Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".
☆137Mar 18, 2024Updated 2 years ago
Alternatives and similar repositories for KANO
Users that are interested in KANO are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]☆91Feb 3, 2024Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆320Nov 4, 2023Updated 2 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆122Sep 17, 2024Updated last year
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆194Dec 17, 2024Updated last year
- Code and Data for the paper: Graph Sampling-based Meta-Learning for Molecular Property Prediction [IJCAI2023]☆20Jun 29, 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 collection of resources related with Knowledge-augmented Graph Machine Learning for Drug Discovery.☆25Jun 28, 2024Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆212Sep 20, 2022Updated 3 years ago
- Code for InstructBioMol, implementing the Nature Machine Intelligence paper "Advancing Biomolecular Understanding and Design Following Hu…☆31Aug 2, 2025Updated 9 months ago
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆66Feb 22, 2024Updated 2 years ago
- ☆15Jun 7, 2022Updated 3 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆129Jun 9, 2023Updated 2 years ago
- [ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models☆293Oct 28, 2024Updated last year
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆15Jun 9, 2023Updated 2 years ago
- ☆23Oct 11, 2022Updated 3 years 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.
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆539Jun 17, 2023Updated 2 years ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆23Oct 16, 2023Updated 2 years ago
- a multi-property optimization method.☆34Dec 10, 2024Updated last year
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆11May 16, 2023Updated 3 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Sep 7, 2023Updated 2 years ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆220Mar 31, 2023Updated 3 years ago
- Repository for MolFormer☆395Sep 17, 2025Updated 8 months ago
- A quantitative benchmark and analysis of molecular large language models.☆19Jun 3, 2025Updated 11 months ago
- Official Repository for the Uni-Mol Series Methods☆1,105May 29, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- 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
- ☆31Jan 20, 2026Updated 4 months ago
- Retrosynthetic prediction with Atom Environments☆38May 30, 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
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆17Dec 24, 2024Updated last year
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆56Feb 27, 2025Updated last year
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆55Jun 23, 2025Updated 11 months ago
- ☆48Nov 9, 2023Updated 2 years ago
- pre-training BERT with molecular data☆51Oct 13, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆220Apr 11, 2023Updated 3 years ago
- Open-Protein is an open source pre-training platform that supports multiple protein pre-training models and downstream tasks.☆19Apr 14, 2023Updated 3 years ago
- ☆78Sep 17, 2023Updated 2 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆130Sep 17, 2024Updated last year
- 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
- Code for Molformer (AAAI 2023)☆96Jun 14, 2025Updated 11 months ago
- Mastery of a Three-Word Language for Knowledge Graph Completion☆33Feb 24, 2025Updated last year