chenxiaowei-vincent / XGraphBoost
☆59Updated 3 years ago
Alternatives and similar repositories for XGraphBoost:
Users that are interested in XGraphBoost are comparing it to the libraries listed below
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆48Updated 2 years ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- Junctional Tree Variational Auto-encoder☆22Updated 5 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆55Updated 6 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆42Updated 2 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated last year
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆26Updated last year
- ☆65Updated 3 years ago
- ☆47Updated 5 years ago
- ☆15Updated 5 years ago
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Updated 5 years ago
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆36Updated 2 years ago
- semi-supervised learning for molecular property prediction☆51Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- ☆24Updated 2 years ago
- An efficient curriculum learning-based strategy for molecular graph learning☆16Updated last year
- PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations☆27Updated 4 years ago
- K-BERT for molecular property prediction.☆29Updated 2 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆16Updated last year
- Few-shot machine learning for low-data drug discovery.☆19Updated 2 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- ☆75Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Updated 4 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 6 months ago
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆36Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆23Updated 5 months ago