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Welcome to the Torch-Molecule documentation. Torch-Molecule is an actively developed package designed to facilitate molecular discovery through deep learning. It offers a user-friendly interface similar to `sklearn`, and includes model checkpoints for efficient deployment and benchmarking across various molecular tasks. The package currently focuses on three main components:
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- Predictors: Molecular property prediction models that make predictions based on molecular graphs.
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- Predictors: Molecular property prediction models that make predictions (regression or classification) based on molecular graphs.
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- Generators: Molecular graph generators that generate new molecules.
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- Encoders: Molecular graph encoders that convert molecular graphs into a vector representation.
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