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Personalized cancer vaccines are envisioned as the next generation rational cancer immunotherapy. The key step in developing personalized therapeutic cancer vaccines is to identify tumor-specific neoantigens that are on the surface of tumor…

Machine Learning · Computer Science 2019-05-23 Rui Qiao , Ngoc Hieu Tran , Lei Xin , Baozhen Shan , Ming Li , Ali Ghodsi

De novo peptide sequencing is a critical task in proteomics. However, the performance of current deep learning-based methods is limited by the inherent complexity of mass spectrometry data and the heterogeneous distribution of noise…

Machine Learning · Computer Science 2025-06-02 Zijie Qiu , Jiaqi Wei , Xiang Zhang , Sheng Xu , Kai Zou , Zhi Jin , Zhiqiang Gao , Nanqing Dong , Siqi Sun

Tandem mass spectrometry has played a pivotal role in advancing proteomics, enabling the high-throughput analysis of protein composition in biological tissues. Many deep learning methods have been developed for \emph{de novo} peptide…

Quantitative Methods · Quantitative Biology 2024-11-01 Jingbo Zhou , Shaorong Chen , Jun Xia , Sizhe Liu , Tianze Ling , Wenjie Du , Yue Liu , Jianwei Yin , Stan Z. Li

De novo peptide sequencing aims to recover amino acid sequences of a peptide from tandem mass spectrometry (MS) data. Existing approaches for de novo analysis enumerate MS evidence for all amino acid classes during inference. It leads to…

Quantitative Methods · Quantitative Biology 2022-03-25 Yan Yang , Zakir Hossain , Khandaker Asif , Liyuan Pan , Shafin Rahman , Eric Stone

De novo peptide sequencing from mass spectrometry (MS) data is a critical task in proteomics research. Traditional de novo algorithms have encountered a bottleneck in accuracy due to the inherent complexity of proteomics data. While deep…

Quantitative Methods · Quantitative Biology 2023-12-20 Zhi Jin , Sheng Xu , Xiang Zhang , Tianze Ling , Nanqing Dong , Wanli Ouyang , Zhiqiang Gao , Cheng Chang , Siqi Sun

The discovery of novel proteins relies on sensitive protein identification, for which de novo peptide sequencing (DNPS) from mass spectra is a crucial approach. While deep learning has advanced DNPS, existing models inadequately enforce the…

Quantitative Methods · Quantitative Biology 2026-02-25 Shaorong Chen , Jingbo Zhou , Jun Xia

Peptide de novo sequencing is a method used to reconstruct amino acid sequences from tandem mass spectrometry data without relying on existing protein sequence databases. Traditional deep learning approaches, such as Casanovo, mainly…

Machine Learning · Computer Science 2025-07-16 Chi-en Amy Tai , Alexander Wong

Proteomics is the large-scale analysis of the proteins. The common method for identifying proteins and characterising their amino acid sequences is to digest the proteins into peptides, analyse the peptides using mass spectrometry and…

Computational Engineering, Finance, and Science · Computer Science 2019-02-05 Samaneh Azari , Bing Xue , Mengjie Zhang , Lifeng Peng

De novo peptide sequencing algorithms have been widely used in proteomics to analyse tandem mass spectra (MS/MS) and assign them to peptides, but quality-control methods to evaluate the confidence of de novo peptide sequencing are lagging…

Neural and Evolutionary Computing · Computer Science 2019-08-22 Samaneh Azari , Bing Xue , Mengjie Zhang , Lifeng Peng

Proteins are the main workhorses of biological functions in a cell, a tissue, or an organism. Identification and quantification of proteins in a given sample, e.g. a cell type under normal/disease conditions, are fundamental tasks for the…

Computational Engineering, Finance, and Science · Computer Science 2017-10-10 Ngoc Hieu Tran , Zachariah Levine , Lei Xin , Baozhen Shan , Ming Li

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…

Tandem mass spectrometry has played a pivotal role in advancing proteomics, enabling the analysis of protein composition in biological samples. Despite the development of various deep learning methods for identifying amino acid sequences…

Quantitative Methods · Quantitative Biology 2024-03-18 Jun Xia , Shaorong Chen , Jingbo Zhou , Tianze Ling , Wenjie Du , Sizhe Liu , Stan Z. Li

The ability to characterize proteins at sequence-level resolution is vital to biological research. Currently, the leading method for protein sequencing is by liquid chromatography mass spectrometry (LC-MS) whereas proteins are reduced to…

Genomics · Quantitative Biology 2025-07-11 René L. Warren

Machine learning has markedly advanced de novo peptide sequencing (DNS) for mass spectrometry-based proteomics. DNS tools offer a reliable way to identify peptides without relying on reference databases, extending proteomic analysis and…

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…

Liquid chromatography with tandem mass spectrometry (LC-MS/MS) based proteomics is a well-established research field with major applications such as identification of disease biomarkers, drug discovery, drug design and development. In…

Quantitative Methods · Quantitative Biology 2018-01-08 Fatema Tuz Zohora , Ngoc Hieu Tran , Xianglilan Zhang , Lei Xin , Baozhen Shan , Ming Li

The tandem mass spectrometry fragments a large number of molecules of the same peptide sequence into charged prefix and suffix subsequences, and then measures mass/charge ratios of these ions. The de novo peptide sequencing problem is to…

Computational Engineering, Finance, and Science · Computer Science 2007-05-23 Ting Chen , Ming-Yang Kao , Matthew Tepel , John Rush , George M. Church

Metaproteomics are becoming widely used in microbiome research for gaining insights into the functional state of the microbial community. Current metaproteomics studies are generally based on high-throughput tandem mass spectrometry (MS/MS)…

Quantitative Methods · Quantitative Biology 2020-09-24 Xuan Guo , Shichao Feng

Peptide sequencing-the process of identifying amino acid sequences from mass spectrometry data-is a fundamental task in proteomics. Non-Autoregressive Transformers (NATs) have proven highly effective for this task, outperforming traditional…

Biomolecules · Quantitative Biology 2025-06-17 Xiang Zhang , Jiaqi Wei , Zijie Qiu , Sheng Xu , Nanqing Dong , Zhiqiang Gao , Siqi Sun

Mass spectrometry provides a high-throughput way to identify proteins in biological samples. In a typical experiment, proteins in a sample are first broken into their constituent peptides. The resulting mixture of peptides is then subjected…

Applications · Statistics 2010-11-10 Qunhua Li , Michael J. MacCoss , Matthew Stephens
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