Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design
☆20Sep 20, 2020Updated 5 years ago
Alternatives and similar repositories for ConditionalCGVAE
Users that are interested in ConditionalCGVAE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆37Nov 14, 2024Updated last year
- ☆19Jul 8, 2022Updated 3 years ago
- Molecular Explanation Generator☆17Jan 26, 2022Updated 4 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆65Mar 24, 2023Updated 3 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆11Aug 3, 2023Updated 2 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- ☆21Dec 22, 2024Updated last year
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- Graph Generative Model (Pytorch implementation)☆16Jun 26, 2020Updated 5 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- graph learning code for ogb☆24Jul 21, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Optimized Generative Adversarial Network with Graph Convolutional Networks for Novel Molecule Design☆12Jan 2, 2024Updated 2 years ago
- Graph Metric Learning in PyTorch☆10Apr 7, 2021Updated 5 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆106Mar 20, 2022Updated 4 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated 2 years ago
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 4 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆60Feb 24, 2026Updated last month
- ☆11Jun 14, 2024Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆23Oct 12, 2022Updated 3 years ago
- A framework around Tensorflow-Keras that makes it easy to train and evaluate any deep learning architecture on imaging flow cytometry dat…☆12Dec 8, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆11Aug 18, 2023Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated last month
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- This AWS CDK app helps you migrate the simple Neo4j movies graph database to Amazon Neptune in a hands-free, fully automated way.☆14May 3, 2020Updated 5 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Universal atomic embedding based on crystalTransfomer☆25Jan 11, 2025Updated last year
- CrysText: A Generative AI Approach for Text-Conditioned Crystal Structure Generation using LLM☆17Nov 3, 2025Updated 5 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- ☆12Feb 14, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆98Jun 21, 2022Updated 3 years ago
- ☆13Aug 27, 2023Updated 2 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Ratioanle-aware Graph Contrastive Learning codebase☆44Jun 15, 2023Updated 2 years ago
- A simple molecule fragmentation method.☆41Oct 20, 2023Updated 2 years ago
- UC Davis 2021 Senior Design Project: This Web-based liver segmentation app provides all the standard features of a medical image viewer a…☆12Jun 2, 2021Updated 4 years ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago