seokhokang / mol_mpnnLinks
Efficient Learning of Message Passing Neural Networks for Molecular Property Production
☆18Updated 5 years ago
Alternatives and similar repositories for mol_mpnn
Users that are interested in mol_mpnn are comparing it to the libraries listed below
Sorting:
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆24Updated last year
- coming soon☆28Updated 2 years ago
- The implementation of Modof for Molecule Optimization☆30Updated 2 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Updated 6 years ago
- Molecular Hypergraph Neural Network☆40Updated 4 months ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- ☆16Updated 2 years ago
- Force field-inspired molecular representation learning model☆21Updated 2 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆17Updated last year
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- Bayesian MPNNs for Molecular Property Prediction☆29Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 4 months ago
- ☆16Updated 5 years ago
- ☆26Updated last year
- ☆64Updated 4 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆45Updated 5 months ago
- ☆19Updated 6 months ago
- ☆20Updated 10 months ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Updated 4 years ago
- ☆17Updated 2 years ago
- ☆64Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- ☆15Updated 3 years ago