urchade / molgenLinks
Molecule SMILES generation with GAN and Reinforcement Learning (Training Language GAN from scratch)
☆13Updated 4 years ago
Alternatives and similar repositories for molgen
Users that are interested in molgen 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
- ☆10Updated 5 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 3 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated 2 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Updated last year
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Updated 2 years ago
- Implementation of MolSearch paper☆23Updated 2 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Updated 3 years ago
- generative model for drug discovery☆64Updated 3 months ago
- Generative Pre-Training from Molecules☆23Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆21Updated 6 months ago
- ☆21Updated 4 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 4 years ago
- ☆26Updated 2 years ago
- ☆10Updated 3 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated 2 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Updated 3 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 5 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Updated 3 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Updated 5 years ago
- ☆23Updated 4 years ago
- ☆18Updated 2 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Updated 5 years ago
- HyperPCM: Robust task-conditioned modeling of drug-target interactions☆38Updated last year
- ☆16Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 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