rnepal2 / Solubility-Prediction-with-Graph-Neural-NetworksLinks
GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
☆45Updated 6 months 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
Sorting:
- Diffusion-based molecule conformer generation☆45Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- The official repository of Uni-pKa☆89Updated 8 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- ☆77Updated 2 years ago
- A simple molecule fragmentation method.☆40Updated 2 years ago
- ☆64Updated 2 years ago
- ☆39Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 5 months ago
- ☆26Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Updated 4 years ago
- ☆29Updated 2 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆35Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- ☆27Updated last year
- ☆15Updated 3 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs☆31Updated 4 months ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- source code for deppHop☆36Updated 3 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 8 months ago