相关论文: SpecTUS: Spectral Translator for Unknown Structure…

Accurate prediction of nuclear magnetic resonance (NMR) chemical shifts is fundamental to spectral analysis and molecular structure elucidation, yet existing machine learning methods rely on limited, labor-intensive atom-assigned datasets.…

Representation learning is a critical ingredient for natural language processing systems. Recent Transformer language models like BERT learn powerful textual representations, but these models are targeted towards token- and sentence-level…

Instance segmentation of novel objects instances in RGB images, given some example images for each object, is a well known problem in computer vision. Designing a model general enough to be employed for all kinds of novel objects without…

Deep representation learning is a crucial procedure in multimedia analysis and attracts increasing attention. Most of the popular techniques rely on convolutional neural network and require a large amount of labeled data in the training…

Accurately predicting infrared (IR) spectra in computational chemistry using ab initio methods remains a challenge. Current approaches often rely on an empirical approach or on tedious anharmonic calculations, mainly adapted to semi-rigid…

Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to determine unknown molecular structures…

Deep learning computer vision techniques have achieved many successes in recent years across numerous imaging domains. However, the application of deep learning to spectral data remains a complex task due to the need for augmentation…

Interstellar molecules, which play an important role in astrochemistry, are identified using observed spectral lines. Despite the advent of spectral analysis tools in the past decade, the identification of spectral lines remains a tedious…

Tandem mass spectrometry (MS/MS) stands as the predominant high-throughput technique for comprehensively analyzing protein content within biological samples. This methodology is a cornerstone driving the advancement of proteomics. In recent…

For brain tumour segmentation, deep learning models can achieve human expert-level performance given a large amount of data and pixel-level annotations. However, the expensive exercise of obtaining pixel-level annotations for large amounts…

Decoding the orchestration of neural activity in electroencephalography (EEG) signals is a central challenge in bridging neuroscience with artificial intelligence. Foundation models have made strides in generalized EEG decoding, yet many…

The annotation (assigning structural chemical identities) of MS/MS spectra remains a significant challenge due to the enormous molecular diversity in biological samples and the limited scope of reference databases. Currently, the vast…

Machine learning models are increasingly applied to biomedical data, yet their adoption in high stakes domains remains limited by poor robustness, limited interpretability, and instability of learned features under realistic data…

Hyperspectral imaging (HSI) unlocks the huge potential to a wide variety of applications relied on high-precision pathology image segmentation, such as computational pathology and precision medicine. Since hyperspectral pathology images…

Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intelligence. However, conventional expert-dependent spectral…

Mass spectrometry is the dominant technology in the field of proteomics, enabling high-throughput analysis of the protein content of complex biological samples. Due to the complexity of the instrumentation and resulting data, sophisticated…

Tandem mass spectra capture fragmentation patterns that provide key structural information about a molecule. Although mass spectrometry is applied in many areas, the vast majority of small molecules lack experimental reference spectra. For…

Foundation models are now increasingly being developed for Earth observation (EO), yet they often rely on stochastic masking that do not explicitly enforce physics constraints; a critical trustworthiness limitation, in particular for…

Mass spectrometry is a powerful and widely used tool for identifying molecular structures due to its sensitivity and ability to profile complex samples. However, translating spectra into full molecular structures is a difficult,…

Traditional sequential recommendation (SR) models learn low-dimensional item ID embeddings from user-item interactions, often overlooking textual information such as item titles or descriptions. Recent advances in Large Language Models…