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1. smiles-featurizers smiles-featurizers Public

   Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.

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2. moleculenet-smiles-bert-mixup moleculenet-smiles-bert-mixup Public

   Training pre-trained BERT language model on molecular SMILES from the Molecule Net benchmark by leveraging mixup and enumeration augmentations.

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3. moleculenet-bert-ssl moleculenet-bert-ssl Public

   Semi-supervised learning techniques (pseudo-label, mixmatch, and co-training) for pre-trained BERT language model amidst low-data regime based on molecular SMILES from the Molecule Net benchmark.

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4. smiles-augment smiles-augment Public

   Augment molecular SMILES with methods including enumeration, and mixup, for low-data regime settings for downstream supervised drug discovery tasks.

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5. moleculetransformers.github.io moleculetransformers.github.io Public

   Documentation for the Molecule Transformers.

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6. rdkit-benchmarking-platform-transformers rdkit-benchmarking-platform-transformers Public

   Port of RDKit Benchmarking platform for pre-trained transformers-based language models for virtual screening drug discovery task.

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