AI Scientist – Molecular Machine Learning

About the Role

Marlabs, a global AI and Digital Solutions Consulting firm, delivers intelligent solutions across AI, data, analytics, and product engineering. Since 2000, we have partnered with some of the largest healthcare, life sciences, financial services, and government organizations worldwide. As we continue to expand our global footprint, we have an exciting opportunity for a highly skilled AI Scientist – Molecular Machine Learning to join our innovative and dynamic team. AI Scientist – Molecular Machine Learning | About You As an AI Scientist – Molecular Machine Learning, you will design and develop advanced AI/ML models that accelerate molecular property prediction, molecular generation, and drug discovery. You will apply deep learning, graph neural networks, geometric learning, transformers, and generative AI to complex molecular and chemical datasets, partnering closely with computational chemists and drug discovery scientists to solve high-impact scientific challenges. The ideal candidate is an AI/ML-first scientist with strong model development expertise and demonstrated experience applying machine learning to chemistry, molecular design, or drug discovery. AI Scientist – Molecular Machine Learning | Day-to-Day Design, develop, train, and evaluate deep learning models for molecular property prediction, molecular generation, and drug discovery applications. Build molecular AI solutions using Graph Neural Networks (GNNs), Graph Transformers, geometric deep learning, and generative modeling techniques. Develop scalable AI/ML workflows using Python, PyTorch and/or JAX, optimizing models for accuracy, efficiency, and scientific relevance. Build and manage molecular datasets and cheminformatics workflows using RDKit and related tools, including molecular representation, preprocessing, feature generation, and model-ready dataset development. Develop generative modeling approaches for de novo molecular design, lead optimization, and molecular exploration, lever

Requirements & Qualifications

• Strong problem solving foundations, knowledge of modern engineering practices, and interest in technology systems.

Perks & Benefits

• Official mentor support
• verified hiring timeline
• and career progression.