Molecule Generation and Translation Framework. This is a joint PyTorch implementation of three papers in VAE-based molecule generation and translation including JTVAE, V-JTNN-GAN, HierVAE and HierVGNN
☆22Jun 8, 2022Updated 3 years ago
Alternatives and similar repositories for MolVAE
Users that are interested in MolVAE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22Mar 11, 2023Updated 3 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Sep 28, 2014Updated 11 years ago
- Implementation of MolSearch paper☆24Sep 9, 2023Updated 2 years ago
- This project is a reimplementation of the models introduced in the following papers: "Multiobjective de novo drug design with recurrent n…☆21Jul 9, 2022Updated 3 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆34Mar 4, 2021Updated 5 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- generative model for drug discovery☆64Oct 25, 2025Updated 5 months ago
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆427Jun 28, 2022Updated 3 years ago
- ☆24Aug 24, 2023Updated 2 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- VAE for generating valid SMILES molecules☆15Oct 1, 2021Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Generative Autoregressive, Normalized Flows, VAEs, Score-based models (GANVAS)☆10Jan 25, 2022Updated 4 years ago
- ☆64Mar 11, 2023Updated 3 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 5 years ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆41Oct 20, 2022Updated 3 years ago
- ☆57Feb 3, 2022Updated 4 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 11 years ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 2 years ago
- Diffusion-based generative drug-like molecular editing with chemical natural language☆18Dec 22, 2024Updated last year
- ☆12May 12, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆169Jul 15, 2023Updated 2 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Given an image of a molecule create a smiles or mol represenatation.☆25May 28, 2021Updated 4 years ago
- ☆28Mar 16, 2023Updated 3 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 5 years ago
- ☆18Apr 11, 2023Updated 2 years ago
- ☆18Jul 25, 2025Updated 8 months 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
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆10Apr 7, 2021Updated 4 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.
- Activity From Virtual Screening Code Repository☆23Aug 30, 2017Updated 8 years ago
- [NeurIPS 2025] Official Implementation of paper "Sherlock: Self-Correcting Reasoning in Vision-Language Models"☆29Sep 18, 2025Updated 6 months ago
- ☆68Nov 7, 2023Updated 2 years ago
- Official Implementation of Paper "Learning to Jump: Thinning and Thickening Latent Counts for Generative Modeling" (ICML 2023)☆10Jun 6, 2023Updated 2 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Oct 26, 2022Updated 3 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- ☆13Apr 22, 2024Updated last year