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Molecular structure generation from mass spectrometry is fundamental for understanding cellular metabolism and discovering novel compounds. Although tandem mass spectrometry (MS/MS) enables the high-throughput acquisition of fragment…

Machine Learning · Computer Science 2026-02-03 Xichen Sun , Wentao Wei , Jiahua Rao , Jiancong Xie , Yuedong Yang

Atom segmentation and localization, noise reduction and deblurring of atomic-resolution scanning transmission electron microscopy (STEM) images with high precision and robustness is a challenging task. Although several conventional…

Materials Science · Physics 2021-02-23 Ruoqian Lin , Rui Zhang , Chunyang Wang , Xiao-Qing Yang , Huolin L. Xin

The increasing attention on deep learning has tremendously spurred the design of intelligence processing hardware. The variety of emerging intelligence processors requires standard benchmarks for fair comparison and system optimization (in…

Motivation: Tumor classification using Imaging Mass Spectrometry (IMS) data has a high potential for future applications in pathology. Due to the complexity and size of the data, automated feature extraction and classification steps are…

Machine Learning · Statistics 2018-06-28 Jens Behrmann , Christian Etmann , Tobias Boskamp , Rita Casadonte , Jörg Kriegsmann , Peter Maass

After AlphaFold won the Nobel Prize, protein prediction with deep learning once again became a hot topic. We comprehensively explore advanced deep learning methods applied to protein structure prediction and design. It begins by examining…

Motivation: Thanks to the recent advances in structural biology, nowadays three-dimensional structures of various proteins are solved on a routine basis. A large portion of these contain structural repetitions or internal symmetries. To…

Quantitative Methods · Quantitative Biology 2018-10-30 Guillaume Pagès , Sergei Grudinin

Protein language models (PLMs) have emerged as powerful tools to detect complex patterns of protein sequences. However, the capability of PLMs to fully capture information on protein sequences might be limited by focusing on single…

Machine Learning · Computer Science 2025-05-27 Hazem Alsamkary , Mohamed Elshaffei , Mohamed Elkerdawy , Ahmed Elnaggar

Text anomaly detection is crucial for identifying spam, misinformation, and offensive language in natural language processing tasks. Despite the growing adoption of embedding-based methods, their effectiveness and generalizability across…

Computation and Language · Computer Science 2025-05-26 Yang Cao , Sikun Yang , Chen Li , Haolong Xiang , Lianyong Qi , Bo Liu , Rongsheng Li , Ming Liu

The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships.…

Computational Physics · Physics 2024-08-29 Fanjie Xu , Wentao Guo , Feng Wang , Lin Yao , Hongshuai Wang , Fujie Tang , Zhifeng Gao , Linfeng Zhang , Weinan E , Zhong-Qun Tian , Jun Cheng

Mass spectrometry (MS) stands as a cornerstone analytical technique for molecular identification, yet de novo structure elucidation from spectra remains challenging due to the combinatorial complexity of chemical space and the inherent…

Machine Learning · Computer Science 2026-03-20 Jianan Nie , Peng Gao

Signal-background classification is a central problem in High-Energy Physics (HEP), that plays a major role for the discovery of new fundamental particles. A recent method -- the Parametric Neural Network (pNN) -- leverages multiple signal…

High Energy Physics - Experiment · Physics 2022-11-15 Luca Anzalone , Tommaso Diotalevi , Daniele Bonacorsi

The development of single-cell and spatial transcriptomics has revolutionized our capacity to investigate cellular properties, functions, and interactions in both cellular and spatial contexts. However, the analysis of single-cell and…

Genomics · Quantitative Biology 2024-12-09 Shuang Ge , Shuqing Sun , Huan Xu , Qiang Cheng , Zhixiang Ren

Effective analysis of tabular data still poses a significant problem in deep learning, mainly because features in tabular datasets are often heterogeneous and have different levels of relevance. This work introduces TabSeq, a novel…

Machine Learning · Computer Science 2024-10-22 Al Zadid Sultan Bin Habib , Kesheng Wang , Mary-Anne Hartley , Gianfranco Doretto , Donald A. Adjeroh

Deep model fusion is an emerging technique that unifies the predictions or parameters of several deep neural networks into a single better-performing model in a cost-effective and data-efficient manner. Although a variety of deep model…

Machine Learning · Computer Science 2025-12-05 Anke Tang , Li Shen , Yong Luo , Enneng Yang , Han Hu , Lefei Zhang , Bo Du , Dacheng Tao

Recent advances in probabilistic modelling have led to a large number of simulation-based inference algorithms which do not require numerical evaluation of likelihoods. However, a public benchmark with appropriate performance metrics for…

Machine Learning · Statistics 2021-04-12 Jan-Matthis Lueckmann , Jan Boelts , David S. Greenberg , Pedro J. Gonçalves , Jakob H. Macke

In this paper, we propose a simple yet effective transformer framework for self-supervised learning called DenseDINO to learn dense visual representations. To exploit the spatial information that the dense prediction tasks require but…

Computer Vision and Pattern Recognition · Computer Science 2023-06-09 Yike Yuan , Xinghe Fu , Yunlong Yu , Xi Li

Deep learning based methods for automatic organ segmentation have shown promise in aiding diagnosis and treatment planning. However, quantifying and understanding the uncertainty associated with model predictions is crucial in critical…

Image and Video Processing · Electrical Eng. & Systems 2023-08-16 Jadie Adams , Shireen Y. Elhabian

MOTIVATION: Proteins fold into complex structures that are crucial for their biological functions. Experimental determination of protein structures is costly and therefore limited to a small fraction of all known proteins. Hence, different…

Biomolecules · Quantitative Biology 2018-04-18 David Menéndez Hurtado , Karolis Uziela , Arne Elofsson

Deep learning is playing a vital role in every field which involves data. It has emerged as a strong and efficient framework that can be applied to a broad spectrum of complex learning problems which were difficult to solve using…

Biomolecules · Quantitative Biology 2022-09-23 Faisal Ghaffar , Sarwar Khan , Gaddisa O. , Chen Yu-jhen

Statistical Shape Modeling (SSM) effectively analyzes anatomical variations within populations but is limited by the need for manual localization and segmentation, which relies on scarce medical expertise. Recent advances in deep learning…

Computer Vision and Pattern Recognition · Computer Science 2024-07-10 Janmesh Ukey , Tushar Kataria , Shireen Y. Elhabian