相关论文: Molecular Graph Representation Learning Integratin…

Multimodal large language models (MLLMs) have shown remarkable capabilities in multimodal perception and understanding tasks. However, their effectiveness in specialized domains, such as remote sensing and medical imaging, remains limited.…

Graph based molecular representation learning is essential for accurately predicting molecular properties in drug discovery and materials science; however, it faces significant challenges due to the intricate relationships among molecules…

In recent years, artificial intelligence has played an important role on accelerating the whole process of drug discovery. Various of molecular representation schemes of different modals (e.g. textual sequence or graph) are developed. By…

We study whether Large Language Models (LLMs) inherently capture domain-specific nuances in natural language. Our experiments probe the domain sensitivity of LLMs by examining their ability to distinguish queries from different domains…

Deep learning has achieved remarkable success in learning representations for molecules, which is crucial for various biochemical applications, ranging from property prediction to drug design. However, training Deep Neural Networks (DNNs)…

Accurately predicting molecular properties is a challenging but essential task in drug discovery. Recently, many mono-modal deep learning methods have been successfully applied to molecular property prediction. However, the inherent…

The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…

Recent efforts leverage Large Language Models (LLMs) for modeling text-attributed graph structures in node classification tasks. These approaches describe graph structures for LLMs to understand or aggregate LLM-generated textual attribute…

Molecular representation learning (MRL) is a fundamental task for drug discovery. However, previous deep-learning (DL) methods focus excessively on learning robust inner-molecular representations by mask-dominated pretraining framework,…

Discovering good process models is essential for different process analysis tasks such as conformance checking and process improvements. Automated process discovery methods often overlook valuable domain knowledge. This knowledge, including…

Machine learning practitioners often face significant challenges in formally integrating their prior knowledge and beliefs into predictive models, limiting the potential for nuanced and context-aware analyses. Moreover, the expertise needed…

Recent years have witnessed rapid advances in graph representation learning, with the continuous embedding approach emerging as the dominant paradigm. However, such methods encounter issues regarding parameter efficiency, interpretability,…

The precise prediction of molecular properties is essential for advancements in drug development, particularly in virtual screening and compound optimization. The recent introduction of numerous deep learning-based methods has shown…

Large Language Models (LLMs) have revolutionized natural language processing tasks, demonstrating their exceptional capabilities in various domains. However, their potential for behavior graph understanding in job recommendations remains…

Molecular property prediction using deep learning (DL) models has accelerated drug and materials discovery, but the resulting DL models often lack interpretability, hindering their adoption by chemists. This work proposes developing…

Accurate molecular property prediction requires integrating complementary information from molecular structure and chemical semantics. In this work, we propose LGM-CL, a local-global multimodal contrastive learning framework that jointly…

Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate…

Learning on Graphs has attracted immense attention due to its wide real-world applications. The most popular pipeline for learning on graphs with textual node attributes primarily relies on Graph Neural Networks (GNNs), and utilizes shallow…

Causal discovery aims to estimate causal structures among variables based on observational data. Large Language Models (LLMs) offer a fresh perspective to tackle the causal discovery problem by reasoning on the metadata associated with…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…