Molecule Transformers

All

6 repositories

smiles-featurizers
Public
Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.
pytorch embeddings fingerprints bart smiles bert virtual-screening sentence-embeddings dense-vectors moleculenet
Python
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Apache License 2.0
•1•16•1•0•Updated Nov 9, 2023Nov 9, 2023
moleculetransformers.github.io
Public
Documentation for the Molecule Transformers.
Apache License 2.0
•0•2•0•0•Updated Jul 23, 2023Jul 23, 2023
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.
ssl transformers pytorch smiles co-training moleculenet pseudo-label mixmatch
Python
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Apache License 2.0
•0•2•0•0•Updated Mar 17, 2023Mar 17, 2023
rdkit-benchmarking-platform-transformers
Public
Port of RDKit Benchmarking platform for pre-trained transformers-based language models for virtual screening drug discovery task.
Python
•0•0•0•0•Updated Dec 29, 2022Dec 29, 2022
smiles-augment
Public
Augment molecular SMILES with methods including enumeration, and mixup, for low-data regime settings for downstream supervised drug discovery tasks.
Python
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Apache License 2.0
•1•2•1•0•Updated Dec 28, 2022Dec 28, 2022
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.
transformers pytorch enumeration bert mixup moleculenet smiles-strings
Python
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Apache License 2.0
•1•3•0•0•Updated Dec 23, 2022Dec 23, 2022