MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. conformation-invariance 3. interpretability. MolKGNN uses a novel molecular convolution to leverage the similarity of molecular neighborhood and kernels. It shows superior results in realistic drug discovery dataset…
☆14Jan 22, 2024Updated 2 years ago
Alternatives and similar repositories for MolKGNN
Users that are interested in MolKGNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆20Jun 28, 2023Updated 2 years ago
- Implementation for SuperWater☆41Jan 9, 2026Updated 2 months ago
- ☆20Aug 26, 2021Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 2 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆26Jul 22, 2022Updated 3 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- ☆15Jan 21, 2025Updated last year
- Insights into the inner workings of transformer models for protein function prediction☆14Feb 9, 2024Updated 2 years ago
- Large-scale Data Classification based on the Integrated Fusion of Fuzzy Learning and Graph Neural Network☆13Nov 2, 2023Updated 2 years ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Jan 8, 2026Updated 2 months ago
- ☆38Jun 3, 2023Updated 2 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆17Sep 14, 2022Updated 3 years ago
- ☆34Jun 10, 2025Updated 9 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated 11 months ago
- ☆45Apr 2, 2023Updated 2 years ago
- ☆10Sep 16, 2021Updated 4 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated last year
- Learning image representations for anomaly detection: application to discovery of histological alterations in drug development☆20Jan 9, 2024Updated 2 years ago
- The official implementation of "A Theory of Link Prediction via Relational Weisfeiler-Leman on Knowledge Graphs" (NeurIPS 2023)☆12Sep 1, 2025Updated 6 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction☆16Jun 6, 2024Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆41Mar 13, 2023Updated 3 years ago
- A High-Level training API on top of PyTorch☆18Apr 30, 2018Updated 7 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆30Apr 2, 2025Updated 11 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Oct 16, 2023Updated 2 years ago
- ☆17Mar 11, 2023Updated 3 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- 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.
- ☆42Nov 10, 2020Updated 5 years ago
- This repository includes the implementation of CAGCN and the experiments on link prediction/node classification☆54May 2, 2023Updated 2 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆24Feb 9, 2022Updated 4 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆25Dec 21, 2021Updated 4 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 3 years ago
- This is a curated list of research papers, resources and tools related to using Graph Neural Networks (GNNs) for drug discovery.☆62Apr 1, 2024Updated last year