MoFlow: an invertible flow model for generating molecular graphs
☆148Mar 14, 2023Updated 2 years ago
Alternatives and similar repositories for moflow
Users that are interested in moflow are comparing it to the libraries listed below
Sorting:
- A Flow-based Variational Autoencoder for Molecule Generation☆10Feb 21, 2022Updated 4 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆98Jun 21, 2022Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆958Jul 8, 2024Updated last year
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 2 years ago
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 2 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆546Dec 1, 2022Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Aug 3, 2021Updated 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
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆319Jan 4, 2024Updated 2 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Jul 4, 2019Updated 6 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆424Jun 28, 2022Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Aug 3, 2021Updated 4 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆189Dec 5, 2025Updated 3 months ago
- Generative model for molecular distance geometry☆38Mar 24, 2023Updated 2 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆202Dec 10, 2020Updated 5 years ago
- Benchmarks for generative chemistry☆502Feb 11, 2024Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Nov 13, 2022Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- ☆76Sep 19, 2022Updated 3 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆292Oct 25, 2023Updated 2 years ago
- ☆58Aug 20, 2021Updated 4 years ago
- source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molec…☆110Sep 17, 2025Updated 5 months ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆150Jan 29, 2019Updated 7 years ago
- Implementation of MolSearch paper☆23Sep 9, 2023Updated 2 years ago
- ☆169Jul 15, 2023Updated 2 years ago
- ☆31Feb 22, 2022Updated 4 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Jul 17, 2023Updated 2 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆165Jul 9, 2022Updated 3 years ago
- A deep learning model for small molecule drug discovery and cheminformatics based on SMILES☆179Jun 20, 2023Updated 2 years ago
- Molecule SMILES generation with GAN and Reinforcement Learning (Training Language GAN from scratch)☆13Sep 12, 2021Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- Diffusion-based molecule conformer generation☆46Apr 22, 2024Updated last year
- ☆359Oct 12, 2022Updated 3 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆17Sep 29, 2023Updated 2 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Nov 7, 2024Updated last year
- ☆170Feb 28, 2022Updated 4 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆235Mar 10, 2023Updated 2 years ago