☆170Feb 28, 2022Updated 4 years ago
Alternatives and similar repositories for MoleculeX
Users that are interested in MoleculeX are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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
- GEOM: Energy-annotated molecular conformations☆247Apr 24, 2022Updated 4 years ago
- ☆165Mar 14, 2024Updated 2 years ago
- Python package for graph neural networks in chemistry and biology☆802Nov 1, 2023Updated 2 years ago
- ☆69May 11, 2022Updated 4 years 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.
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆220Mar 31, 2023Updated 3 years ago
- ☆62Oct 25, 2022Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- A library for graph deep learning research☆2,001Jul 15, 2024Updated last year
- ATOM3D: tasks on molecules in three dimensions☆320Mar 2, 2023Updated 3 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆130Sep 17, 2024Updated last year
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆435Jun 28, 2022Updated 3 years ago
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Jun 30, 2022Updated 3 years ago
- Code for Molformer (AAAI 2023)☆96Jun 14, 2025Updated 11 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- The repository includes evidence that a published paper in TKDE shares surprisingly high similarity to our paper.☆32Dec 18, 2022Updated 3 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Jan 24, 2022Updated 4 years ago
- Hierarchical Inter-Message Passing for Learning on Molecular Graphs☆81Dec 7, 2021Updated 4 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆173Sep 29, 2021Updated 4 years ago
- ☆20Jun 21, 2022Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆47Aug 3, 2021Updated 4 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆388Feb 25, 2026Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆110Dec 15, 2023Updated 2 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.
- A modular framework for neural networks with Euclidean symmetry☆10Jul 1, 2024Updated last year
- Quantum deep field for molecule☆226Feb 20, 2021Updated 5 years ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆27Apr 25, 2021Updated 5 years ago
- Strategies for Pre-training Graph Neural Networks☆1,059Jul 29, 2023Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆204Dec 10, 2020Updated 5 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆320Nov 4, 2023Updated 2 years ago
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆66Feb 22, 2024Updated 2 years ago
- ☆11Aug 3, 2023Updated 2 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.
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆212Sep 20, 2022Updated 3 years ago
- Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your co…☆79May 5, 2023Updated 3 years ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,244Jul 13, 2025Updated 10 months ago
- The official implementation of the Molecule Attention Transformer.☆253Apr 1, 2020Updated 6 years ago
- Associated Repository for "Translation between Molecules and Natural Language"☆194Sep 15, 2023Updated 2 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Sep 7, 2023Updated 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…☆256Jun 27, 2025Updated 10 months ago