rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks
GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
☆41Updated 2 years ago
Alternatives and similar repositories for Solubility-Prediction-with-Graph-Neural-Networks:
Users that are interested in Solubility-Prediction-with-Graph-Neural-Networks are comparing it to the libraries listed below
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆25Updated last year
- Diffusion-based molecule conformer generation☆39Updated 11 months ago
- ☆73Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated 3 weeks ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- ☆15Updated 5 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last year
- Molecular SMILE generation with recurrent neural networks☆19Updated 8 months ago
- ☆56Updated 2 years ago
- ☆17Updated 3 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 5 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆32Updated 2 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 11 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated 2 years ago
- ☆55Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆46Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆49Updated 5 years ago
- Python for chemoinformatics☆51Updated 5 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- source code for deppHop☆35Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆49Updated 3 weeks ago
- MGA☆42Updated 4 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆56Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆62Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago