE

AMBER

GROMACS

NAMD

PyMOL / VMD

RDKit

Scikit-learn, Pandas, NumPy

TensorFlow

Job description

Marlabs Inc. is seeking a Computational Chemistry & AI/ML Scientist to accelerate molecular design and drug discovery using cutting-edge AI, ML, and quantum chemistry techniques.

You will design models, run simulations, and deploy scalable workflows in cloud and HPC environments while collaborating across scientific teams. The ideal candidate has a PhD in a related field and 1–3 years of experience applying AI/ML to molecular applications, with expertise in PyTorch, RDKit, and molecular dynamics