Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
☆71Mar 31, 2021Updated 5 years ago
Alternatives and similar repositories for molecular-vae
Users that are interested in molecular-vae are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Mar 29, 2021Updated 5 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆34Mar 4, 2021Updated 5 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆83Mar 24, 2023Updated 3 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆557Mar 24, 2023Updated 3 years ago
- Molecular SMILE generation with recurrent neural networks☆21Jul 13, 2025Updated 10 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- PyTorch implementations of Reinforcement Learning algorithms in less than 200 lines☆10Apr 3, 2020Updated 6 years ago
- 「機械学習による分子最適化」のサポートページ☆13Jan 31, 2024Updated 2 years ago
- Molecular AutoEncoder in PyTorch☆92Jan 16, 2026Updated 4 months ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆108Mar 20, 2022Updated 4 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 6 years ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- ☆116Jan 20, 2021Updated 5 years ago
- Variational Autoencoder (VAE)-based molecular SMILES string generator☆15Apr 23, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Mechanical Turk on your own machine for chemical literature annotation☆13Feb 17, 2022Updated 4 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 9 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- ☆70Nov 7, 2023Updated 2 years ago
- An experimental repo for experimenting with PyTorch models☆38Mar 24, 2023Updated 3 years ago
- ☆19Aug 4, 2024Updated last year
- IUPAC SMILES+ Specification☆42Dec 12, 2023Updated 2 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆77Feb 6, 2019Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆323Jan 4, 2024Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 6 months ago
- ☆13Apr 15, 2024Updated 2 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆435Jun 28, 2022Updated 3 years ago
- A Transformer Based VAE Architecture for De Novo Molecular Design☆105Feb 11, 2022Updated 4 years ago
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆36Nov 14, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- ☆26Dec 4, 2019Updated 6 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆48Apr 30, 2024Updated 2 years ago
- [CIKM2023] The official implementation of "MPerformer: An SE(3) Transformer-based Molecular Perceptron"☆28Nov 12, 2024Updated last year
- Autoencoder network for learning a continuous representation of molecular structures.☆531Aug 2, 2024Updated last year
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 8 years ago
- Learnable Global Pooling Layers Based on Regularized Optimal Transport (ROT)☆16Mar 17, 2024Updated 2 years ago