Hierarchical Generation of Molecular Graphs using Structural Motifs
☆441Jun 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)☆170Sep 29, 2022Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆988Jul 8, 2024Updated 2 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆328Jan 4, 2024Updated 2 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.
- Benchmarks for generative chemistry☆528Feb 11, 2024Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆862May 17, 2025Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆2,434Aug 4, 2026Updated last week
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆191Dec 5, 2025Updated 8 months ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆76Feb 6, 2019Updated 7 years ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆150Jan 29, 2019Updated 7 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- 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.
- ☆377May 24, 2025Updated last year
- 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
- Python package for graph neural networks in chemistry and biology☆808Nov 1, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- ☆428Apr 18, 2022Updated 4 years ago
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆559Mar 24, 2023Updated 3 years ago
- Graph-based genetic algorithm☆94Jun 15, 2021Updated 5 years ago
- active learning for accelerated high-throughput virtual screening☆212Jun 15, 2024Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆44Apr 4, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆381Feb 13, 2026Updated 6 months ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆69Nov 13, 2022Updated 3 years ago
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- ☆360Oct 12, 2022Updated 3 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆408Nov 16, 2023Updated 2 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆294Oct 25, 2023Updated 2 years ago
- ☆180Apr 22, 2022Updated 4 years ago
- ☆572Jul 10, 2022Updated 4 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.
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated last month
- ☆175Jul 15, 2023Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆47Aug 3, 2021Updated 5 years ago
- GEOM: Energy-annotated molecular conformations☆253Apr 24, 2022Updated 4 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆175Oct 29, 2018Updated 7 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆205Dec 10, 2020Updated 5 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆71Nov 20, 2023Updated 2 years ago