Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)
☆12Apr 7, 2021Updated 5 years ago
Alternatives and similar repositories for JTNN-VAE
Users that are interested in JTNN-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:
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆16Jan 25, 2024Updated 2 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 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.
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- DeepTTC: a transformer-based model for predicting cancer drug response☆21Jun 1, 2023Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆70Oct 11, 2022Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Part of official implementation of "Natural language-informed learning of molecule graphs"☆19Jul 17, 2023Updated 3 years ago
- ☆27May 15, 2019Updated 7 years ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆151Jan 13, 2026Updated 9 months ago
- ☆18Apr 11, 2023Updated 3 years ago
- Pulls all geometry information from cccbdb.nist.gov for the specified chemical formula☆10Aug 6, 2017Updated 9 years ago
- ☆21Dec 22, 2024Updated last year
- 基于知识图谱和推荐系统的药物靶标相互作用预测框架☆20Nov 26, 2022Updated 3 years ago
- Refined and extended version of ChemTS☆123Jul 30, 2026Updated 2 months ago
- Multi-task gradient boosting decision tree☆13Apr 14, 2023Updated 3 years ago
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Apr 11, 2024Updated 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 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Repository for proposed and ongoing enhancements to Cantera☆13Mar 27, 2023Updated 3 years ago
- BioGraph: an online service and a graph DB for querying and analyzing bioinformatics resources☆11Oct 18, 2018Updated 8 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆18Sep 29, 2023Updated 3 years ago
- ☆12Feb 12, 2024Updated 2 years ago
- TREE-G: Decision Trees Contesting Graph Neural Networks, specialized for graph data.☆13Feb 28, 2024Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- ☆11Oct 3, 2026Updated 2 weeks ago
- ☆22Sep 24, 2022Updated 4 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆25Dec 21, 2017Updated 8 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Feb 6, 2019Updated 7 years ago
- ☆43Apr 21, 2022Updated 4 years ago
- NUPACK is a growing software suite for the analysis and design of nucleic acid structures, devices, and systems.☆15Apr 1, 2021Updated 5 years ago
- ☆24Oct 11, 2022Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆22Sep 23, 2025Updated last year
- Source code and data repository for "Ensembles of knowledge graph embedding models improve predictions for drug discovery"☆20Sep 9, 2026Updated last month