Pytdc
원문: pytdc
Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.
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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 pro…
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