相关论文: Exploring Hierarchical Molecular Graph Representat…

A graph neural network (GNN) is a good choice for predicting the chemical properties of molecules. Compared with other deep networks, however, the current performance of a GNN is limited owing to the "curse of depth." Inspired by…

Research on long non-coding RNAs (lncRNAs) has garnered significant attention due to their critical roles in gene regulation and disease mechanisms. However, the complexity and diversity of lncRNA sequences, along with the limited knowledge…

Large Language Models (LLMs) are being employed widely to automate tasks across the software development life-cycle. It is, however, unclear whether these tasks are performed consistently with respect to the semantics of the artefacts being…

Recent advances in generative artificial intelligence (AI), and particularly the integration of large language models (LLMs), have had considerable impact on multiple domains. Meanwhile, enhancing dynamic network performance is a crucial…

Although Large Language Models (LLMs) have demonstrated potential in processing graphs, they struggle with comprehending graphical structure information through prompts of graph description sequences, especially as the graph size increases.…

Large Language Models (LLMs) have made great strides in areas such as language processing and computer vision. Despite the emergence of diverse techniques to improve few-shot learning capacity, current LLMs fall short in handling the…

Graph Neural Networks (GNNs) have emerged as powerful models for learning from graph-structured data. However, GNNs lack the inherent semantic understanding capability of rich textual node attributes, limiting their effectiveness in…

Natural Language Processing (NLP) is witnessing a remarkable breakthrough driven by the success of Large Language Models (LLMs). LLMs have gained significant attention across academia and industry for their versatile applications in text…

Handling graph data is one of the most difficult tasks. Traditional techniques, such as those based on geometry and matrix factorization, rely on assumptions about the data relations that become inadequate when handling large and complex…

Understanding how chemical perturbations propagate through biological systems is essential for robust molecular property prediction. While most existing methods focus on chemical structures alone, recent advances highlight the crucial role…

Large Language Models (LLMs) exhibit strong reasoning capabilities on structured tasks, yet the internal mechanisms underlying such behaviors remain poorly understood. Existing interpretation methods mainly focus on token-level…

The need to analyze graphs is ubiquitous across various fields, from social networks to biological research and recommendation systems. Therefore, enabling the ability of large language models (LLMs) to process graphs is an important step…

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

Recently, Large Language Models (LLM) have demonstrated impressive capability to solve a wide range of tasks. However, despite their success across various tasks, no prior work has investigated their capability in the biomedical domain yet.…

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

Graph data contains rich node features and unique edge information, which have been applied across various domains, such as citation networks or recommendation systems. Graph Neural Networks (GNNs) are specialized for handling such data and…

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…