Computational Chemistry & AI/ML Scientist (Fully Remote)

Marlabs Inc.; United States; Remote; USD 120,000 - 180,000; Full time

Job summary

Marlabs Inc. is seeking a computational scientist to design and deploy AI/ML models for drug discovery, including graph neural networks, transformers, generative models, and Bayesian optimization for molecular property prediction and design.

You will collaborate with multidisciplinary teams to implement scalable workflows in cloud and high-performance computing environments, accelerating exploration of chemical space.

Qualifications

• Experience building AI/ML models for drug discovery or chemistry is required.
• Proficiency with graph neural networks and transformers.
• Familiarity with Bayesian optimization and generative models is preferred.

Responsibilities

• Design and deploy AI/ML models for molecular property prediction and design.
• Apply computational chemistry methods to support drug discovery.
• Collaborate with multidisciplinary teams to deploy scalable workflows in cloud and HPC environments.

Skills

AI/ML modeling

Molecular property prediction

Graph neural networks

Transformers

Generative models

Bayesian optimization

Molecular dynamics

Quantum mechanical calculations

Structure-based modeling

Cloud computing

High-performance computing

Tools

Python

PyTorch

TensorFlow

Job description

• Design and deploy AI/ML models, including graph neural networks, transformers, generative models, and Bayesian optimization for molecular property prediction and design.
• Apply computational chemistry methodologies such as molecular dynamics, quantum mechanical calculations, and structure-based modeling to support drug discovery.
• Collaborate with multidisciplinary teams to deploy scalable workflows in cloud and high-performance computing environments.