相关论文: Cross-Modal Learning for Chemistry Property Predic…

Machine learning (ML) methods have gained increasing popularity in exploring and developing new materials. More specifically, graph neural network (GNN) has been applied in predicting material properties. In this work, we develop a novel…

The field of drug discovery hinges on the accurate prediction of binding affinity between prospective drug molecules and target proteins, especially when such proteins directly influence disease progression. However, estimating binding…

Graph neural networks (GNNs) have emerged as one of the most effective ML techniques for drug effect prediction from drug molecular graphs. Despite having immense potential, GNN models lack performance when using datasets that contain…

Multimodal machine learning is an emerging area of research, which has received a great deal of scholarly attention in recent years. Up to now, there are few studies on multimodal Emotion Recognition in Conversation (ERC). Since Graph…

There is a perceived dichotomy between structure-based and descriptor-based molecular representations used for predictive chemistry tasks. Here, we study the performance, generalizability, and interpretability of the recently proposed…

Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as limited ability to generalize, and inadequate…

Contemporary large language models (LLMs), such as GPT-4 and Llama, have harnessed extensive computational power and diverse text corpora to achieve remarkable proficiency in interpreting and generating domain-specific content, including…

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…

Graphs are a widely used paradigm for representing non-Euclidean data, with applications ranging from social network analysis to biomolecular prediction. While graph learning has achieved remarkable progress, real-world graph data presents…

Motivated by the limitations of current spectral analysis methods-such as reliance on single-modality data, limited generalizability, and poor interpretability-we propose a novel multi-modal spectral analysis framework that integrates prior…

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing…

Prediction and control of chemical mixing are vital for many scientific areas such as subsurface reactive transport, climate modeling, combustion, epidemiology, and pharmacology. Due to the complex nature of mixing in heterogeneous and…

Recently, graph convolutional networks (GCNs) have shown great potential for the task of graph matching. It can integrate graph node feature embedding, node-wise affinity learning and matching optimization together in a unified end-to-end…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

Graph Neural Networks (GNNs) have gained traction in the complex domain of drug discovery because of their ability to process graph-structured data such as drug molecule models. This approach has resulted in a myriad of methods and models…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

Temporal Knowledge Graph Forecasting (TKGF) aims to predict future events based on the observed events in history. Recently, Large Language Models (LLMs) have exhibited remarkable capabilities, generating significant research interest in…

Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph…