Computational Chemistry & AI/ML Scientist

Job Description

• Remote, full-time Computational Chemistry & AI/ML Scientist role with Marlabs in AI/digital solutions consulting and life sciences research.
• Requires a Ph.D. in Computational Chemistry, Cheminformatics, Chemistry, Computer Science, Data Science, or a related field, plus 1-3 years of industry or academic research experience.
• Develops and deploys AI/ML models—including graph neural networks, transformers, generative models, and Bayesian optimization—for molecular property prediction and molecular design.
• Applies molecular modeling, molecular dynamics, quantum chemistry, structure-based modeling, and generative AI to drug discovery, de novo design, scaffold hopping, lead optimization, and multi-parameter optimization.
• Builds cheminformatics pipelines, molecular datasets, validation frameworks, and scalable cloud/HPC workflows using Python and tools including PyTorch, JAX, RDKit, Schrödinger Suite, MOE, AMBER, GROMACS, NAMD, PyMOL, and VMD.