Director of Machine Learning – Computational Sciences

Title: Director, Machine Learning – Computational Sciences

Overview:

A leading pharmaceutical company is seeking a Machine Learning expert to lead ML efforts within their Data and Computational Sciences team. This Director-level role will drive the development and application of AI/ML to accelerate drug discovery and development, with an initial focus on small molecule therapeutics.

Key Responsibilities:

• Develop and implement ML models for drug discovery, protein structure prediction, and molecular design.
• Collaborate with scientific and computational teams to integrate ML/AI into research workflows.
• Lead data integrity efforts, ensuring governance and documentation for ML models.
• Evaluate, benchmark, and optimize ML methods, including generative models and active learning.
• Partner with software engineers to transition ML solutions into production.
• Shape ML strategy within the organization and contribute to cross-functional data science initiatives.

Qualifications:

• PhD/MS in Computer Science, Machine Learning, Computational Sciences, or a related field.
• 10 years of experience in ML, including classical and deep learning methods (e.g., transformers, RL, GNNs).
• Strong Python skills with expertise in ML frameworks (PyTorch, TensorFlow, scikit-learn, JAX).
• Experience with explainable AI (xAI) and ML model interpretation.
• Excellent communication and collaboration skills; ability to work with cross-disciplinary teams.
• Knowledge of drug discovery and development is a plus.

This role offers an opportunity to drive innovation at the intersection of ML and life sciences, shaping the future of AI-driven drug discovery.