Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
☆317Nov 4, 2023Updated 2 years ago
Alternatives and similar repositories for MolCLR
Users that are interested in MolCLR are comparing it to the libraries listed below
Sorting:
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Sep 20, 2022Updated 3 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆384Feb 25, 2026Updated last week
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆173Oct 8, 2023Updated 2 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
- Repository for MolFormer☆376Sep 17, 2025Updated 5 months ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Sep 17, 2024Updated last year
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Aug 30, 2022Updated 3 years ago
- Official Repository for the Uni-Mol Series Methods☆1,067May 29, 2025Updated 9 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆424Jun 28, 2022Updated 3 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆129Jun 9, 2023Updated 2 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆537Jun 17, 2023Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆218Apr 11, 2023Updated 2 years ago
- pre-training BERT with molecular data☆50Oct 13, 2021Updated 4 years ago
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"