MMGX: Multiple Molecular Graph eXplainable Discovery
☆22Jan 8, 2026Updated last month
Alternatives and similar repositories for MMGX
Users that are interested in MMGX are comparing it to the libraries listed below
Sorting:
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆11Aug 28, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆14Mar 7, 2024Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 5 months ago
- ☆13Oct 9, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆14Jan 22, 2024Updated 2 years ago
- Official implementation of SketchMol.☆32Feb 14, 2025Updated last year
- ☆13Nov 26, 2024Updated last year
- Automatically exported from code.google.com/p/acpype☆12May 11, 2015Updated 10 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated last year
- ☆18Aug 5, 2023Updated 2 years ago
- BayeshERG Official Repository☆16May 30, 2025Updated 9 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆35Sep 15, 2023Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- Refined and extended version of ChemTS☆120Updated this week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 3 months ago
- a multi-property optimization method.☆32Dec 10, 2024Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆27Jun 9, 2025Updated 8 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Dec 3, 2025Updated 3 months ago
- ☆17May 14, 2022Updated 3 years ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆24Jun 30, 2025Updated 8 months ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Jul 23, 2024Updated last year
- Code for ApoDock☆21Apr 7, 2025Updated 10 months ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆88Oct 27, 2023Updated 2 years ago
- fuses molecular language and graph representation for property prediction☆23Jun 1, 2024Updated last year
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- Augmented Memory and Beam Enumeration implementation☆26Jun 9, 2024Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆270Feb 22, 2026Updated last week
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated last year
- ☆22Mar 11, 2023Updated 2 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆105Dec 1, 2024Updated last year
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆112Updated this week
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆31Oct 23, 2025Updated 4 months ago
- ☆29Oct 29, 2023Updated 2 years ago