相关论文: SpecBridge: Bridging Mass Spectrometry and Molecul…

Molecule and text representation learning has gained increasing interest due to its potential for enhancing the understanding of chemical information. However, existing models often struggle to capture subtle differences between molecules…

Mass spectrometry (MS) plays a critical role in molecular identification, significantly advancing scientific discovery. However, structure elucidation from MS data remains challenging due to the scarcity of annotated spectra. While…

Accurately identifying metabolites i.e. small molecules from mass spectrometry data remains a core challenge in metabolomics, with broad applications in drug discovery, environmental analysis, and clinical research. We address the Molecule…

Identifying molecules from mass spectrometry (MS) data remains a fundamental challenge due to the semantic gap between physical spectral peaks and underlying chemical structures. Existing deep learning approaches often treat spectral…

Medical image segmentation remains challenging in low-data regimes, where scarce annotations often yield poor generalization and ambiguous boundaries with missing fine structures. Recent self-supervised pretraining has improved…

The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughput elucidation of…

Mass spectrometry, especially so-called tandem mass spectrometry, is commonly used to assess the chemical diversity of samples. The resulting mass fragmentation spectra are representations of molecules of which the structure may have not…

Meta-learning facilitates few-shot hyperspectral target detection (HTD), but adapting deep backbones remains challenging. Full-parameter fine-tuning is inefficient and prone to overfitting, and existing methods largely ignore the…

The identification and property prediction of chemical molecules is of central importance in the advancement of drug discovery and material science, where the tandem mass spectrometry technology gives valuable fragmentation cues in the form…

Intelligent spectrum management is crucial for improving spectrum efficiency and achieving secure utilization of spectrum resources. However, existing intelligent spectrum management methods, typically based on small-scale models, suffer…

Self-supervised learning has revolutionized representation learning in vision and language, but remains underexplored for hyperspectral imagery (HSI), where the sequential structure of spectral bands offers unique opportunities. In this…

Automated molecular structure elucidation remains challenging, as existing approaches often depend on pre-compiled databases or restrict themselves to single spectroscopic modalities. Here we introduce SpectraLLM, a large language model…

A vast majority of mass spectrometry data remains uncharacterized, leaving much of its biological and chemical information untapped. Recent advances in machine learning have begun to address this gap, particularly for tasks such as spectral…

Recently, speculative decoding (SD) has emerged as a promising technique to accelerate LLM inference by employing a small draft model to propose draft tokens in advance, and validating them in parallel with the large target model. However,…

In recent years, hyperspectral imaging, also known as imaging spectroscopy, has been paid an increasing interest in geoscience and remote sensing community. Hyperspectral imagery is characterized by very rich spectral information, which…

Hyperspectral sensors capture dense spectra per pixel but suffer from low spatial resolution, causing blurred boundaries and mixed-pixel effects. Co-registered companion sensors such as multispectral, RGB, or panchromatic cameras provide…

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated…

Self-supervised learning has recently gained growing interest in molecular modeling for scientific tasks such as AI-assisted drug discovery. Current studies consider leveraging both 2D and 3D molecular structures for representation…

As in many other scientific domains, we face a fundamental problem when using machine learning to identify proteins from mass spectrometry data: large ground truth datasets mapping inputs to correct outputs are extremely difficult to…

Computational predictions of mass spectra from molecules have enabled the discovery of clinically relevant metabolites. However, such predictive tools are still limited as they occupy one of two extremes, either operating (a) by fragmenting…