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
Alternatives and similar repositories for 3DInfomax
Users that are interested in 3DInfomax 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)☆218Sep 20, 2022Updated 3 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆321Nov 4, 2023Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆546Feb 19, 2025Updated last year
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- ☆165Mar 14, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 2 months ago
- Strategies for Pre-training Graph Neural Networks☆1,066Jul 29, 2023Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆48Jul 27, 2023Updated 2 years ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆32Dec 8, 2023Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆252Apr 24, 2022Updated 4 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆285Feb 10, 2024Updated 2 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆389Feb 25, 2026Updated 4 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆133Jun 9, 2023Updated 3 years ago
- ☆538Feb 23, 2022Updated 4 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆439Jun 28, 2022Updated 4 years ago
- Code for Molformer (AAAI 2023)☆96Jun 14, 2025Updated last year
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆499Oct 27, 2024Updated last year
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Graph neural networks for molecular design.☆381Mar 11, 2023Updated 3 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆82Jul 17, 2023Updated 2 years ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆135Jul 29, 2021Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Official Repository for the Uni-Mol Series Methods☆1,121May 29, 2025Updated last year
- ☆10Nov 17, 2020Updated 5 years ago
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆61Feb 16, 2023Updated 3 years ago
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆540Jun 17, 2023Updated 3 years ago
- E(3) Steerable Graph Neural Network☆128Feb 10, 2023Updated 3 years ago
- A powerful and flexible machine learning platform for drug discovery☆1,584Aug 12, 2024Updated last year
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆359Dec 22, 2022Updated 3 years ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Apr 28, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 10 months ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆131Sep 17, 2024Updated last year
- Python package for graph neural networks in chemistry and biology☆805Nov 1, 2023Updated 2 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Mar 25, 2023Updated 3 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago