Computational Chemistry & AI/ML Scientist

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About This Role

Marlabs Inc., a global consultancy specializing in AI and digital solutions established in 2000, seeks a Computational Chemistry & AI/ML Scientist to join its team on a remote basis. This position focuses on driving drug discovery, molecular design, and property prediction initiatives by integrating generative artificial intelligence, machine learning, and advanced computational chemistry. The ideal professional possesses a strong background in molecular modeling and deep learning frameworks, enabling them to…

Job Description

Responsibilities

• Design and implement AI and machine learning models such as transformers, graph neural networks, generative systems, and Bayesian optimization for molecular design and property prediction
• Utilize computational chemistry techniques including molecular dynamics, quantum mechanics, molecular modeling, and structure-based design
• Construct and refine generative AI pipelines addressing de novo molecular design, lead optimization, and scaffold hopping
• Develop and manage cheminformatics pipelines, datasets, and validation protocols using Python and machine learning libraries
• Partner with data science and scientific teams to analyze model performance and aid decision-making in drug discovery
• Deploy scalable computational chemistry and artificial intelligence workflows within cloud and high-performance computing systems

Requirements

• 1 to 3 years of academic or industry research experience in AI/ML, computational chemistry, or molecular modeling
• Proficiency in deep learning frameworks and tools including PyTorch, JAX, geometric deep learning, transformers, and graph neural networks
• Practical background in building and implementing machine learning models for drug discovery, lead optimization, and molecular property prediction
• Experience with computational chemistry applications such as molecular dynamics, quantum chemistry, and molecular modeling
• Familiarity with simulation software including Schrödinger Suite, MOE, AMBER, GROMACS, NAMD, PyMOL, or VMD
• Strong command of Python and scientific computing packages like NumPy, Pandas, Scikit-learn, TensorFlow, RDKit, and Linux or high-performance computing systems

Qualifications

• Ph.D. in Cheminformatics, Computational Chemistry, Chemistry, Computer Science, Data Science, or a related discipline
• Prior experience working in life sciences, pharmaceutical, biotechnology, or drug discovery research settings

Core Skills

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