An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)
☆17Dec 24, 2024Updated last year
Alternatives and similar repositories for IEM
Users that are interested in IEM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- EDBench: Large-Scale Electron Density Data for Molecular Modeling (NeurIPS 2025)☆23May 12, 2026Updated 3 months ago
- ☆26Mar 20, 2026Updated 4 months ago
- The official repository for "Multi-channel learning for integrating structural hierarchies into context-dependent molecular representatio…☆15Feb 25, 2025Updated last year
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆12Sep 6, 2024Updated last year
- Official implementation of paper: MolAE: Auto-Encoder Based Molecular Representation Learning With 3D Cloze Test Objective (icml 2024)☆12Jul 4, 2024Updated 2 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.
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆49Dec 18, 2024Updated last year
- ☆12Jun 14, 2025Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆56Apr 30, 2025Updated last year
- A curated list of awesome AI and Bioinformatics.☆56Mar 5, 2023Updated 3 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆136Jun 9, 2023Updated 3 years ago
- Official code implementation of PremuNet model.☆17Jun 3, 2025Updated last year
- The code for SCAGE.☆24Nov 30, 2025Updated 8 months ago
- A LLM-based Agent Framework for Drug Discovery☆23Jan 11, 2026Updated 7 months ago
- ☆19Feb 5, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- AI for Chemical Spectra☆18Updated this week
- 3D molecular fingerprints (E3FP) paper repo☆15Mar 14, 2021Updated 5 years ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆21Sep 28, 2024Updated last year
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆56Feb 27, 2025Updated last year
- ☆19Jun 14, 2025Updated last year
- few-shot compound activity regression☆12Aug 19, 2024Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- ☆31Sep 8, 2024Updated last year
- ☆16Nov 5, 2024Updated 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.
- ☆17Jun 16, 2022Updated 4 years ago
- 基于 yolomark的半自动化标注工具☆13May 5, 2019Updated 7 years ago
- Data Augmentation for Supervised Graph Outlier Detection with Latent Diffusion Models☆15Sep 3, 2025Updated 11 months ago
- [ICLR 2025] The source code of "MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra"☆20Apr 19, 2025Updated last year
- 📊 Create visualizations from numbers in documents.☆14Dec 19, 2023Updated 2 years ago
- Predicting molecular structure from multimodal spectroscopic data☆29Jun 19, 2026Updated last month
- Graph Neural Networks for Drug Efficacy Prediction☆12Sep 11, 2022Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆215Feb 15, 2025Updated last year
- Chiral Version of the MinHashed Atom-Pair Fingerprint☆25Dec 20, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆16Mar 16, 2023Updated 3 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆44Apr 24, 2024Updated 2 years ago
- structure-based explanation methods☆29Apr 27, 2024Updated 2 years ago
- Kimariyb 的科研绘图脚本，涵括很多类型的曲线图☆10Nov 1, 2023Updated 2 years ago
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆22Mar 26, 2024Updated 2 years ago
- ☆12Sep 20, 2021Updated 4 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year