TDC Function Overview

TDC implements a comprehensive suite of auxiliary functions frequently used in therapeutics ML. This functionality is wrapped in an easy-to-use interface. Broadly, we provide functions for the following four major categories:

  • Model Evaluation : TDC includes a series of realistic metrics functions to evaluate models for therapeutics ML tasks in TDC such that models are transferable to real-world scenarios.
  • Data Split: Real world applications require ML models to generalize to out-of-distribution samples. TDC includes various data splits to reflect realistic generalization schemes.
  • Data Processing : As therapeutics ML covers a wide range of data modalities and has numerous repetitive processing functions, TDC summarizes and provides wrappers for useful data helpers.
  • Molecule Generation Oracles: Molecular design tasks require oracle functions to measure the quality of generated entities. To date, TDC provides 17 oracles, and each oracle is tailored for a specific goal of interest.
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