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

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

Survival analysis using whole-slide images (WSIs) is crucial in cancer research. Despite significant successes, pathology images typically only provide slide-level labels, which hinders the learning of discriminative representations from…

Machine learning techniques have recently been adopted in various applications in medicine, biology, chemistry, and material engineering. An important task is to predict the properties of molecules, which serves as the main subroutine in…

Recent advancements in transformers, specifically self-attention mechanisms, have significantly improved hyperspectral image (HSI) classification. However, these models often suffer from inefficiencies, as their computational complexity…

Despite the prevalence of images and texts in machine learning, tabular data remains widely used across various domains. Existing deep learning models, such as convolutional neural networks and transformers, perform well however demand…

High-performance semantic segmentation has achieved significant progress in recent years, often driven by increasingly large backbones and higher computational budgets. While effective, such approaches introduce substantial computational…

Hybrid Mamba-Transformer networks have recently garnered broad attention. These networks can leverage the scalability of Transformers while capitalizing on Mamba's strengths in long-context modeling and computational efficiency. However,…

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular…

Remote sensing image fusion aims to generate a high-resolution multi/hyper-spectral image by combining a high-resolution image with limited spectral data and a low-resolution image rich in spectral information. Current deep learning (DL)…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions…

Graph self-supervised learning (GSSL) has demonstrated strong potential for generating expressive graph embeddings without the need for human annotations, making it particularly valuable in domains with high labeling costs such as molecular…

Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…

The limits of molecular dynamics (MD) simulations of macromolecules are steadily pushed forward by the relentless developments of computer architectures and algorithms. This explosion in the number and extent (in size and time) of MD…

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…

We introduce Functional Group-Aware Representations for Small Molecules (FARM), a novel foundation model designed to bridge the gap between SMILES, natural language, and molecular graphs. The key idea behind FARM is the incorporation of…

Gait disorder recognition plays a crucial role in the early diagnosis and monitoring of movement disorders. Existing approaches, including spatio-temporal graph convolutional networks (ST-GCNs), often face high memory demands and struggle…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

Traditional molecule generation methods often rely on sequence- or graph-based representations, which can limit their expressive power or require complex permutation-equivariant architectures. This paper introduces a novel paradigm for…

Mamba, a recent selective structured state space model, excels in long sequence modeling, which is vital in the large model era. Long sequence modeling poses significant challenges, including capturing long-range dependencies within the…