chenxiaowei-vincent / XGraphBoostLinks
☆59Updated 3 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"☆50Updated 2 years ago
- semi-supervised learning for molecular property prediction☆51Updated 3 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 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☆23Updated 5 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆27Updated last week
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆42Updated 6 years ago
- ☆76Updated last year
- K-BERT for molecular property prediction.☆30Updated 2 years ago
- An efficient curriculum learning-based strategy for molecular graph learning☆16Updated last year
- ☆22Updated 2 years ago
- ☆49Updated 4 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- Proof of the concept implementation of smiles2vec paper☆32Updated 6 years ago
- ☆65Updated 4 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆102Updated 4 years ago
- Few-shot machine learning for low-data drug discovery.☆19Updated 3 years ago
- ☆47Updated 5 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆26Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆43Updated 3 weeks ago
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆48Updated 3 years ago
- Molecular Hypergraph Neural Network☆38Updated 10 months ago
- ☆67Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- Predicting Organic Reactivity with LocalTransform☆46Updated 2 months ago