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deepchem

Here are 13 public repositories matching this topic...

rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks

GNN, GCN, Molecular Solubility, RDKit, Cheminformatics

deep-learning pytorch gcn graph-neural-networks gnn deepchem rdkit-chem solubility-prediction

Updated Jan 7, 2023
Jupyter Notebook

RodrigoZepeda / docker-solubility

Docker for reproducing solubility model

docker chemistry docker-image python3 deepchem

Updated Nov 14, 2019
HTML

BurakKahramanHacettepe / Drug-Sensitivity-Prediction-for-Cancer-Cell-lines-with-Pairwise-Input-Graph-Convolutional-Neural-Net

---------BBM420 -------- UNDERGRADUATE PROJECT FINAL REPORT

bioinformatics deep-learning keras-tensorflow deepchem

Updated Jul 7, 2020
Jupyter Notebook

UnixJunkie / deepchem-playground

some scripts using deepchem

deep-learning classification chemoinformatics early-stopping tox21 deepchem toxicity-prediction

Updated Nov 19, 2019
Python

dbetm / DeepLearningLifeSciences

Using DeepChem with TensorFlow 2.x and Keras

medicine chemistry biology colab deeplearning deepchem

Updated Oct 13, 2021
Jupyter Notebook

jurevito / molecule-solubility

Molecule water solubility prediction using DeepChem.

solubility qsar deepchem

Updated Dec 22, 2021
Jupyter Notebook

darjacvetkovic / HSP-predictions

XGBoost and GNN training and models for prediction of Hansen solubility parameters

chemistry cheminformatics rdkit xgboost-regression graph-neural-networks deepchem mordred

Updated Jul 4, 2024
Jupyter Notebook

UpasanaGhosh / UB-CSE700-Independent-Study-Drug-Discovery-and-Repuposing

This is a research project as part of the course CSE-700 : Independent Study, that I had taken up for Spring 2020 at the University at Buffalo.

deep-neural-networks deep-learning cnn drug-discovery drug-repurposing gcn deepchem

Updated Jun 4, 2020
Jupyter Notebook

kcncell / Deepchem_toxicityPredictionModel

This is an introductory deep learning model which uses the Deepchem package. Lots of credit has to be given to the authors(Ramsundar B., Eastman P., Walters P., Pande V.) of the book "Deep Learning for the Life Sciences". This book has been a gold mine in terms of my exploration and journey in DeepLearning in the field of biochemistry.

deep-neural-networks deep-learning neural-network rdkit deepchem rdkit-chem

Updated Dec 30, 2021
Jupyter Notebook

devnithw / hiv-gnn

A Graph Neural Network to classify human HIV inhibitor molecules using DeepChem feature extractor

graph-neural-networks pytorch-geometric deepchem rdkit-chem

Updated Jul 30, 2024
Python

YoucefBYu / Drug-descovery-project

With the rise of deep learning models and the successful result showing in different domains (such as Computer vision and Natural language processing)researchers and laboratories of chem-informatics try to apply these techniques in drug design and discovery. recently,the application of Deep Learning in this area of research has made a good progr…

deep-neural-networks notebook tensorflow numpy machine-learning-algorithms keras google-drive pandas seaborn rdkit scikit-multilearn plt pydrive colab-notebook tox21 deepchem auc-tr auc-test

Updated Aug 16, 2020

phelchegs / GNN-for-Aqueous-Solubility-Prediction-using-AqSolDB

A graph neural network based on torch geometric for aqueous solubility prediction

cheminformatics gnn deepchem rdkit-chem

Updated Aug 30, 2024
Jupyter Notebook

deepak2233 / GNN-Based-HIV-Molecules-Classification

HIV molecules classification using GNN with attention

python deep-learning pytorch chemoinformatics pytorch-geometric deepchem gnn-model

Updated Jun 3, 2023
Python

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