pytdc

PyTDC (Therapeutics Data Commons) Overview PyTDC is an open-science platform providing AI-ready datasets and benchmarks for drug discovery and development. Access curated datasets spanning the entire therapeutics pipeline with standardized evaluation metrics and meaningful data splits, organized into three categories: single-instance prediction (molecular/protein properties), multi-instance prediction (drug-target interactions, DDI), and generation (molecule generation, retrosynthesis). When to Use This Skill This skill should be used when: Working with drug discovery or therapeutic ML datasets Benchmarking machine learning models on standardized pharmaceutical tasks Predicting molecular properties (ADME, toxicity, bioactivity) Predicting drug-target or drug-drug interactions Generating novel molecules with desired properties Accessing curated datasets with proper train/test splits (scaffold, cold-split) Using molecular oracles for property optimization Installation & Setup Show more