相关论文: MOL-Mamba: Enhancing Molecular Representation with…

Stock markets play an important role in the global economy, where accurate stock price predictions can lead to significant financial returns. While existing transformer-based models have outperformed long short-term memory networks and…

The computational assessment of facial attractiveness, a challenging subjective regression task, is dominated by architectures with a critical trade-off: Convolutional Neural Networks (CNNs) offer efficiency but have limited receptive…

Molecular property prediction is one of the fastest-growing applications of deep learning with critical real-world impacts. Including 3D molecular structure as input to learned models improves their performance for many molecular tasks.…

Molecular representation learning plays a crucial role in advancing applications such as drug discovery and material design. Existing work leverages 2D and 3D modalities of molecular information for pre-training, aiming to capture…

Spatial-Temporal Graph (STG) data is characterized as dynamic, heterogenous, and non-stationary, leading to the continuous challenge of spatial-temporal graph learning. In the past few years, various GNN-based methods have been proposed to…

Graph Neural Networks (GNNs) have shown great success in various graph-based learning tasks. However, it often faces the issue of over-smoothing as the model depth increases, which causes all node representations to converge to a single…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged estimates. Here, quantum mechanics/molecular…

Over-smoothing remains a fundamental challenge in deep Graph Neural Networks (GNNs), where repeated message passing causes node representations to become indistinguishable. While existing solutions, such as residual connections and skip…

Activity cliffs, which refer to pairs of molecules that are structurally similar but show significant differences in their potency, can lead to model representation collapse and make the model challenging to distinguish them. Our research…

Subgraph representation learning based on Graph Neural Network (GNN) has exhibited broad applications in scientific advancements, such as predictions of molecular structure-property relationships and collective cellular function. In…

Deep learning has been extensively applied in medical image reconstruction, where Convolutional Neural Networks (CNNs) and Vision Transformers (ViTs) represent the predominant paradigms, each possessing distinct advantages and inherent…

In recent advancements in medical image analysis, Convolutional Neural Networks (CNN) and Vision Transformers (ViT) have set significant benchmarks. While the former excels in capturing local features through its convolution operations, the…

Recently, large language models (LLMs) have shown significant progress, approaching human perception levels. In this work, we demonstrate that despite these advances, LLMs still struggle to reason using molecular structural information.…

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…

Accurate chemical kinetics modeling is essential for combustion simulations, as it governs the evolution of complex reaction pathways and thermochemical states. In this work, we introduce Kinetic-Mamba, a Mamba-based neural operator…

Recent advancements in biology and chemistry have leveraged multi-modal learning, integrating molecules and their natural language descriptions to enhance drug discovery. However, current pre-training frameworks are limited to two…

Molecular property prediction has attracted substantial attention recently. Accurate prediction of drug properties relies heavily on effective molecular representations. The structures of chemical compounds are commonly represented as…

Human activity recognition (HAR) from inertial sensors is essential for ubiquitous computing, mobile health, and ambient intelligence. Conventional deep models such as Convolutional Neural Networks (CNNs), Recurrent Neural Networks (RNNs),…

Advances in deep learning models have revolutionized the study of biomolecule systems and their mechanisms. Graph representation learning, in particular, is important for accurately capturing the geometric information of biomolecules at…