Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)
☆27Jun 9, 2025Updated 9 months ago
Alternatives and similar repositories for RGFN
Users that are interested in RGFN are comparing it to the libraries listed below
Sorting:
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design☆16Jul 16, 2025Updated 7 months ago
- A GFlowNet with a chemical synthesis action space.☆118Jan 31, 2025Updated last year
- ☆17Dec 5, 2024Updated last year
- Transformer for End to End Molecule Property Prediction☆11Jun 1, 2022Updated 3 years ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 10 months ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Jan 8, 2026Updated 2 months ago
- Fragment-based Molecular Expansion☆27Jan 11, 2024Updated 2 years ago
- ☆77Jan 11, 2025Updated last year
- ☆26Apr 14, 2024Updated last year
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆31Oct 23, 2025Updated 4 months ago
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the …☆24May 26, 2023Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆58Jan 7, 2025Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆30Sep 30, 2025Updated 5 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 3 weeks ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Feb 20, 2024Updated 2 years ago
- Thompson Sampling☆78May 7, 2025Updated 10 months ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆30Oct 17, 2023Updated 2 years ago
- ☆40Apr 10, 2025Updated 10 months ago
- ☆33Jun 3, 2021Updated 4 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆95Jul 11, 2024Updated last year
- ☆38May 22, 2024Updated last year
- A single model for all your molecular design tasks☆169Sep 17, 2025Updated 5 months ago
- ☆10Feb 3, 2025Updated last year
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- The source code for "MG-BERT: Multi-Graph Augmented BERT for Masked Language Modeling" paper (NAACL 2021, TextGraphs-15).☆12Jun 11, 2021Updated 4 years ago
- Automatically notifies you of start and completion using environment variables☆13Aug 4, 2023Updated 2 years ago
- MCP Server Implementation on Kakao Developers API to connect an AI Agent☆14Jun 26, 2025Updated 8 months ago
- TED-GEN: a universal, efficient image generation framework for electron microscopy☆10May 7, 2025Updated 10 months ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆50Nov 3, 2025Updated 4 months ago
- Combinatorial antibiotic generation☆195Jan 13, 2026Updated last month
- The default theme for Ghost with localization support☆11Feb 15, 2026Updated 3 weeks ago
- A geometric deep learning model for predicting molecular tensorial properties and selected spectra with high accurately and efficiency☆12Nov 10, 2024Updated last year
- ☆10Dec 3, 2019Updated 6 years ago