moleculenet

There are 0 repository under moleculenet topic.

GLambard / Molecules_Dataset_Collection
Collection of data sets of molecules for a validation of properties inference
classification dataset inference machine-learning molecule moleculenet properties rdkit smiles
94
shenwanxiang / ChemBench
MoleculeNet benchmark dataset & MolMapNet dataset
benchmark chemprop data-splitting moleculenet random robustness
Language:HTML 60
MoleculeTransformers / smiles-featurizers
Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.
bart bart-decoder bart-encoder bert dense-vectors embeddings fingerprints moleculenet pytorch sentence-embeddings sentence-transformers simcse smiles virtual-screening virtual-screening-studies
Language:Python 14
GeorgeBatch / moleculenet
MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery
confidence-interval drug-discovery gaussian-process-regression machine-learning moleculenet physical-chemistry random-forest-regression uncertainty-estimation xgboost-regression
Language:Jupyter Notebook 3
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.
bert enumeration mixup moleculenet pytorch smiles-strings transformers
Language:Python 3
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.
co-training mixmatch moleculenet pseudo-label pytorch smiles ssl transformers
Language:Python 1
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.
bert language-model moleculenet smiles
Language:Python 1
AmirJlr / Molecular-Property-Prediction
Collection of Machine Learning and GNN methods for Molecular Property Prediction Task
cheminformatics gnn molecular-property-prediction moleculenet mpp
Language:Jupyter Notebook

moleculenet

GLambard / Molecules_Dataset_Collection

shenwanxiang / ChemBench

MoleculeTransformers / smiles-featurizers

GeorgeBatch / moleculenet

MoleculeTransformers / moleculenet-smiles-bert-mixup

MoleculeTransformers / moleculenet-bert-ssl

uds-lsv / enumeration-aware-molecule-transformers

AmirJlr / Molecular-Property-Prediction