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arXiv 2025年

作者： Tang, Sophia Zhang, Yinuo Tong, Alexander Chatterjee, Pranam Department of Biomedical Engineering Duke University United States Management and Technology Program University of Pennsylvania United States Center of Computational Biology Duke-NUS Medical School Singapore Mila Quebec AI Institute Canada Université de Montréal Canada Department of Computer Science Duke University United States Department of Biostatistics and Bioinformatics Duke University United States

Flow matching in the continuous simplex has emerged as a promising strategy for DNA sequence design, but struggles to scale to higher simplex dimensions required for peptide and protein generation. We introduce Gumbel-Softmax Flow and Score Matching, a generative framework on the simplex based on a novel Gumbel-Softmax interpolant with a time-dependent temperature. Using this interpolant, we introduce Gumbel-Softmax Flow Matching by deriving a parameterized velocity field that transports from smooth categorical distributions to distributions concentrated at a single vertex of the simplex. We alternatively present Gumbel-Softmax Score Matching which learns to regress the gradient of the probability density. Our framework enables high-quality, diverse generation and scales efficiently to higher-dimensional simplices. To enable training-free guidance, we propose Straight-Through Guided Flows (STGFlow), a classifier-based guidance method that leverages straight-through estimators to steer the unconditional velocity field toward optimal vertices of the simplex. STGFlow enables efficient inference-time guidance using classifiers pre-trained on clean sequences, and can be used with any discrete flow method. Together, these components form a robust framework for controllable de novo sequence generation. We demonstrate state-of-the-art performance in conditional DNA promoter design, sequence-only protein generation, and target-binding peptide design for rare disease treatment. © 2025, CC BY-NC-ND.

关键词： Velocity distribution

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OXidative Stress PREDictor: A Supervised Learning Approach for Annotating Cellular Oxidative Stress States in Inflammatory Cells

Advanced Intelligent Systems

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Advanced Intelligent Systems 2025年第3期7卷

作者： Chen, Po-Yuan Ko, Tai-Ming Institute of Bioinformatics and Systems Biology College of Engineering Bioscience National Yang Ming Chiao Tung University Hsinchu300 Taiwan Bioinformatics Program Institute of Statistical Science Taiwan International Graduate Program Academia Sinica Taipei115 Taiwan Institute of Biomedical Sciences Academia Sinica Taipei115 Taiwan Institute of Statistical Science Academia Sinica Taipei115 Taiwan Department of Biological Science and Technology College of Engineering Bioscience National Yang Ming Chiao Tung University Hsinchu300 Taiwan National Yang Ming Chiao Tung University Hsinchu300 Taiwan School of Pharmacy College of Pharmacy Drug Development and Value Creation Research Center Kaohsiung Medical University Kaohsiung807 Taiwan

Oxidative stress, characterized by an imbalance between reactive oxygen species (ROS) and antioxidants, plays a pivotal role in inflammatory responses associated with both chronic diseases and acute injuries. In this study, OXidative Stress PREDictor (OxSpred), a supervised learning model tailored to accurately annotate the oxidative stress state of innate immune cells at the single-cell level, is introduced. Compared to the traditional gene-set-variation-analysis-based enrichment method, OxSpred demonstrates superior accuracy with an area under the receiver operating characteristic curve of 0.89 and offers interpretable embeddings with significant biological relevance. Using the predicted ROS states, precise elucidation and interpretation of the roles of novel innate immune cell subtypes can be achieved. Overall, OxSpred enhances the utility of single-cell transcriptomic datasets by providing a robust in silico method for determining intracellular oxidative stress states, thereby enriching the understanding of innate immune cell functions during inflammation. © 2024 The Author(s). Advanced Intelligent Systems published by Wiley-VCH GmbH.

关键词： Cells

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Genomic data processing with GenomeFlow

arXiv

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arXiv 2025年

作者： Park, Junseok Maury, Eduardo A. Oh, Changhoon Shin, Donghoon Denisko, Danielle Lee, Eunjung Alice Division of Genetics and Genomics Boston Children’s Hospital 3 Blackfan Circle BostonMA United States Department of Pediatrics Harvard Medical School 25 Shattuck St BostonMA United States Bioinformatics Integrative Genomics Program Harvard/MIT MD-PHD Program Harvard Medical School BostonMA United States Program in Medical and Population Genetics Broad Institute of MIT and Harvard CambridgeMA United States Graduate School of Information Yonsei University 50 Yonsei-ro Seodaemun-gu Seoul Korea Republic of Department of Human Centered Design and Engineering University of Washington SeattleWA United States Department of Biomedical Informatics Harvard Medical School BostonMA United States

Advances in genome sequencing technologies generate massive amounts of sequence data that are increasingly analyzed and shared through public repositories. On-demand infrastructure services on cloud computing platforms enable the processing of such large-scale genomic sequence data in distributed processing environments with a significant reduction in analysis time. However, parallel processing on cloud computing platforms presents many challenges to researchers, even skillful bioinformaticians. In particular, it is difficult to design a computing architecture optimized to reduce the cost of computing and disk storage as genomic data analysis pipelines often employ many heterogeneous tools with different resource requirements. To address these issues, we developed GenomeFlow, a tool for automated development of computing architecture and resource optimization on Google Cloud Platform, which allows users to process a large number of samples at minimal cost. We outline multiple use cases of GenomeFlow demonstrating its utility to significantly reduce computing time and cost associated with analyzing genomic and transcriptomic data from hundreds to tens of thousands of samples from several consortia. Here, we describe a step-by-step protocol on how to use GenomeFlow for a common genomic data processing task. We introduce this example protocol geared toward a bioinformatician with little experience in cloud computing. © 2025, CC BY.

关键词： Cloud platforms

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Air-liquid microfluidics-integrated surface-enhanced Raman spectroscopy for selective molecular adsorption and detection to achieve bacterial discrimination

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Biosensors and Bioelectronics 2025年 285卷 117576页

作者： Ku, Chi-Yao Chiang, Yu-Wei Hsu, Huai-Yuan Cheng, Ho-Wen Chen, Ko-Lun Han, Yin-Yi Wang, Juen-Kai Wang, Yuh-Lin Huang, Nien-Tsu Graduate Institute of Biomedical Electronics and Bioinformatics National Taiwan University Taipei Taiwan Institute of Atomic and Molecular Sciences Academia Sinica Taipei Taiwan Molecular Science and Technology Taiwan International Graduate Program Academia Sinica Taipei Taiwan International Graduate Program of Molecular Science and Technology National Taiwan University Taipei Taiwan Department of Anesthesiology National Taiwan University Hospital Taipei100229 Taiwan Department of Trauma National Taiwan University Hospital Taipei100229 Taiwan Center for Condensed Matter Sciences National Taiwan University Taipei Taiwan Center for Atomic Initiative for New Materials National Taiwan University Taipei Taiwan Department of Electrical Engineering National Taiwan University Taipei Taiwan

Bacterial discrimination is crucial for accurate microbiological diagnosis and timely antibiotic treatment. Surface-enhanced Raman spectroscopy (SERS) is an ideal technique due to its non-invasive, label-free molecular sensing capabilities. By analyzing bacterial supernatants, containing various purine derivatives, SERS can differentiate bacterial species based on their unique spectral distributions. However, the same bacterial species with different antibiotic resistance may secrete similar purine derivatives, differing only slightly in composition. Furthermore, each purine derivative may have a different molecular affinity to the SERS substrate, making it difficult to distinguish the exact molecular ratio. To improve SERS-based bacterial discrimination, we propose an air-liquid microfluidics-integrated SERS system (ALM-SERS) that selectively adsorbs and detects bacterial secretions. By taking features of precise microdroplet manipulation and contact area from microfluidics and features of selective molecular adsorption and fingerprints characterization from the SERS technique, we successfully perform a "sequential molecular adsorption" strategy to address the signal interference of complicated molecular mixtures in existing SERS methods. As a proof of concept, we first evaluate the molecular affinity of purine derivatives and then demonstrate the competitive analyte adsorption using adenine/cytosine and hypoxanthine/uracil sample mixtures. Finally, we tested six bacterial supernatants, including two Gram types and four strains with identical taxonomy but differing antibiotic resistance. Another six clinically isolated bacterial samples with different antibiotic resistance were also applied. Our results showed that a successful bacterial discrimination between similar species was not possible using a single SERS spectrum. In summary, the ALM-SERS system offers a powerful approach for bacterial discrimination, even when spectral differences are subtle. Beyond microb

关键词： Raman spectroscopy

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Advantages of two quantum programming platforms in quantum computing and quantum chemistry

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Journal of cheminformatics 2025年第1期17卷 77页

作者： Pei-Hua Wang Wei-Yeh Wu Che-Yu Lee Jia-Cheng Hong Yufeng Jane Tseng Undergraduate Program in Intelligent Computing and Big Data Chung Yuan Christian University No. 200 Zhongbei Road Taoyuan 320314 Taiwan. Quantum Information Center Chung Yuan Christian University No. 200 Zhongbei Road Taoyuan 320314 Taiwan. Department of Computer Science and Information Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. Graduate Institute of Biomedical Electronics and Bioinformatics College of Electrical Engineering and Computer Science National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. Department of Computer Science and Information Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw. Graduate Institute of Biomedical Electronics and Bioinformatics College of Electrical Engineering and Computer Science National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw. Physics Division National Center for Theoretical Sciences No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw. Center for Quantum Science and Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw.

Quantum computing is at the forefront of technological advancement and has the potential to revolutionize various fields, including quantum chemistry. Choosing an appropriate quantum programming language becomes critical as quantum education and research increase. In this paper, we comprehensively compare two leading quantum programming languages, Qiskit and PennyLane, focusing on their suitability for teaching and research. We delve into their basic and advanced usage, examine their learning curves, and evaluate their capabilities in quantum computing experiments. We also demonstrate using a quantum programming language to build a half adder and a machine learning model. Our study reveals that each language has distinct advantages. While PennyLane excels in research applications due to its flexibility to adjust parameters in detail and access multiple sources of real quantum devices, Qiskit stands out in education because of its web-based graphical user interface and smaller code size. The codes and the dataset used in the studies are available at https://***/wangpeihua1231/quantum-programming-platform .

关键词： PennyLane Qiskit Quantum chemistry Quantum computing Quantum programming language

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Computational systems biology of metabolism in single- and multi- species microbial systems

Computational systems biology of metabolism in single- and m...

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Liaison Functions 2014 - Core programming Area at the 2014 AIChE Annual Meeting

作者： Zomorrodi, Ali R. Department of Biomedical Engineering Graduate Program in Bioinformatics Boston University BostonMA United States

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biomedical data and AI

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Science China Life Sciences 2025年第5期68卷 1536-1540页

作者： Hao Xu Shibo Zhou Zefeng Zhu Vincenzo Vitelli Liangyi Chen Ziwei Dai Ning Yang Luhua Lai Shengyong Yang Sergey Ovchinnikov Zhuoran Qiao Sirui Liu Chen Song Jianfeng Pei Han Wen Jianfeng Feng Yaoyao Zhang Zhengwei Xie Yang-Yu Liu Zhiyuan Li Fulai Jin Hao Li Mohammad Lotfollahi Xuegong Zhang Ge Yang Shihua Zhang Ge Gao Pulin Li Qi Liu Jing-Dong Jackie Han Peking-Tsinghua Center for Life Sciences (CLS) Academy for Advanced Interdisciplinary StudiesPeking University Center for Quantitative Biology (CQB) Academy for Advanced Interdisciplinary StudiesPeking University Peking University-Tsinghua University-National Institute of Biological Sciences Joint Graduate Program Academy for Advanced Interdisciplinary StudiesPeking University Department of Physics University of Chicago School of Life Sciences Southern University of Science and Technology Peking University Chengdu Academy for Advanced Interdisciplinary Biotechnologies College of Chemistry and Molecular Engineering Peking University Department of Biotherapy Cancer Center and State Key Laboratory of BiotherapyWest China HospitalSichuan University Department of Biology Massachusetts Institute of Technology Lambic Therapeutics Inc. Changping Laboratory Al for Science Institute Key Laboratory of Computational Neuroscience and Brain-Inspired Intelligence Fudan University Department of Obstetrics and Gynecology West China Second University HospitalSichuan University Peking University International Cancer Institute and Peking University-Yunnan Baiyao International Medical Institute and State Key Laboratory of Natural and Biomimetic Drugs Department of Molecular and Cellular PharmacologySchool of Pharmaceutical SciencesPeking University Health Science CenterPeking University Channing Division of Network Medicine Department of MedicineBrigham and Women's Hospital and Harvard Medical School Center for Artificial Intelligence and Modeling the Carl R.Woese Institute for Genomic BiologyUniversity of Illinois Urbana-Champaign Department of Genetics and Genome Sciences School of Medicine and Department of Computer and Data Sciences and Department of Population and Quantitative Health SciencesCase Western Reserve University Department of Biochemistry and Biophysics University of California Sanger Institute Department of Automation Tsinghua University State Key Laboratory of Multimodal Artificial Intelligence Systems I

The development of artificial intelligence(AI) and the mining of biomedical data complement each other. From the direct use of computer vision results to analyze medical images for disease screening, to now integrating biological knowledge into models and even accelerating the development of new AI based on biological discoveries, the boundaries of both are constantly expanding, and their connections are becoming closer.

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KLF2 maintains lineage fidelity and suppresses CD8 T cell exhaustion during acute LCMV infection

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Science (New York, N.Y.) 2025年第6735期387卷 eadn2337页

作者： Fagerberg, Eric Attanasio, John Dien, Christine Singh, Jaiveer Kessler, Emily A. Abdullah, Leena Shen, Jian Hunt, Brian G. Connolly, Kelli A. De Brouwer, Edward He, Jiaming Iyer, Nivedita R. Buck, Jessica Borr, Emily R. Damo, Martina Foster, Gena G. Giles, Josephine R. Huang, Yina H. Tsang, John S. Krishnaswamy, Smita Cui, Weiguo Joshi, Nikhil S. Department of Immunobiology Yale University School of Medicine New Haven CT United States Program in Computational Biology & Bioinformatics Yale University New Haven CT United States Department of Microbiology and Immunology Geisel School of Medicine at Dartmouth NH United States Department of Pathology Feinberg School of Medicine at Northwestern University Chicago IL United States Department of Genetics and Computer Science Yale University School of Medicine New Haven CT United States Department of Medicine University of Chicago Chicago IL United States Section of Hematology Department of Internal Medicine Yale University School of Medicine New Haven CT United States Department of Systems Pharmacology and Translational Therapeutics University of Pennsylvania Philadelphia PA United States Institute for Immunology Perelman School of Medicine University of Pennsylvania Philadelphia PA United States Parker Institute for Cancer Immunotherapy Perelman School of Medicine University of Pennsylvania Philadelphia PA United States Yale Center for Systems and Engineering Immunology Yale University School of Medicine New Haven CT United States New Haven CT United States Department of Biomedical Engineering Yale University New Haven CT United States Computational Biology and Bioinformatics Program Yale University CT USA New Haven United States Applied Math Program Yale University New Haven CT United States

Naïve CD8 T cells have the potential to differentiate into a spectrum of functional states during an immune response. How these developmental decisions are made and what mechanisms exist to suppress differentiation toward alternative fates remains unclear. We employed in vivo CRISPR-Cas9-based perturbation sequencing to assess the role of ~40 transcription factors (TFs) and epigenetic modulators in T cell fate decisions. Unexpectedly, we found that knockout of the TF Klf2 resulted in aberrant differentiation to exhausted-like CD8 T cells during acute infection. KLF2 was required to suppress the exhaustion-promoting TF TOX and to enable the TF TBET to drive effector differentiation. KLF2 was also necessary to maintain a polyfunctional tumor-specific progenitor state. Thus, KLF2 provides effector CD8 T cell lineage fidelity and suppresses the exhaustion program.

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BPS2025 - Cross-scale conundrum: Slow masticatory myosin in jaw muscles that are both fast and strong

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Biophysical Journal 2025年第3期124卷 516a-516a页

作者： Varun V. Dhorajia Nicholas LaFave Brandon Reder Robert Brocklehurst Nicolai Konow Sam Walcott Jeffrey R. Moore Biomedical Engineering and Biotechnology Program University of Massachusetts Lowell Lowell MA USA Department of Biological Sciences University of Massachusetts Lowell Lowell MA USA Department of Mathematical Sciences Worcester Polytechnic Institute Worcester MA USA Department of Bioinformatics and Computational Biology Worcester Polytechnic Institute Worcester MA USA

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Integrative biological systems modeling:challenges and opportunities

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中国高等学校学术文摘·计算机科学 2009年第1期3卷 92-100页

作者： Jialiang WU Eberhard VOIT Department of Mathematics Bioinformatics Program Georgia Institute of Technology Atlanta GA 30332 USA Integrative BioSystems Institute Georgia Institute of Technology Atlanta GA 30332 USA The Wallace H. Coulter Department of Biomedical Engineering Georgia Institute of Technology Atlanta GA 30332 USA

Most biological systems are by nature hybrids consist of interacting discrete and continuous components,which may even operate on different time scales. Therefore,' it is desirable to establish modeling frameworks that are capable of combining deterministic and stochastic, discrete and continuous, as well as multi-timescale features. In the context of molecular systems biology, an example for the need of such a combination is the investigation of integrated biological pathways that contain gene regulatory, metabolic and signaling components, which may operate on different time scales and involve on-off switches as well as stochastic effects. The implementation of integrated hybrid systems is not trivial because most software is limited to one or the other of the dichotomies above. In this study, we first review the motivation for hybrid modeling. Secondly, by using the example of a toggle switch model, we illustrate a recently developed modeling framework that is based on the combination of biochemical systems theory (BST) and hybrid functional Petri nets (HFPN). Finally, we discuss remaining challenges and future opportunities.

关键词： biochemical systems theory Petri net hybrid modeling hybrid functional Petri net toggle switch canonical modeling stochastic delay

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