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"☆50Updated 2 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- ☆47Updated 5 years ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆27Updated 3 weeks ago
- ☆14Updated 3 years ago
- ☆76Updated last year
- 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
- ☆17Updated 2 years ago
- ☆64Updated 4 years ago
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆37Updated 2 years ago
- Code for Single-step Retrosynthesis model Retroprime☆39Updated 4 years ago
- ☆17Updated 2 years ago
- Few-shot machine learning for low-data drug discovery.☆19Updated 3 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Updated 4 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- Molecular Hypergraph Neural Network☆38Updated last week
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- ☆26Updated last year
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- Chemical representation learning paper in Digital Discovery☆60Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆67Updated 4 years ago
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆76Updated 2 years ago
- ☆47Updated last year
- An efficient curriculum learning-based strategy for molecular graph learning☆17Updated last year
- ☆49Updated 7 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 8 months ago