☆77Sep 17, 2023Updated 2 years ago
Alternatives and similar repositories for CMPNN
Users that are interested in CMPNN are comparing it to the libraries listed below
Sorting:
- Code of our IJCAI2021 paper: "Learning Attributed Graph Representation with Communicative Message Passing Transformer"☆40Mar 19, 2022Updated 3 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Sep 17, 2024Updated last year
- ☆59Jul 16, 2021Updated 4 years ago
- N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)☆40Apr 14, 2021Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering System☆127Jul 25, 2024Updated last year
- Protein-protein interacting site predictor using deep graph convolutional network☆12Jan 3, 2023Updated 3 years ago
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Oct 21, 2023Updated 2 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆384Updated this week
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Sep 20, 2022Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,269Updated this week
- Descriptor computation(chemistry) and (optional) storage for machine learning☆275Oct 26, 2024Updated last year
- ☆25May 29, 2025Updated 9 months ago
- Efficient Learning of Message Passing Neural Networks for Molecular Property Production☆18Feb 23, 2020Updated 6 years ago
- ☆19Sep 4, 2025Updated 5 months ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆165Jul 9, 2022Updated 3 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Sep 7, 2023Updated 2 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Apr 22, 2019Updated 6 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆315Nov 4, 2023Updated 2 years ago
- ☆16Oct 28, 2024Updated last year
- The official implementation of the Molecule Attention Transformer.☆249Apr 1, 2020Updated 5 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆424Jun 28, 2022Updated 3 years ago
- ☆31Feb 22, 2022Updated 4 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33May 8, 2022Updated 3 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Aug 30, 2022Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆956Jul 8, 2024Updated last year
- ☆51Aug 8, 2022Updated 3 years ago
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆137Mar 18, 2024Updated last year
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆145Oct 26, 2025Updated 4 months ago
- Python package for graph neural networks in chemistry and biology☆793Nov 1, 2023Updated 2 years ago
- A multi-model framework for blood-brain barrier permeability discovery☆17Jun 6, 2022Updated 3 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 7 years ago
- This is a code for compound-protein interaction (CPI) prediction based on a graph neural network (GNN) for compounds and a convolutional …☆166Nov 28, 2020Updated 5 years ago
- Strategies for Pre-training Graph Neural Networks☆1,052Jul 29, 2023Updated 2 years ago
- PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms☆57Mar 9, 2023Updated 2 years ago
- Communicative Message Passing for Inductive Relation Reasoning(AAAI-2021)☆35Oct 27, 2022Updated 3 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Oct 15, 2022Updated 3 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆59Jun 29, 2023Updated 2 years ago