fork123aniket / Molecule-Graph-Generation
Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch
☆22Updated 2 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
- ☆17Updated last year
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆31Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆46Updated 2 years ago
- Molecular Hypergraph Neural Network☆32Updated 6 months ago
- coming soon☆28Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆20Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 3 months ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆17Updated 2 months ago
- Molecular Set Representation Learning☆46Updated 2 months ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 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…☆19Updated last year
- ☆25Updated last year
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆36Updated 4 months ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆46Updated 2 years ago
- ☆11Updated 3 years ago
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆16Updated 7 months ago
- ☆48Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆40Updated 6 months ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆12Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- ☆17Updated last year
- The implementation of Modof for Molecule Optimization☆27Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆29Updated 3 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆43Updated 2 years ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆38Updated last month
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆11Updated 2 years ago
- generative model for drug discovery☆58Updated last year
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆28Updated 2 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated 10 months ago