Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design
☆22Sep 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…☆36Nov 14, 2024Updated last year
- ☆19Jul 8, 2022Updated 4 years ago
- Molecular Explanation Generator☆17Jan 26, 2022Updated 4 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆30Feb 24, 2025Updated last year
- ☆11Aug 3, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆21Dec 22, 2024Updated last year
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- Graph Generative Model (Pytorch implementation)☆16Jun 26, 2020Updated 6 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.☆16Sep 10, 2025Updated 10 months ago
- Optimized Generative Adversarial Network with Graph Convolutional Networks for Novel Molecule Design☆13Jan 2, 2024Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- Graph Metric Learning in PyTorch☆10Apr 7, 2021Updated 5 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 4 years ago
- graph learning code for ogb☆24Jul 21, 2021Updated 5 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆108Mar 20, 2022Updated 4 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆47Aug 3, 2021Updated 4 years ago
- ☆12Feb 14, 2024Updated 2 years ago
- Predicting new perovskites with ensemble Machine Learning algorithms☆16Nov 8, 2025Updated 8 months 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 5 years ago
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 4 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated 2 years ago
- 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.
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆11Aug 18, 2023Updated 2 years ago
- Tree highliting for IDEA☆10Sep 11, 2016Updated 9 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆61Feb 24, 2026Updated 4 months ago
- ☆11Jun 14, 2024Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆24Oct 12, 2022Updated 3 years ago
- ☆15Aug 27, 2023Updated 2 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆99Jun 21, 2022Updated 4 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 5 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME s…☆24Apr 14, 2020Updated 6 years ago
- This repo contains the ej2-amazon-s3-aspcore-file-provider to access the file system from amazon-s3 to ej-file-manager using asp.net core…☆15Jun 24, 2026Updated 3 weeks ago
- Repository for the T2D/obesity experiments run in the Metapheno paper☆15Feb 6, 2019Updated 7 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 5 years ago