Computational Chemistry & AI/ML Scientist

About the Role:

• This position leverages advanced computational chemistry and AI/ML to accelerate molecular design, property prediction, and drug discovery.
• You will develop and deploy cutting-edge models and molecular simulation workflows for lead discovery and optimization.

What You'll Do:

• Design and deploy AI/ML models such as graph neural networks, transformers, generative models, and Bayesian optimization techniques.
• Apply molecular modeling, molecular dynamics, quantum chemistry, and structure-based modeling across research initiatives.
• Build cheminformatics pipelines, manage molecular datasets, and deploy scalable workflows in cloud and HPC environments.

Who You Are:

• You hold a Ph.D. in computational chemistry, cheminformatics, chemistry, computer science, or a related field with 1-3 years of research experience.
• You have hands-on experience with PyTorch, JAX, and geometric deep learning for molecular applications.
• You are proficient in Python, RDKit, and scientific computing ecosystems, with strong communication and collaboration skills.