most citedUnderstanding the Capabilities of Molecular Graph Neural Networks in Materials Science Through Multimodal Learning and Physical Context Encoding

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cs.MA2025★ 1 cited

xChemAgents: Agentic AI for Explainable Quantum Chemistry

Can Polat, Mehmet Tuncel, Mustafa Kurban +2

Recent progress in multimodal graph neural networks has demonstrated that augmenting atomic XYZ geometries with textual chemical descriptors can enhance predictive accuracy across…