Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
☆212Sep 20, 2022Updated 3 years ago
Alternatives and similar repositories for GraphMVP
Users that are interested in GraphMVP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆130Jun 9, 2023Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆319Nov 4, 2023Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆386Feb 25, 2026Updated last month
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 3 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆128Aug 18, 2023Updated 2 years ago
- Official Repository for the Uni-Mol Series Methods☆1,092May 29, 2025Updated 10 months ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆219Mar 31, 2023Updated 3 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆538Jun 17, 2023Updated 2 years ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆50Dec 18, 2024Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆136Mar 18, 2024Updated 2 years ago
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆252Jun 27, 2025Updated 9 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Jul 27, 2023Updated 2 years ago
- [ICLR 2022] OntoProtein: Protein Pretraining With Gene Ontology Embedding☆151Mar 10, 2025Updated last year
- A powerful and flexible machine learning platform for drug discovery☆1,573Aug 12, 2024Updated last year
- GEOM: Energy-annotated molecular conformations☆245Apr 24, 2022Updated 3 years ago
- ☆96Jun 14, 2025Updated 9 months ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆275Jun 9, 2023Updated 2 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆83Jun 21, 2022Updated 3 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆353Oct 3, 2023Updated 2 years ago
- Strategies for Pre-training Graph Neural Networks☆1,056Jul 29, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆34Mar 29, 2024Updated 2 years ago
- This is the official implementation of the paper: Fractional Denoising for 3D Molecular Pre-training☆22Mar 30, 2024Updated 2 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆219Apr 26, 2023Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆220Apr 11, 2023Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆433Jun 28, 2022Updated 3 years ago
- ☆78Sep 17, 2023Updated 2 years ago
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆62Feb 16, 2023Updated 3 years ago
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆56Feb 27, 2025Updated last year
- ☆166Mar 14, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆10Nov 17, 2020Updated 5 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Sep 7, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆554Dec 1, 2022Updated 3 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆122Sep 17, 2024Updated last year
- ☆170Feb 28, 2022Updated 4 years ago
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering System☆129Jul 25, 2024Updated last year