idrugLab / hignnLinks
Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"
☆51Updated 2 years ago
Alternatives and similar repositories for hignn
Users that are interested in hignn are comparing it to the libraries listed below
Sorting:
- ☆18Updated 7 months ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 2 months ago
- ☆26Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 9 months ago
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆34Updated 8 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- A simple molecule fragmentation method.☆36Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 3 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆62Updated last year
- MGA☆44Updated 4 years ago
- ☆59Updated last year
- source code for deppHop☆36Updated 2 years ago
- Mol-Opt: a toolbox for molecular design☆22Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆31Updated 2 months ago
- Recursion's molecular foundation model☆55Updated 2 months ago
- Molecular Hypergraph Neural Network☆38Updated last month
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Updated 2 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆32Updated 3 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated this week
- Chemical representation learning paper in Digital Discovery☆60Updated last year
- ☆16Updated 3 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆32Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- a multi-property optimization method.☆32Updated 7 months ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- K-BERT for molecular property prediction.☆30Updated 3 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆40Updated last year
- structure-based explanation methods☆27Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year