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arXiv 2024年

作者： Bushuiev, Roman Bushuiev, Anton de Jonge, Niek F. Young, Adamo Kretschmer, Fleming Samusevich, Raman Heirman, Janne Wang, Fei Zhang, Luke Dührkop, Kai Ludwig, Marcus Haupt, Nils A. Kalia, Apurva Brungs, Corinna Schmid, Robin Greiner, Russell Wang, Bo Wishart, David S. Liu, Li-Ping Rousu, Juho Bittremieux, Wout Rost, Hannes Mak, Tytus D. Hassoun, Soha Huber, Florian van der Hooft, Justin J.J. Stravs, Michael A. Böcker, Sebastian Sivic, Josef Pluskal, Tomáš Institute of Organic Chemistry and Biochemistry The Czech Academy of Sciences Czech Republic Czech Institute of Informatics Robotics and Cybernetics Czech Technical University Czech Republic Bioinformatics Group Wageningen University & Research Netherlands Department of Computer Science University of Toronto Canada Institute for Computer Science Friedrich Schiller University Jena Germany Department of Computer Science University of Antwerp Belgium Department of Computing Science University of Alberta Canada Alberta Machine Intelligence Institute Canada Department of Molecular Genetics University of Toronto Canada Bright Giant GmbH Germany Department of Computer Science Tufts University United States Department of Biological Sciences University of Alberta Canada Department of Computer Science Aalto University Finland Mass Spectrometry Data Center National Institute of Standards and Technology United States Department of Chemical and Biological Engineering Tufts University United States Centre for Digitalisation and Digitality University of Applied Sciences Düsseldorf Germany Department of Biochemistry University of Johannesburg South Africa Eawag: Swiss Federal Institute of Aquatic Science and Technology Switzerland

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 molecular structures. However, decoding a molecular structure from its mass spectrum is exceptionally challenging, even when performed by human experts. As a result, the vast majority of acquired MS/MS spectra remain uninterpreted, thereby limiting our understanding of the underlying (bio)chemical processes. Despite decades of progress in machine learning applications for predicting molecular structures from MS/MS spectra, the development of new methods is severely hindered by the lack of standard datasets and evaluation protocols. To address this problem, we propose MassSpecGym – the first comprehensive benchmark for the discovery and identification of molecules from MS/MS data. Our benchmark comprises the largest publicly available collection of high-quality labeled MS/MS spectra and defines three MS/MS annotation challenges: de novo molecular structure generation, molecule retrieval, and spectrum simulation. It includes new evaluation metrics and a generalization-demanding data split, therefore standardizing the MS/MS annotation tasks and rendering the problem accessible to the broad machine learning community. MassSpecGym is publicly available at https://***/pluskal-lab/MassSpecGym. Copyright © 2024, The Authors. All rights reserved.

关键词： Benchmarking

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Hybrid genetic-discretized algorithm to handle data uncertainty in diagnosing stenosis of coronary arteries

Hybrid genetic-discretized algorithm to handle data uncertai...

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作者： Alizadehsani, Roohallah Roshanzamir, Mohamad Abdar, Moloud Beykikhoshk, Adham Khosravi, Abbas Nahavandi, Saeid Plawiak, Pawel Tan, Ru San Acharya, U Rajendra Deakin University GeelongVIC Australia Department of Engineering Fasa Branch Islamic Azad University Fars Fasa Iran Centre for Pattern Recognition and Data Analytics Deakin University GeelongVIC Australia Department of Information and Communications Technology Faculty of Computer Science and Telecommunications Cracow University of Technology Warszawska 24 st. F-3 31-155 Krakow Poland Institute of Theoretical and Applied Informatics Polish Academy of Sciences Baltycka 5 Gliwice44-100 Poland National Heart Centre Singapore Singapore Department of Electronics and Computer Engineering Ngee Ann Polytechnic Singapore Department of Biomedical Engineering School of Science and Technology Singapore University of Social Sciences Singapore Department of Bioinformatics and Medical Engineering Asia University Taiwan

Coronary artery disease (CAD) is the leading cause of morbidity and death worldwide. Invasive coronary angiography is the most accurate technique for diagnosing CAD, but is invasive and costly. Hence, analytical methods such as machine learning and data mining techniques are becoming increasingly more popular. Although physicians need to know which arteries are stenotic, most of the researchers focus only on CAD detection and few studies have investigated stenosis of the right coronary artery (RCA), left circumflex (LCX) artery and left anterior descending (LAD) artery separately. Meanwhile, most of the datasets in this field are noisy (data uncertainty). However, to the best of our knowledge, there is no study conducted to address this important problem. This study uses the extension of the Z-Alizadeh Sani dataset, containing 303 records with 54 features. A new feature selection algorithm is proposed in this work. Meanwhile, by discretization of data, we also handle the uncertainty in CAD prediction. To the best of our knowledge, this is the first study attempted to handle uncertainty in CAD prediction. Finally, the genetic algorithm (GA) is used to determine the hyper-parameters of the support vector machine (SVM) kernels. We have achieved high accuracy for the stenosis diagnosis of each main coronary artery. The results of this study can aid the clinicians to validate their manual stenosis diagnosis of RCA, LCX and LAD coronary arteries. © 2020 John Wiley & Sons, Ltd.

关键词： Feature Selection

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Mobile Internet Mobile Agent System Dynamic Trust Model for Cloud Computing

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Computers, Materials & Continua 2020年第1期62卷 123-136页

作者： Weijin Jiang Yang Wang Yirong Jiang Yuhui Xu Jiahui Chen Lina Tan Guo Liang Key Laboratory of Hunan Province for New Retail Virtual Reality Technology Hunan University of Technology and BusinessChangsha410205China Institute of Big Data and Internet Innovation Hunan University of Technology and BusinessChangsha410205China School of Computer Science and Technology Wuhan University of TechnologyWuhan430073China Tonghua Normal University Tonghua134002China School of Bioinformatics University of MinnesotaTwin CitiesUSA

In mobile cloud computing,trust is a very important parameter in mobile cloud computing security because data storage and data processing are performed remotely in the *** at the security and trust management of mobile agent system in mobile cloud computing environment,the Human Trust Mechanism(HTM)is used to study the subjective trust formation,trust propagation and trust evolution law,and the subjective trust dynamic management algorithm(MASTM)is *** on the interaction experience between the mobile agent and the execution host and the third-party recommendation information to collect the basic trust data,the public trust host selection algorithm is *** isolated malicious host algorithm and the integrated trust degree calculation algorithm realize the function of selecting the trusted cluster and isolating the malicious host,so as to enhance the security interaction between the mobile agent and the *** algorithm simulation and verification were carried out to prove its feasibility and effectiveness.

关键词： Cloud computing mobile agent system subjective trust objective trust dynamic trust management mobile Internet

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Sharp Variance Estimator and Causal Bootstrap in Stratified Randomized Experiments

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Statistics in medicine 2025年第13-14期44卷 e70139页

作者： Haoyang Yu Ke Zhu Hanzhong Liu Department of Statistics and Data Science Tsinghua University Beijing China. Department of Statistics North Carolina State University Raleigh North Carolina USA. Department of Biostatistics and Bioinformatics Duke University Durham North Carolina USA.

Randomized experiments are the gold standard for estimating treatment effects, and randomization serves as a reasoned basis for inference. In widely used stratified randomized experiments, randomization-based finite-population asymptotic theory enables valid inference for the average treatment effect, relying on normal approximation and a Neyman-type conservative variance estimator. However, when the sample size is small or the outcomes are skewed, the Neyman-type variance estimator may become overly conservative, and the normal approximation can fail. To address these issues, we propose a sharp variance estimator and two causal bootstrap methods to more accurately approximate the sampling distribution of the weighted difference-in-means estimator in stratified randomized experiments. The first causal bootstrap procedure is based on rank-preserving imputation, and we prove its second-order refinement over normal approximation. The second causal bootstrap procedure is based on constant-treatment-effect imputation and is further applicable in paired experiments. In contrast to traditional bootstrap methods, where randomness originates from hypothetical super-population sampling, our analysis for the proposed causal bootstrap is randomization-based, relying solely on the randomness of treatment assignment in randomized experiments. Numerical studies and two real data applications demonstrate the advantages of our proposed methods in finite samples. The R package CausalBootstrap implementing our method is publicly available.

关键词： causal inference design‐based inference randomization‐based inference randomized block experiment second‐order refinement

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OPTIMAL ADAPTIVE SMART DESIGNS WITH BINARY OUTCOMES

arXiv

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arXiv 2023年

作者： Ghosh, Rik Chakraborty, Bibhas Nahum-Shani, Inbal Patrick, Megan E. Ghosh, Palash Department of Mathematics Indian Institute of Technology Assam Guwahati India Centre for Quantitative Medicine Duke-NUS Medical School National University of Singapore Singapore Department of Statistics and Data Science National University of Singapore Singapore Department of Biostatistics and Bioinformatics Duke University DurhamNC United States Institute for Social Research University of Michigan United States Department of Mathematics Jyoti and Bhupat Mehta School of Health Sciences and Technology Indian Institute of Technology Assam Guwahati India

In a sequential multiple-assignment randomized trial (SMART), a sequence of treatments is given to a patient over multiple stages. In each stage, randomization may be done to allocate patients to different treatment groups. Even though SMART designs are getting popular among clinical researchers, the methodologies for adaptive randomization at different stages of a SMART are few and not sophisticated enough to handle the complexity of optimal allocation of treatments at every stage of a trial. Lack of optimal allocation methodologies can raise serious concerns about SMART designs from an ethical point of view. In this work, we develop an optimal adaptive allocation procedure to minimize the expected number of treatment failures for a SMART with a binary primary outcome. Issues related to optimal adaptive allocations are explored theoretically with supporting simulations. The applicability of the proposed methodology is demonstrated using a recently conducted SMART study named M-Bridge for developing universal and resource-efficient dynamic treatment regimes (DTRs) for incoming first-year college students as a bridge to desirable treatments to address alcohol-related risks. © 2023, CC BY-NC-SA.

关键词： Bridges

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Characterizing Emergency Department Care for Patients With Histories of Incarceration

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JACEP Open 2025年第1期6卷 100022-100022页

作者： Huang, Thomas Socrates, Vimig Ovchinnikova, Polina Faustino, Isaac Kumar, Anusha Safranek, Conrad Chi, Ling Wang, Emily A. Puglisi, Lisa Wong, Ambrose H. Wang, Karen H. Taylor, R. Andrew Department of Emergency Medicine Yale School of Medicine New Haven CT United States Department for Biomedical Informatics and Data Science Yale University School of Medicine New Haven CT United States Program of Computational Biology and Bioinformatics Yale University New Haven CT United States SEICHE Center for Health and Justice Yale School of Medicine New Haven CT United States Equity Research and Innovation Center Yale School of Medicine Yale University New Haven CT United States

Objectives: Patients with a history of incarceration experience bias from health care team members, barriers to privacy, and a multitude of health care disparities. We aimed to assess care processes delivered in emergency departments (EDs) for people with histories of incarceration. Methods: We utilized a fine-tuned large language model to identify patient incarceration status from 480,374 notes from the ED setting. We compared socio-demographic characteristics, comorbidities, and care processes, including disposition, restraint use, and sedation, between individuals with and without a history of incarceration. We then conducted multivariable logistic regression to assess the independent correlation of incarceration history and management in the ED while adjusting for demographic characteristics, health behaviors, presentation, and past medical history. Results: We found 1734 unique patient encounters with a history of incarceration from a total of 177,987 encounters. Patients with history of incarceration were more likely to be male, Black, Hispanic, or other race/ethnicity, currently unemployed or disabled, and had smoking and substance use histories, compared with those without. This cohort demonstrated higher odds of elopement (OR: 3.59 [95% CI: 2.41–5.12]), leaving against medical advice (OR: 2.39 [95% CI: 1.46–3.67]), and being subjected to sedation (OR: 3.89 [95% CI: 3.19–4.70]) and restraint use (OR: 3.76 [95% CI: 3.06–4.57]). After adjusting for covariates, the association between incarceration and elopement remained significant (adjusted odds ratio: 1.65 [95% CI: 1.08–2.43]), while associations with other dispositions, restraint use, and sedation did not persist. Conclusion: This study identified differences in patient characteristics and care processes in the ED for patients with histories of incarceration and demonstrated the potential of using natural language processing in measuring care processes in populations that are largely hidden, but highly prev

关键词： artificial intelligence emergency medicine incarceration large language models quality of health care

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Retrospective for the Dynamic Sensorium Competition for predicting large-scale mouse primary visual cortex activity from videos 38

Retrospective for the Dynamic Sensorium Competition for pred...

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38th Conference on Neural Information Processing Systems, NeurIPS 2024

作者： Turishcheva, Polina Fahey, Paul G. Vystrčilová, Michaela Hansel, Laura Froebe, Rachel Ponder, Kayla Qiu, Yongrong Willeke, Konstantin F. Bashiri, Mohammad Baikulov, Ruslan Zhu, Yu Ma, Lei Yu, Shan Huang, Tiejun Li, Bryan M. De Wulf, Wolf Kudryashova, Nina Hennig, Matthias H. Rochefort, Nathalie L. Onken, Arno Wang, Eric Ding, Zhiwei Tolias, Andreas S. Sinz, Fabian H. Ecker, Alexander S. Institute of Computer Science and Campus Institute Data Science University of Göttingen Germany Department of Neuroscience Center for Neuroscience and Artificial Intelligence Baylor College of Medicine HoustonTX United States Department of Ophthalmology Byers Eye Institute Stanford University School of Medicine StanfordCA United States Stanford Bio-X Stanford University StanfordCA United States Wu Tsai Neurosciences Institute Stanford University StanfordCA United States International Max Planck Research School for Intelligent Systems Tübingen Germany Institute for Bioinformatics and Medical Informatics Tübingen University Germany lRomul Russia Institute of Automation Chinese Academy of Sciences China Beijing Academy of Artificial Intelligence China The Alan Turing Institute United Kingdom School of Informatics University of Edinburgh United Kingdom Centre for Discovery Brain Sciences University of Edinburgh United Kingdom Simons Initiative for the Developing Brain University of Edinburgh United Kingdom Department of Electrical Engineering Stanford University StanfordCA United States Max Planck Institute for Dynamics and Self-Organization Göttingen Germany

Understanding how biological visual systems process information is challenging because of the nonlinear relationship between visual input and neuronal responses. Artificial neural networks allow computational neuroscientists to create predictive models that connect biological and machine vision. Machine learning has benefited tremendously from benchmarks that compare different models on the same task under standardized conditions. However, there was no standardized benchmark to identify state-of-the-art dynamic models of the mouse visual system. To address this gap, we established the SENSORIUM 2023 Benchmark Competition with dynamic input, featuring a new large-scale dataset from the primary visual cortex of ten mice. This dataset includes responses from 78,853 neurons to 2 hours of dynamic stimuli per neuron, together with behavioral measurements such as running speed, pupil dilation, and eye movements. The competition ranked models in two tracks based on predictive performance for neuronal responses on a held-out test set: one focusing on predicting in-domain natural stimuli and another on out-of-distribution (OOD) stimuli to assess model generalization. As part of the NeurIPS 2023 Competition Track, we received more than 160 model submissions from 22 teams. Several new architectures for predictive models were proposed, and the winning teams improved the previous state-of-the-art model by 50%. Access to the dataset as well as the benchmarking infrastructure will remain online at ***. © 2024 Neural information processing systems foundation. All rights reserved.

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Streptophyte evolution: Auxin response born out of sensing tryptophan

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Current biology : CB 2025年第9期35卷 R333-R336页

作者： Erika Endriulaitytė Cäcilia F Kunz Jaccoline M S Zegers Jan de Vries Institute for Microbiology and Genetics Department of Applied Bioinformatics University of Göttingen 37077 Göttingen Germany. Institute for Microbiology and Genetics Department of Applied Bioinformatics University of Göttingen 37077 Göttingen Germany Göttingen Center for Molecular Biosciences (GZMB) Department of Applied Bioinformatics University of Göttingen 37077 Göttingen Germany Campus Institute Data Science (CIDAS) Department of Applied Bioinformatics University of Göttingen 37077 Göttingen Germany. Electronic address: devries.jan@uni-goettingen.de.

Auxin is the major phytohormone in land plants. A new study finds that auxin triggers proliferation and gene regulation in the streptophyte alga Penium margaritaceum, and importantly, tryptophan elicits a similar response. These findings open the possibility that auxin-like responses evolved before the emergence of auxin-specific regulatory networks.

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Molecular docking and molecular dynamics simulation studies of inhibitor candidates against Anopheles gambiae 3-hydroxykynurenine transaminase and implications on vector control

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Heliyon 2025年第1期11卷 e41633页

作者： Adedeji, Eunice O. Ogunlana, Olubanke O. Oduselu, Gbolahan O. Koenig, Rainer Adebiyi, Ezekiel Soremekun, Opeyemi S. Fatumo, Segun Covenant University Bioinformatics Research (CUBRe) Covenant University Ogun State Ota Nigeria Department of Biochemistry Covenant University Ogun State Ota Nigeria Department of Biology University of York York United Kingdom Covenant Applied Informatics and Communication Africa Centre of Excellence Covenant University Ota Nigeria Institute for Infectious Diseases and Infection Control (IIMK RG Systems Biology) Jena University Hospital Am Klinikum 1 Jena 07747 Germany African Center of Excellence in Bioinformatics & Data Intensive Science Makerere University Kampala 10218 Uganda Division of Applied Bioinformatics German Cancer Research Center (DKFZ) G200 Im Neuenheimer Feld 280 Heidelberg 69120 Germany The African Computational Genomics (TACG) Research Group MRC/UVRI and LSHTM Entebbe Uganda Precision Healthcare University Research Institute Queen Mary University of London United Kingdom Department of Non-Communicable Disease Epidemiology London School of Hygiene & Tropical Medicine United Kingdom

Isoxazole and oxadiazole derivatives inhibiting 3-hydroxykynurenine transaminase (3HKT) are potential larvicidal candidates. This study aims to identify more suited potential inhibitors of Anopheles gambiae 3HKT (Ag3HKT) through molecular docking and molecular dynamics simulation. A total of 958 compounds were docked against Anopheles gambiae 3HKT (PDB ID: 2CH2) using Autodock vina and Autodock4. The top three identified hits were subjected to 300 ns molecular dynamics simulation using AMBER 18 and ADMET analysis using SWISSADME predictor and ADMETSAR. Replacement of alkyl attachment on C5 of isoxazole or oxadiazole derivative with a cycloalkyl group yielded compounds with lower binding energy than their straight chain counterparts. The top three compounds were brominated compounds, 2‐[3‐(4‐bromophenyl)‐1,2‐oxazol‐5‐yl]cyclopentane‐1‐carboxylic acid, 2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid, 3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid, and they had binding energies of −8.58, −8.25, and −8.18 kcal/mol in virtual screening against 2CH2 protein target, respectively. These compounds were predicted to be less toxic than temephos, a standard larvicide and more biodegradable than previously reported inhibitors. The three compounds exhibited a greater stabilizing effect on 2CH2 protein target than 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid, a previously reported inhibitor candidate with good larvicidal activity on Aedes aegypti. Further thermodynamic calculations revealed that the top three compounds possessed total binding energies (ΔG_bind) of −26.64 kcal/mol, −24.26 kcal/mol and −14.11 kcal/mol, respectively, as compared to −12.02 kcal/mol for 4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid. These compounds could be better larvicides than previously reported isoxazole or oxadiazole derivatives and safer than temephos. © 2025 The Authors

关键词： 1,2,4-Oxadiazole 3HKT Isoxazoles Larvicide Mosquito Vector control

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A generalized kernel machine approach to identify higher-order composite effects in multi-view datasets

arXiv

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arXiv 2020年

作者： Alam, Ashad Qiu, Chuan Shen, Hui Wang, Yu-Ping Deng, Hong-Wen Tulane Center of Bioinformatics and Genomics Department of Biostatistics and Data Science Tulane University New OrleansLA70112 United States

In recent years, comprehensive study of multi-view datasets (e.g., multi-omics and imaging scans) has been a focus and forefront in biomedical research. State-of-The-Art biomedical technologies are enabling us to collectmulti-view biomedical datasets for the study of complex diseases. While all the views of data tend to explore complementary information of a disease, multi-view data analysis with complex interactions is challenging for a deeper and holistic understanding of biological systems. In this paper, we propose a novel generalized kernel machine approach to identify higher-order composite effects in multi-view biomedical datasets. This generalized semi-parametric (a mixed-effect linear model) approach includes the marginal and joint Hadamard product of features from different views of data. The proposed kernel machine approach considers multi-view data as predictor variables to allow more thorough and comprehensivemodeling of a complex trait. The proposedmethod can be applied to the study of any disease model, where multi-view datasets are available. We applied our approach to both synthesized datasets and real multi-view datasets from adolescence brain development and osteoporosis study, including an imaging scan dataset and five omics datasets. Our experiments demonstrate that the proposed method can effectively identify higher order composite effects and suggest that corresponding features (genes, region of interests, and chemical taxonomies) function in a concerted effort. We show that the proposedmethod is more generalizable than existing ones. Copyright © 2020, The Authors. All rights reserved.

关键词： Machine learning

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