tencent-ailab / groverView external linksLinks
This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data
☆383Jun 24, 2025Updated 7 months ago
Alternatives and similar repositories for grover
Users that are interested in grover are comparing it to the libraries listed below
Sorting:
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆314Nov 4, 2023Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Sep 20, 2022Updated 3 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆127Aug 18, 2023Updated 2 years ago
- Official Repository for the Uni-Mol Series Methods☆1,054May 29, 2025Updated 8 months ago
- Strategies for Pre-training Graph Neural Networks☆1,049Jul 29, 2023Updated 2 years ago
- The official implementation of the Molecule Attention Transformer.☆251Apr 1, 2020Updated 5 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆424Jun 28, 2022Updated 3 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆486Oct 27, 2024Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆172Oct 8, 2023Updated 2 years ago
- ☆171Feb 28, 2022Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆950Jul 8, 2024Updated last year
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆534Jun 17, 2023Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆352Dec 22, 2022Updated 3 years ago
- ☆410Apr 18, 2022Updated 3 years ago
- ☆125Sep 16, 2023Updated 2 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆224Jul 15, 2022Updated 3 years ago
- Graphormer is a general-purpose deep learning backbone for molecular modeling.☆2,421Jun 7, 2024Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆354Jul 27, 2025Updated 6 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,262Feb 3, 2026Updated last week
- A powerful and flexible machine learning platform for drug discovery☆1,566Aug 12, 2024Updated last year
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Sep 7, 2023Updated 2 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆122Sep 17, 2024Updated last year
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,205Jul 13, 2025Updated 7 months ago
- ☆77Sep 17, 2023Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,130Jun 10, 2024Updated last year
- Python package for graph neural networks in chemistry and biology☆790Nov 1, 2023Updated 2 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆165Jul 9, 2022Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- ☆165Mar 14, 2024Updated last year
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 2 years ago
- ☆69May 11, 2022Updated 3 years ago
- Graph neural networks for molecular design.☆379Mar 11, 2023Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- [ICLR 2022] OntoProtein: Protein Pretraining With Gene Ontology Embedding☆151Mar 10, 2025Updated 11 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆535Feb 19, 2025Updated 11 months ago
- Associated Repository for "Translation between Molecules and Natural Language"☆192Sep 15, 2023Updated 2 years ago
- ☆283Updated this week
- ☆65May 25, 2021Updated 4 years ago