moleculenet
There are 8 repositories under moleculenet topic.
GLambard/Molecules_Dataset_Collection
Collection of data sets of molecules for a validation of properties inference
shenwanxiang/ChemBench
MoleculeNet benchmark dataset & MolMapNet dataset
MoleculeTransformers/smiles-featurizers
Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.
GeorgeBatch/moleculenet
MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery
MoleculeTransformers/moleculenet-smiles-bert-mixup
Training pre-trained BERT language model on molecular SMILES from the Molecule Net benchmark by leveraging mixup and enumeration augmentations.
MoleculeTransformers/moleculenet-bert-ssl
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.
uds-lsv/enumeration-aware-molecule-transformers
Molecule Transformers is a collection of recipes for pre-training and fine-tuning molecular transformer language models, including BART, BERT, etc. Full thesis available at https://moleculetransformers.github.io/thesis_cs_msc_Khan_Shahrukh.pdf.
AmirJlr/Molecular-Property-Prediction
Collection of Machine Learning and GNN methods for Molecular Property Prediction Task