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Large Language Models (LLMs) have demonstrated substantial efficacy in advancing graph-structured data analysis. Prevailing LLM-based graph methods excel in adapting LLMs to text-rich graphs, wherein node attributes are text descriptions.…

Multimodal Large Language Models (MLLMs) have made significant advancements in recent years, with visual features playing an increasingly critical role in enhancing model performance. However, the integration of multi-layer visual features…

Graph-structured data are the commonly used and have wide application scenarios in the real world. For these diverse applications, the vast variety of learning tasks, graph domains, and complex graph learning procedures present challenges…

Large Language Models (LLMs) have advanced Graph Neural Networks (GNNs) by enriching node representations with semantic features, giving rise to LLM-enhanced GNNs that achieve notable performance gains. However, the robustness of these…

Graphs, as a relational data structure, have been widely used for various application scenarios, like molecule design and recommender systems. Recently, large language models (LLMs) are reorganizing in the AI community for their expected…

Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements…

The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this paper substantially extends prior state-of-the-art on…

Large language models (LLMs) have demonstrated remarkable in-context reasoning capabilities across a wide range of tasks, particularly with unstructured inputs such as language or images. However, LLMs struggle to handle structured data,…

Graph Neural Networks (GNNs) have been widely used in diverse brain network analysis tasks based on preprocessed functional magnetic resonance imaging (fMRI) data. However, their performances are constrained due to high feature sparsity and…

Graph Neural Networks (GNNs) are the currently most effective methods for predicting molecular properties but there remains a need for more accurate models. GNN accuracy can be improved by increasing the model complexity but this also…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Large language models (LLMs), such as GPT4 and LLaMA, are creating significant advancements in natural language processing, due to their strong text encoding/decoding ability and newly found emergent capability (e.g., reasoning). While LLMs…

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be…

This paper introduces GraphOmni, a comprehensive benchmark designed to evaluate the reasoning capabilities of LLMs on graph-theoretic tasks articulated in natural language. GraphOmni encompasses diverse graph types, serialization formats,…

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…

Generative AI, particularly Large Language Models, increasingly integrates graph-based representations to enhance reasoning, retrieval, and structured decision-making. Despite rapid advances, there remains limited clarity regarding when,…

Multimodal molecular representation learning, which jointly models molecular graphs and their textual descriptions, enhances predictive accuracy and interpretability by enabling more robust and reliable predictions of drug toxicity,…

Large language models (LLMs) such as GPT-4 have emerged as frontrunners, showcasing unparalleled prowess in diverse applications, including answering queries, code generation, and more. Parallelly, graph-structured data, an intrinsic data…

Multilingualism in Large Language Models (LLMs) is an yet under-explored area. In this paper, we conduct an in-depth analysis of the multilingual capabilities of a family of a Large Language Model, examining its architecture, activation…