AI-Driven Molecular Design Scientist

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

Job summary

Marlabs, a global AI and Digital Solutions Consulting firm, seeks a Computational Chemistry & AI/ML Scientist to accelerate molecular design, property prediction, and drug discovery research across multidisciplinary teams.

You will design and deploy AI/ML models (graph nets, transformers) and apply molecular modeling, dynamics, and quantum chemistry methods using tools like Schrödinger, GROMACS, RDKit, and PyTorch, collaborating to deliver scalable pipelines in cloud/HPC environments.

Qualifications

• PhD in Computational Chemistry, Cheminformatics, Chemistry, Computer Science, Data Science, or related field with 1–3 years of relevant research.
• Expertise in deep learning frameworks (PyTorch, JAX) and graph neural networks for molecular apps.
• Experience deploying AI/ML models for molecular property prediction or drug discovery.
• Strong background in molecular modeling, dynamics, quantum chemistry; familiarity with Schrödinger, MOE, AMBER, GROMACS, NAMD, PyMOL, or VMD.
• Proficient in Python and scientific ecosystems (RDKit, scikit-learn, NumPy, Pandas, TensorFlow, PyTorch) and Linux/HPC.
• Excellent analytical, scientific communication, and independent collaboration skills.
• Pharma/biotech or life sciences research experience preferred.

Responsibilities

• Design, develop, and deploy AI/ML models for molecular design and property prediction.
• Apply computational chemistry methods such as molecular modeling, dynamics, and quantum calculations.
• Build generative AI workflows for de novo design and lead optimization.
• Develop and maintain cheminformatics pipelines and model validation frameworks.
• Collaborate with cross-disciplinary teams to evaluate model performance and insights.
• Deploy scalable workflows in cloud and HPC environments.

Skills

Deep learning

PyTorch

JAX

Graph neural networks

Transformers

Generative AI models

Geometric deep learning

Molecular property prediction

Molecule generation

Lead optimization

Drug discovery

Python

RDKit

Scikit-learn

Pandas

NumPy

TensorFlow

Linux HPC

Analytical thinking

Scientific communication

Problem-solving

Pharma/Life sciences experience

Education

PhD in Computational Chemistry, Cheminformatics, Chemistry, Computer Science, Data Science, or related field

Tools

Schrödinger Suite

MOE

AMBER

GROMACS

NAMD

PyMOL

VMD

Python

Job description

Marlabs, a global AI and Digital Solutions Consulting firm, seeks a Computational Chemistry & AI/ML Scientist to accelerate molecular design, property prediction, and drug discovery research across multidisciplinary teams.

You will design and deploy AI/ML models (graph nets, transformers) and apply molecular modeling, dynamics, and quantum chemistry methods using tools like Schrödinger, GROMACS, RDKit, and PyTorch, collaborating to deliver scalable pipelines in cloud/HPC environments.