Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23' DLG Workshop)
☆12Jan 14, 2023Updated 3 years ago
Alternatives and similar repositories for semi-jtvae
Users that are interested in semi-jtvae are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆11Apr 7, 2021Updated 5 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 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
- ☆11Oct 1, 2021Updated 4 years ago
- ☆28Mar 16, 2023Updated 3 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.
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆36Apr 6, 2026Updated last month
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 8 years ago
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Jan 13, 2023Updated 3 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
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆23Dec 9, 2023Updated 2 years ago
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆10Jun 27, 2019Updated 6 years ago
- A collection of AI for Drug Design related papers and corresponding code sources (in progress).☆18Feb 25, 2022Updated 4 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.
- ☆29Mar 23, 2026Updated last month
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Sep 1, 2025Updated 8 months ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Multi-task gradient boosting decision tree☆13Apr 14, 2023Updated 3 years ago
- TREE-G: Decision Trees Contesting Graph Neural Networks, specialized for graph data.☆13Feb 28, 2024Updated 2 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- QGFN: Controllable Greediness with Action Values - Code☆11May 17, 2024Updated last year
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- Accurate prediction of drug–target interactions in drug discovery.☆10Dec 9, 2025Updated 4 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆22Sep 24, 2022Updated 3 years ago
- ☆17Mar 11, 2023Updated 3 years ago
- ☆13Jul 24, 2025Updated 9 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated last year
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 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
- repository for Group-contribution based Graph neural Networks☆18Mar 27, 2026Updated last month
- ☆12Aug 30, 2021Updated 4 years ago
- 「深層学習による画像認識の基礎」☆17Apr 25, 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.
- Pytorch implementation of MPNN for Quantum Chemistry☆18Nov 7, 2024Updated last year
- This is the CUDA GPU implementation + Python interface (using PyTorch) of DCI. The paper can be found at https://arxiv.org/abs/1512.00442…☆13Dec 20, 2023Updated 2 years ago
- ☆43Apr 21, 2022Updated 4 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- Junctional Tree Variational Auto-encoder☆27Feb 14, 2020Updated 6 years ago
- Yet another dependency parser, integrated with tokenizer, tagger and visualization tool.☆11Mar 18, 2018Updated 8 years ago
- Latex Template for AutoML-Conf☆17Feb 19, 2026Updated 2 months ago