fork123aniket / Molecule-Graph-GenerationLinks
Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch
☆22Updated 6 months ago
Alternatives and similar repositories for Molecule-Graph-Generation
Users that are interested in Molecule-Graph-Generation are comparing it to the libraries listed below
Sorting:
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆31Updated 6 months ago
- Molecular Hypergraph Neural Network☆37Updated 10 months ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 7 months ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆46Updated last year
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Updated 2 years ago
- ☆21Updated 2 years ago
- Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…☆71Updated 7 months ago
- ☆17Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆66Updated last year
- generative model for drug discovery☆59Updated last year
- ☆21Updated last year
- ☆26Updated last year
- Molecular Set Representation Learning☆48Updated 6 months ago
- ☆17Updated last year
- coming soon☆28Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆30Updated 3 years ago
- ☆26Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated last year
- ☆47Updated 4 years ago
- Junctional Tree Variational Auto-encoder☆23Updated 5 years ago
- ☆11Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 3 months ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆44Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆22Updated 2 years ago