A Transformer Based VAE Architecture for De Novo Molecular Design
☆104Feb 11, 2022Updated 4 years ago
Alternatives and similar repositories for TransVAE
Users that are interested in TransVAE are comparing it to the libraries listed below
Sorting:
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆34Mar 4, 2021Updated 5 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Nov 7, 2024Updated last year
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Mar 20, 2022Updated 3 years ago
- ☆169Jul 15, 2023Updated 2 years ago
- ☆69May 11, 2022Updated 3 years ago
- A python package for computer-aid drug design.☆42Nov 21, 2025Updated 3 months ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆78May 11, 2023Updated 2 years ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- Graph neural networks for molecular design.☆379Mar 11, 2023Updated 2 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24May 18, 2024Updated last year
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆70Mar 31, 2021Updated 4 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Sep 11, 2022Updated 3 years ago
- ParetoDrug☆10Sep 3, 2024Updated last year
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆11Apr 22, 2024Updated last year
- ☆12Jul 3, 2021Updated 4 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- ☆26Jan 17, 2024Updated 2 years ago
- Implementation of MolSearch paper☆23Sep 9, 2023Updated 2 years ago
- A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.☆11May 4, 2022Updated 3 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Mar 29, 2021Updated 4 years ago
- ☆21Jan 25, 2023Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- MCMG_V1☆76Nov 26, 2022Updated 3 years ago
- ☆230May 23, 2024Updated last year
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 3 years ago