seokhokang / mol_mpnn
Efficient Learning of Message Passing Neural Networks for Molecular Property Production
☆18Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for mol_mpnn
- Junctional Tree Variational Auto-encoder☆18Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆45Updated 2 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆29Updated last year
- The implementation of Modof for Molecule Optimization☆27Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆39Updated last year
- ☆13Updated 7 months ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆26Updated 3 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆55Updated 5 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆44Updated last year
- ☆52Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆52Updated last year
- ☆48Updated 2 years ago
- ☆13Updated 4 years ago
- graph generative model for molecule☆37Updated 4 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆42Updated last year
- ☆63Updated 3 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆32Updated last month
- ☆56Updated 3 years ago
- ☆14Updated 6 months ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆11Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆38Updated last year
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆31Updated 3 years ago
- A novel hybrid method for generating molecules with desired property scores.☆39Updated 3 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆24Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆50Updated 2 years ago
- ☆32Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆38Updated last year
- 3D_Molecular_Generation☆76Updated last year