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Introduction to Graph Machine Learning

Hugging Face Blog · huggingface.co · January 3, 2023
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#machine learning Open access Mar 2024

Integration of molecular coarse-grained model into geometric representation learning framework for protein-protein complex property prediction

MCGLPPI, a novel geometric representation learning framework that combines graph neural networks (GNNs) with the MARTINI molecular coarse-grained (CG) model to predict overall PPI properties accurately and efficiently, offers an effective and efficient solution for PPI overall property predictions.

Yang Yue, Shu Li, Yihua Cheng et al. · 15 citations

PepPCBench is a Comprehensive Benchmarking Framework for Protein-Peptide Complex Structure Prediction

PepPCBench enables a robust evaluation of PFNN-based methods and supports their continued development for peptide-protein structure prediction, and highlights the influence of peptide length, conformational flexibility, and training set similarity on prediction accuracy.

Si-Long Zhai, Huifeng Zhao, Ji-Ke Wang et al. · 13 citations · ⚡1
#machine learning Open access Sep 2025

Unified and explainable molecular representation learning for imperfectly annotated data from the hypergraph view

OmniMol is presented, a framework using hypergraphs to improve predictions of molecular properties, addressing challenges of imperfect data annotation and enhancing model explainability, and achieves state-of-the-art performance in properties prediction.

Bowen Wang, Junyou Li, Donghao Zhou et al. · 11 citations

DRHIN: An Integrated and Interactive Web Server for Drug Repositioning

The DRHIN platform provides a code-free portal supporting three key predictive tasks: discovering drug-disease associations, repurposing existing drugs for new indications, and identifying potential therapies for specific diseases, making analyses accessible and reproducible.

Bowei Zhao, Dongxu Li, Yue Yang et al. · 10 citations · ⚡1

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