Data Scientist II, ML Expert

What you'll do

• Establish quantitative targets with project teams to drive optimization efforts.
• Identify and develop models to predict small molecule binding affinities for protein targets.
• Build predictive models for pharmacological properties such as PK parameters.
• Benchmark model performance to evaluate accuracy and domain of applicability.
• Select optimal models for specific queries using data-driven approaches that account for uncertainty.
• Communicate the technical rationale for model selection to non-specialist team members.
• Develop, implement, and maintain computational tools using Python and cloud computing platforms.
• Implement advanced machine learning architectures including GNNs, Transformers, and generative models.

What we're looking for

• A Bachelor's degree and 7+ years of experience are required, or a Master's degree and 5+ years of experience.
• A degree in chemistry, computer science, machine learning, cheminformatics, or chemical engineering is preferred.
• Expertise is required in developing and deploying programs using Machine Learning, Deep Learning, and Cheminformatics.
• Experience must include AI/ML-enabled molecular generation, pose prediction, affinity prediction, and pharmacological property prediction.
• Proficiency in Python and the data science stack including numpy, pandas, and scikit-learn is required.
• Ability to implement, debug, and maintain computational tools with proficiency in cloud computing capabilities is required.
• Familiarity with architectures such as GNN, CNN, RNN, Transformer, GCNN, and MPNN is required.
• Strong communication skills are needed to explain complex technical ideas to non-specialists.