Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)
☆37Apr 6, 2026Updated last month
Alternatives and similar repositories for RxnFlow
Users that are interested in RxnFlow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- QGFN: Controllable Greediness with Action Values - Code☆11May 17, 2024Updated 2 years ago
- ☆86Jan 11, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆13Oct 9, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A GFlowNet with a chemical synthesis action space.☆129Jan 31, 2025Updated last year
- ☆10Jul 30, 2024Updated last year
- ☆14May 15, 2024Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30May 13, 2026Updated last week
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- ☆67Mar 11, 2023Updated 3 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆61Feb 24, 2026Updated 3 months ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆31Apr 2, 2025Updated last year
- ☆12Aug 30, 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.
- ☆20Jul 3, 2024Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆86Apr 7, 2026Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32May 17, 2024Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆59Mar 30, 2026Updated last month
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆96Jul 15, 2025Updated 10 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆93Mar 31, 2026Updated last month
- ☆59Feb 17, 2026Updated 3 months 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.
- ☆42Mar 26, 2025Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Molecular Out-Of-Distribution☆41Apr 16, 2025Updated last year
- ☆21May 28, 2025Updated 11 months ago
- ☆21Mar 20, 2026Updated 2 months ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆166Oct 1, 2024Updated last year
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆15Jun 9, 2024Updated last year
- Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advan…☆31Jul 24, 2025Updated 10 months ago
- ☆17Feb 5, 2024Updated 2 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.
- ☆23Mar 8, 2024Updated 2 years ago
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆23Dec 9, 2023Updated 2 years ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated last year
- Synthetic Accessibility via Fragment Assembly Generation☆23Apr 18, 2026Updated last month
- Official implementation of SketchMol.☆33Feb 14, 2025Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 8 months ago
- ☆38May 22, 2024Updated 2 years ago