Computational Drug Discovery Contractor

Job Summary

Supporting the development and benchmarking of AI/ML models for computational drug discovery applications, the part-time Computational Drug Discovery Contractor will fine-tune models, compile datasets, and design automated workflows while working remotely.

Key responsibilities

• Fine-tune pre-trained models using AbbVie data and evaluate dataset variation across multiple lead optimization projects
• Benchmark model performance against established methods and design workflows for efficient 3D structure and affinity predictions
• Collaborate with Computational Drug Discovery scientists to establish reproducible benchmarking and optimize workflows for scalability

Required qualifications

• Strong experience in machine learning, computational chemistry, cheminformatics, or related scientific data science domains
• Experience in training and fine-tuning models on domain-specific scientific datasets
• Working knowledge of benchmarking methodologies and model performance evaluation
• Experience with 3D modeling workflows, pose generation, or docking-based comparison studies
• Strong scripting and automation skills, preferably in Python