Junctional Tree Variational Auto-encoder
☆27Feb 14, 2020Updated 6 years ago
Alternatives and similar repositories for jtvae
Users that are interested in 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:
- Implementation of GraphNVP(https://arxiv.org/abs/1905.11600) using PyTorch.☆13Jun 12, 2021Updated 4 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆98Jun 21, 2022Updated 3 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆43Sep 25, 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
- AI Agents on 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.
- G-SchNet - a generative model for 3d molecular structures☆146Mar 24, 2023Updated 3 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24May 18, 2026Updated last week
- ☆41Jun 3, 2025Updated 11 months ago
- GraSeq: Graph and Sequence Fusion Learning for Molecular Property Prediction. In CIKM 2020.☆16Feb 10, 2021Updated 5 years ago
- Multi-view Graph Contrastive Representation Learning for Drug-drug Interaction Prediction☆45Dec 13, 2021Updated 4 years ago
- Few-shot machine learning for low-data drug discovery.☆20Jun 24, 2022Updated 3 years ago
- ☆20Aug 5, 2025Updated 9 months ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆32Jul 29, 2025Updated 10 months ago
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Feb 23, 2020Updated 6 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A package containing neural network architectures based on Variational Autoencoders (VAE) and Restricted Boltzmann Machines (RBM) for lea…☆12Dec 23, 2021Updated 4 years ago
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Jul 11, 2023Updated 2 years ago
- Serializing molecule 3D structures☆14Nov 27, 2024Updated last year
- Graph Generative Model (Pytorch implementation)☆16Jun 26, 2020Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 4 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- 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
- ☆11Sep 2, 2024Updated last year
- Official implementation of IJCAI'23 paper "MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation"☆14Aug 27, 2023Updated 2 years ago
- semi-supervised learning for molecular property prediction☆52Aug 17, 2021Updated 4 years ago
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 5 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆98Mar 2, 2023Updated 3 years ago
- Sci-Hub的非官方Python API和命令行工具。更新了Sci-Hub可用地址,在中国能正常使用。原版见https://github.com/zaytoun/scihub.py☆11Jun 26, 2020Updated 5 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 2 years ago
- Source codes for our IJCAI 2021 paper "User-as-Graph: User Modeling with Heterogeneous Graph Pooling for News Recommendation"☆17May 3, 2022Updated 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.
- Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design☆20Sep 20, 2020Updated 5 years ago
- PyEMMA Jupyter Notebooks☆13Jan 28, 2021Updated 5 years ago
- Code related to the paper "Asynchronous Batch Bayesian Optimisation with Improved Local Penalisation"☆13May 8, 2019Updated 7 years ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Mar 20, 2018Updated 8 years ago
- ☆12Apr 12, 2026Updated last month
- Design of metal-organic frameworks using deep dreaming approaches☆21Dec 2, 2025Updated 5 months ago
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago