fork123aniket / Molecule-Graph-GenerationLinks
Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch
☆25Updated last year
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:
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆16Updated 2 years ago
- ☆20Updated last year
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 5 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 4 years ago
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆36Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- ALL Molecular ML papers from NeurIPS'24.☆64Updated last year
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆53Updated 3 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆54Updated 3 years ago
- Molecular Hypergraph Neural Network☆43Updated 7 months ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆36Updated 3 years ago
- generative model for drug discovery☆64Updated 3 months ago
- coming soon☆28Updated 2 years ago
- The implementation of Modof for Molecule Optimization☆32Updated 2 years ago
- Molecular Out-Of-Distribution☆39Updated 9 months ago
- ☆26Updated 2 years ago
- A simple molecule fragmentation method.☆41Updated 2 years ago
- Bayesian MPNNs for Molecular Property Prediction☆30Updated 5 years ago
- Transformer for End to End Molecule Property Prediction☆11Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Updated 3 years ago
- ☆21Updated 3 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆71Updated 2 years ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆14Updated 2 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆34Updated 4 years ago