Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
☆319Nov 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
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☆386Feb 25, 2026Updated last month
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆137Mar 18, 2024Updated 2 years ago
- 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
- Repository for MolFormer☆385Sep 17, 2025Updated 6 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆130Sep 17, 2024Updated last year
- Official Repository for the Uni-Mol Series Methods☆1,081May 29, 2025Updated 9 months ago
- ☆11Jun 4, 2021Updated 4 years ago
- Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …☆20Aug 30, 2022Updated 3 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆130Jun 9, 2023Updated 2 years ago
- Strategies for Pre-training Graph Neural Networks☆1,054Jul 29, 2023Updated 2 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆128Aug 18, 2023Updated 2 years ago
- The official implementation of dual-view molecule pre-training.☆43Nov 22, 2021Updated 4 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆427Jun 28, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- pre-training BERT with molecular data☆50Oct 13, 2021Updated 4 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆121Sep 17, 2024Updated last year
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆537Jun 17, 2023Updated 2 years ago
- Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]☆91Feb 3, 2024Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆220Apr 11, 2023Updated 2 years ago
- ☆171Feb 28, 2022Updated 4 years ago
- ☆52Nov 1, 2020Updated 5 years ago
- The PyTorch implementation of MoMu, described in "Natural Language-informed Modeling of Molecule Graphs".☆29Jul 17, 2023Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆836May 17, 2025Updated 10 months ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆23Jul 11, 2022Updated 3 years ago
- ☆286Feb 11, 2026Updated last month
- Official PyTorch implementation of "Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks"☆37Dec 14, 2022Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- ☆78Sep 17, 2023Updated 2 years ago
- Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集☆1,108Aug 21, 2025Updated 7 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆208Feb 15, 2025Updated last year
- AGILE Platform: A Deep Learning-Powered Approach to Accelerate LNP Development for mRNA Delivery☆53May 16, 2025Updated 10 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆961Jul 8, 2024Updated last year
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆322Jan 4, 2024Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 3 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆488Oct 27, 2024Updated last year
- a multi-property optimization method.☆31Dec 10, 2024Updated last year
- The graph-convolutional neural network for pka prediction☆94Jan 11, 2024Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,302Mar 17, 2026Updated last week