Hierarchical Generation of Molecular Graphs using Structural Motifs
☆446Jun 28, 2022Updated 4 years ago
Alternatives and similar repositories for hgraph2graph
Users that are interested in hgraph2graph 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 Autoencoder for Molecular Graph Generation (ICML 2018)☆564Dec 1, 2022Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆169Sep 29, 2022Updated 4 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆996Jul 8, 2024Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆326Jan 4, 2024Updated 2 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 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.
- Benchmarks for generative chemistry☆535Feb 11, 2024Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆865May 17, 2025Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆2,515Updated this week
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆336Jul 20, 2021Updated 5 years ago
- ☆378May 24, 2025Updated last year
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆151Jan 29, 2019Updated 7 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆564Mar 24, 2023Updated 3 years ago
- Deep generative models of voxel grids for structure-based drug discovery☆239Mar 10, 2023Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Feb 6, 2019Updated 7 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Descriptor computation(chemistry) and (optional) storage for machine learning☆283Oct 1, 2026Updated last month
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆192Dec 5, 2025Updated 10 months ago
- ☆430Apr 18, 2022Updated 4 years ago
- ☆180Apr 22, 2022Updated 4 years ago
- Python package for graph neural networks in chemistry and biology☆812Nov 1, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆414Nov 16, 2023Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆69Nov 13, 2022Updated 3 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆386Feb 13, 2026Updated 8 months ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 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.
- active learning for accelerated high-throughput virtual screening☆215Jun 15, 2024Updated 2 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆31May 29, 2021Updated 5 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆294Oct 25, 2023Updated 3 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆55Mar 30, 2020Updated 6 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- Molecule Generation and Translation Framework. This is a joint PyTorch implementation of three papers in VAE-based molecule generation an…☆22Jun 8, 2022Updated 4 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆250Jul 15, 2022Updated 4 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.
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated 3 months ago
- CReM: chemically reasonable mutations framework☆288Sep 23, 2026Updated last month
- ☆576Jul 10, 2022Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆304Updated this week
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆359Dec 22, 2022Updated 3 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆395Feb 25, 2026Updated 8 months ago