chenxiaowei-vincent / XGraphBoostLinks
☆58Updated 4 years ago
Alternatives and similar repositories for XGraphBoost
Users that are interested in XGraphBoost are comparing it to the libraries listed below
Sorting:
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆51Updated 2 years ago
- ☆47Updated 5 years ago
- Few-shot machine learning for low-data drug discovery.☆19Updated 3 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- ☆26Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- ☆76Updated 2 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Updated 4 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆38Updated 3 years ago
- semi-supervised learning for molecular property prediction☆51Updated 4 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 4 months ago
- Molecular Hypergraph Neural Network☆38Updated 3 months ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆15Updated last year
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".☆40Updated 2 years ago
- ☆67Updated 5 years ago
- The implementation of Modof for Molecule Optimization☆29Updated 2 years ago
- K-BERT for molecular property prediction.☆31Updated 3 years ago
- An efficient curriculum learning-based strategy for molecular graph learning☆18Updated 2 years ago
- ☆14Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 2 months ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- A simple molecule fragmentation method.☆37Updated last year
- All the handy little scripts for cheminformatics related projects☆34Updated 2 years ago
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆34Updated 10 months ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆43Updated 6 years ago
- Molecular Structure Generation☆32Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆64Updated last year