MLGT: A multimodal graph attention network for virtual screening of anti—Uveitis drugs

TL;DR

This paper introduces MLGT, a new AI model that improves virtual screening for anti-Uveitis drugs by integrating molecular features and disease-specific mechanisms.

Contribution

The novel MLGT model combines graph attention networks with multimodal fusion and dynamic attention for enhanced drug screening in Uveitis.

Findings

MLGT achieves 97.7% accuracy and 0.9156 AUC-ROC on a Uveitis compound dataset.

Multimodal fusion and attention mechanisms significantly improve model performance.

The model outperforms existing graph learning and classical machine learning benchmarks.

Abstract

Uveitis is a severe ocular inflammatory disease with complex immune—mediated pathogenesis, posing significant challenges for drug discovery. While artificial intelligence has accelerated virtual screening, existing models often inadequately integrate heterogeneous molecular features or address disease—specific mechanisms. To address these gaps, we propose MLGT (Multimodal Learning with Graph and molecular descriptors for Therapeutics), a novel graph attention network based on GATv2 that synergistically integrates molecular graph topology, bond attributes, and physicochemical descriptors within a unified deep learning framework. The model employs dynamic attention mechanisms to capture non—local atomic interactions and a dual—stream fusion module to combine graph embeddings with molecular descriptors. To mitigate data imbalance and overfitting, we implement label smoothing, class—balanced sampling, and SMILES randomization. Evaluated on a rigorously curated Uveitis—related compound dataset from ChEMBL, MLGT achieves state—of—the—art performance: 97.7% accuracy, 97.2% F1 score, 96.1% recall, and an AUC—ROC of 0.9156, surpassing existing graph learning and classical machine learning benchmarks. Ablation studies confirm the essential roles of multimodal fusion and attention mechanisms. This study provides an efficient, attention—based computational tool for targeted Uveitis drug screening and establishes a scalable AI—driven paradigm for precision drug discovery in complex diseases.

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