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Research Square 2021年

作者： Sun, Duanchen Guan, Xiangnan Moran, Amy E. Qian, David Z. Schedin, Pepper Dai, Mu-Shui Danilov, Alexey V. Alumkal, Joshi Adey, Andrew Spellman, Paul T. Xia, Zheng Computational Biology Program Oregon Health & Science University PortlandOR United States Department of Biomedical Engineering Oregon Health & Science University PortlandOR United States Department of Cell Developmental and Cancer Biology Oregon Health & Science University PortlandOR United States Knight Cancer Institute Oregon Health & Science University PortlandOR United States Department of Molecular and Medical Genetics Oregon Health & Science University PortlandOR United States City of Hope National Medical Center DuarteCA United States Department of Internal Medicine University of Michigan Ann ArborMI United States Department of Molecular Microbiology and Immunology Oregon Health & Science University PortlandOR United States

Single-cell sequencing yields novel discoveries by distinguishing cell types, states, and lineages within the context of heterogeneous tissues. However, interpreting complex single-cell data from highly heterogeneous cell populations remains challenging. Currently, most existing single-cell data analyses focus on cell type clusters defined by unsupervised clustering methods that cannot directly link cell clusters with specific biological and clinical phenotypes. Here we present Scissor, a novel approach that utilizes disease phenotypes to identify cell subpopulations from single-cell data that are most highly associated with the given phenotype. This "phenotype-to-cell" within a single-step strategy utilizes clinical information collected from bulk assays to identify the most highly phenotype-associated cell subpopulations. When applied to a lung cancer single-cell RNA-seq (scRNA-seq) dataset, Scissor identified a subset of cells associated with worse survival as well as another cell subpopulation associated with TP53 mutation. Furthermore, in a melanoma scRNA-seq dataset, Scissor discerned a T cell subpopulation with low PDCD1/CTLA4 and high TCF7 expressions, which is associated with a favorable immunotherapy response. Scissor also demonstrated its broad applicability and effectiveness in interpreting Facioscapulohumeral muscular dystrophy (FSHD) and Alzheimer’s disease scRNA-seq datasets. Thus, Scissor provides a novel framework to identify biologically and clinically relevant cell subpopulations from single-cell assays by leveraging the wealth of phenotype and bulk-omics datasets. © 2021, CC BY.

关键词： Data integration

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Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface

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Physical Review Materials 2021年第7期5卷 075801-075801页

作者： Septia Eka Marsha Putra Fahdzi Muttaqien Yuji Hamamoto Kouji Inagaki Akitoshi Shiotari Jun Yoshinobu Yoshitada Morikawa Ikutaro Hamada Department of Precision Engineering Graduate School of Engineering Osaka University 2-1 Yamada-oka Suita Osaka 565-0871 Japan Department of Engineering Physics Institut Teknologi Sumatera Jalan Terusan Ryacudu Way Hui Jati Agung South Lampung 35365 Indonesia Instrumentation and Computational Physics Research Group Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha 10 Bandung West Java 40132 Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Jalan Ganesha 10 Bandung West Java 40132 Indonesia Elements Strategy Initiative for Catalysts and Batteries (ESICB) Kyoto University Goryo-Ohara Nishikyou-ku Katsura Kyoto 615-8245 Japan Department of Advanced Materials Science The University of Tokyo 5-1-5 Kashiwanoha Kashiwa Chiba 277-8561 Japan The Institute for Solid State Physics The University of Tokyo 5-1-5 Kashiwanoha Kashiwa Chiba 277-8581 Japan Research Center for Precision Engineering Graduate School of Engineering Osaka University 2-1 Yamada-oka Suita Osaka 565-0871 Japan

We investigate the polymeric adsorption of formic acid (HCOOH) on the Cu(111) surface by means of density functional theory. We present structural models for the polymeric form of HCOOH on Cu(111) and characterize their stability, electronic, and vibrational properties. Based on the energetics and dynamics, as well as simulated scanning tunneling microscopy and atomic force microscopy images, we propose that the α polymorph is likely to be formed on the Cu(111) surface and can explain the experimental findings. We also study the initial step of the catalytic dehydrogenation of HCOOH and find that the O-H bond dissociation at the edge of the polymer is facilitated, rather than that forming hydrogen bonding, agreeing well with the experiments.

关键词： Adsorption Chemical bonding Chemical kinetics, dynamics & catalysis Electronic structure Surface & interfacial phenomena Surfaces Density functional theory First-principles calculations

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Perceptual and technical barriers in sharing and formatting metadata accompanying omics studies

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Cell Genomics 2025年第5期5卷 100845-100845页

作者： Huang, Yu-Ning Munteanu, Viorel Love, Michael I. Ronkowski, Cynthia Flaire Deshpande, Dhrithi Wong-Beringer, Annie Corbett-Detig, Russell Dimian, Mihai Moore, Jason H. Garmire, Lana X. Reddy, T.B.K. Butte, Atul J. Robinson, Mark D. Eskin, Eleazar Abedalthagafi, Malak S. Mangul, Serghei Department of Clinical Pharmacy Alfred E. Mann School of Pharmacy and Pharmaceutical Sciences University of Southern California Los Angeles 90089 CA United States Department of Computers Informatics and Microelectronics Technical University of Moldova Chisinau 2045 Moldova Department of Biological and Morphofunctional Sciences College of Medicine and Biological Sciences Stefan cel Mare University of Suceava Suceava 720229 Romania Department of Genetics University of North Carolina at Chapel Hill Chapel Hill 27514 NC United States Department of Biostatistics University of North Carolina at Chapel Hill Chapel Hill 27514 NC United States Department of Biomolecular Engineering University of California Santa Cruz Santa Cruz 95064 CA United States Genomics Institute University of California Santa Cruz Santa Cruz 95064 CA United States Department of Computers Electronics and Automation Stefan cel Mare University of Suceava Suceava 720229 Romania Department of Computational Biomedicine Cedars-Sinai Medical Center Los Angeles 90069 CA United States Department of Computational Medicine and Bioinformatics University of Michigan Medical School Ann Arbor 48105 MI United States US Department of Energy Joint Genome Institute Lawrence Berkeley National Laboratory Berkeley 94720 CA United States Bakar Computational Health Sciences Institute University of California San Francisco (UCSF) San Francisco 94143 CA United States Center for Data-Driven Insights and Innovation University of California Oakland Oakland 94607 CA United States SIB Swiss Institute of Bioinformatics and Department of Molecular Life Sciences University of Zurich Zurich 8057 Switzerland Department of Computer Science University of California Los Angeles Los Angeles CA United States Department of Computational Medicine University of California Los Angeles Los Angeles CA United States Department of Human Genetics University of California Los Angeles Los Angeles CA United Stat

Metadata, or “data about data,” is essential for organizing, understanding, and managing large-scale omics datasets. It enhances data discovery, integration, and interpretation, enabling reproducibility, reusability, and secondary analysis. However, metadata sharing remains hindered by perceptual and technical barriers, including the lack of uniform standards, privacy concerns, study design limitations, insufficient incentives, inadequate infrastructure, and a shortage of trained personnel. These challenges compromise data reliability and obstruct integrative meta-analyses. Addressing these issues requires standardization, education, stronger roles for journals and funding agencies, and improved incentives and infrastructure. Looking ahead, emerging technologies such as artificial intelligence and machine learning may offer promising solutions to automate metadata processes, increasing accuracy and scalability. Fostering a collaborative culture of metadata sharing will maximize the value of omics data, accelerating innovation and scientific discovery. © 2025 The Authors

关键词： barriers in metadata sharing practices data metadata metadata completeness

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Integrating spatially-resolved transcriptomics data across tissues and individuals: challenges and opportunities

arXiv

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arXiv 2024年

作者： Guo, Boyi Ling, Wodan Kwon, Sang Ho Panwar, Pratibha Ghazanfar, Shila Martinowich, Keri Hicks, Stephanie C. Department of Biostatistics Johns Hopkins Bloomberg School of Public Health BaltimoreMD United States Division of Biostatistics Department of Population Health Sciences Weill Cornell Medicine NY United States Lieber Institute for Brain Development Johns Hopkins Medical Campus BaltimoreMD United States Solomon H. Snyder Department of Neuroscience Johns Hopkins School of Medicine BaltimoreMD United States Biochemistry Cellular and Molecular Biology Graduate Program Johns Hopkins School of Medicine BaltimoreMD United States School of Mathematics and Statistics The University of Sydney NSW2006 Australia Sydney Precision Data Science Centre University of Sydney NSW2006 Australia Charles Perkins Centre The University of Sydney NSW2006 Australia Department of Psychiatry and Behavioral Sciences Johns Hopkins School of Medicine BaltimoreMD United States Johns Hopkins Kavli Neuroscience Discovery Institute BaltimoreMD United States Department of Biomedical Engineering Johns Hopkins University BaltimoreMD United States Center for Computational Biology Johns Hopkins University BaltimoreMD United States Malone Center for Engineering in Healthcare Johns Hopkins University BaltimoreMD United States

Advances in spatially-resolved transcriptomics (SRT) technologies have propelled the development of new computational analysis methods to unlock biological insights. As the cost of generating these data decreases, these technologies provide an exciting opportunity to create large-scale atlases that integrate SRT data across multiple tissues, individuals, species, or phenotypes to perform population-level analyses. Here, we describe unique challenges of varying spatial resolutions in SRT data, as well as highlight the opportunities for standardized preprocessing methods along with computational algorithms amenable to atlas-scale datasets leading to improved sensitivity and reproducibility in the future. © 2024, CC BY-NC-ND.

关键词： Biotic

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Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional

arXiv

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arXiv 2021年

作者： Piaggi, Pablo Miguel Panagiotopoulos, Athanassios Z. Debenedetti, Pablo G. Car, Roberto Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Chemical and Biological Engineering Princeton University PrincetonNJ08544 United States Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States Department of Physics Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the phase equilibrium of water, hexagonal ice (Ih), and cubic ice (Ic), with an eye towards studying ice nucleation. The machine learning model is based on deep neural networks and has been trained on DFT data obtained using the SCAN exchange and correlation functional. We use this model to drive enhanced sampling simulations aimed at calculating a number of complex properties that are out of reach of DFT-driven simulations and then employ an appropriate reweighting procedure to compute the corresponding properties for the SCAN functional. This approach allows us to calculate the melting temperature of both ice polymorphs, the driving force for nucleation, the heat of fusion, the densities at the melting temperature, the relative stability of ice Ih and Ic, and other properties. We find a correct qualitative prediction of all properties of interest. In some cases, quantitative agreement with experiment is better than for state-of-the-art semiempirical potentials for water. Our results also show that SCAN correctly predicts that ice Ih is more stable than ice Ic. Copyright © 2021, The Authors. All rights reserved.

关键词： Ice

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Metrics for benchmarking and uncertainty quantification: Quality, applicability, and a path to best practices for machine learning in chemistry

arXiv

引用

arXiv 2020年

作者： Vishwakarma, Gaurav Sonpal, Aditya Hachmann, Johannes Department of Chemical and Biological Engineering University at Buffalo State University of New York BuffaloNY14260 United States Computational and Data-Enabled Science and Engineering Graduate Program University at Buffalo State University of New York BuffaloNY14260 United States New York State Center of Excellence in Materials Informatics BuffaloNY14203 United States

This review aims to draw attention to two issues of concern when we set out to make machine learning work in the chemical and materials domain, i.e., statistical loss function metrics for the validation and benchmarking of data-derived models, and the uncertainty quantification of predictions made by them. They are often overlooked or underappreciated topics as chemists typically only have limited training in statistics. Aside from helping to assess the quality, reliability, and applicability of a given model, these metrics are also key to comparing the performance of different models and thus for developing guidelines and best practices for the successful application of machine learning in chemistry. Copyright © 2020, The Authors. All rights reserved.

关键词： Benchmarking

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Evaluating deep transfer learning for whole-brain cognitive decoding

arXiv

引用

arXiv 2021年

作者： Thomas, Armin W. Lindenberger, Ulman Samek, Wojciech Müller, Klaus-Robert Machine Learning Group Dept. of Computer Science and Electrical Engineering Technische Universität Berlin Berlin Germany Center for Lifespan Psychology Max Planck Institute for Human Development Berlin Germany Stanford Data Science Stanford University StanfordCA United States Dept. of Psychology Stanford University StanfordCA United States Max Planck UCL Centre for Computational Psychiatry and Ageing Research Berlin Germany Dept. of Artificial Intelligence Fraunhofer Heinrich Hertz Institute Berlin Germany BIFOLD – Berlin Institute for the Foundations of Learning and Data Berlin Germany Dept. of Artificial Intelligence Korea University Seoul Korea Republic of Max Planck Institute for Informatics Saarbrücken Germany

Research in many fields has shown that transfer learning (TL) is well-suited to improve the performance of deep learning (DL) models in datasets with small numbers of samples. This empirical success has triggered interest in the application of TL to cognitive decoding analyses with functional neuroimaging data. Here, we systematically evaluate TL for the application of DL models to the decoding of cognitive states (e.g., viewing images of faces or houses) from whole-brain functional Magnetic Resonance Imaging (fMRI) data. We first pre-train two DL architectures on a large, public fMRI dataset and subsequently evaluate their performance in an independent experimental task and a fully independent dataset. The pre-trained models consistently achieve higher decoding accuracies and generally require less training time and data than model variants that were not pre-trained, clearly underlining the benefits of pre-training. We demonstrate that these benefits arise from the ability of the pre-trained models to reuse many of their learned features when training with new data, providing deeper insights into the mechanisms giving rise to the benefits of pre-training. Yet, we also surface nuanced challenges for whole-brain cognitive decoding with DL models when interpreting the decoding decisions of the pre-trained models, as these have learned to utilize the fMRI data in unforeseen and counterintuitive ways to identify individual cognitive states. © 2021, CC BY.

关键词： Decoding

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Retrieval-augmented in-context learning for multimodal large language models in disease classification

arXiv

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arXiv 2025年

作者： Zhan, Zaifu Zhou, Shuang Zhou, Xiaoshan Xiao, Yongkang Wang, Jun Deng, Jiawen Zhu, He Hou, Yu Zhang, Rui Department of Electrical and Computer Engineering University of Minnesota 200 Union St SE MinneapolisMN55455 United States Division of Computational Health Sciences Department of Surgery University of Minnesota 516 Delaware St SE MinneapolisMN55455 United States Department of Civil and Environmental Engineering University of Michigan 2350 Hayward Street Ann ArborMI48109 United States Institute for Health Informatics University of Minnesota 516 Delaware Street SE MinneapolisMN55455 United States Department of Computer Science and Engineering University of Minnesota 200 Union St SE MinneapolisMN55455 United States Department of Chemical Engineering and Materials Science University of Minnesota 421 Washington Ave. SE MinneapolisMN55455 United States

Objectives: We aim to dynamically retrieve informative demonstrations, enhancing in-context learning in multimodal large language models (MLLMs) for disease classification. Methods: We propose a Retrieval-Augmented In-Context Learning (RAICL) framework, which integrates retrieval-augmented generation (RAG) and in-context learning (ICL) to adaptively select demonstrations with similar disease patterns, enabling more effective ICL in MLLMs. Specifically, RAICL examines embeddings from diverse encoders, including ResNet, BERT, BioBERT, and ClinicalBERT, to retrieve appropriate demonstrations, and constructs conversational prompts optimized for ICL. We evaluated the framework on two real-world multi-modal datasets (TCGA and IU Chest X-ray), assessing its performance across multiple MLLMs (Qwen, Llava, Gemma), embedding strategies, similarity metrics, and varying numbers of demonstrations. Results: RAICL consistently improved classification performance. Accuracy increased from 0.7854 to 0.8368 on TCGA and from 0.7924 to 0.8658 on IU Chest X-ray. Multi-modal inputs outperformed single-modal ones, with text-only inputs being stronger than images alone. The richness of information embedded in each modality will determine which embedding model can be used to get better results. Few-shot experiments showed that increasing the number of retrieved examples further enhanced performance. Across different similarity metrics, Euclidean distance achieved the highest accuracy while cosine similarity yielded better macro-F1 scores. RAICL demonstrated consistent improvements across various MLLMs, confirming its robustness and versatility. Conclusions: RAICL provides an efficient and scalable approach to enhance in-context learning in MLLMs for multimodal disease classification. Copyright © 2025, The Authors. All rights reserved.

关键词： Embeddings

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Why is the Winner the Best?

Why is the Winner the Best?

引用

Conference on Computer Vision and Pattern Recognition (CVPR)

作者： M. Eisenmann A. Reinke V. Weru M. D. Tizabi F. Isensee T. J. Adler S. Ali V. Andrearczyk M. Aubreville U. Baid S. Bakas N. Balu S. Bano J. Bernal S. Bodenstedt A. Casella V. Cheplygina M. Daum M. De Bruijne A. Depeursinge R. Dorent J. Egger D. G. Ellis S. Engelhardt M. Ganz N. Ghatwary G. Girard P. Godau A. Gupta L. Hansen K. Harada M. Heinrich N. Heller A. Hering A. Huaulmé P. Jannin A. E. Kavur O. Kodym M. Kozubek J. Li H. Li J. Ma C. Martín-Isla B. Menze A. Noble V. Oreiller N. Padoy S. Pati K. Payette T. Rädsch J. Rafael-Patiño V. Singh Bawa S. Speidel C. H. Sudre K. Van Wijnen M. Wagner D. Wei A. Yamlahi M. H. Yap C. Yuan M. Zenk A. Zia D. Zimmerer D. Aydogan B. Bhattarai L. Bloch R. Brüngel J. Cho C. Choi Q. Dou I. Ezhov C. M. Friedrich C. Fuller R. R. Gaire A. Galdran Á. García Faura M. Grammatikopoulou S. Hong M. Jahanifar I. Jang A. Kadkhodamohammadi I. Kang F. Kofler S. Kondo H. Kuijf M. Li M. Luu T. Martinčič P. Morais M. A. Naser B. Oliveira D. Owen S. Pang J. Park S. Park S. Płotka E. Puybareau N. Rajpoot K. Ryu N. Saeed A. Shephard P. Shi D. Štepec R. Subedi G. Tochon H. R. Torres H. Urien J. L. Vilaça K. A. Wahid H. Wang J. Wang L. Wang X. Wang B. Wiestler M. Wodzinski F. Xia J. Xie Z. Xiong S. Yang Y. Yang Z. Zhao K. Maier-Hein P. F. Jäger A. Kopp-Schneider L. Maier-Hein Division of Intelligent Medical Systems German Cancer Research Center (DKFZ) Heidelberg Germany Helmholtz Imaging German Cancer Research Center (DKFZ) Heidelberg Germany Faculty of Mathematics and Computer Science Heidelberg University Heidelberg Germany Division of Biostatistics German Cancer Research Center (DKFZ) Heidelberg Germany Division of Medical Image Computing German Cancer Research Center (DKFZ) Heidelberg Germany Faculty of Engineering and Physical Sciences School of Computing University of Leeds Leeds UK Institute of Informatics School of Management HES-SO Valais-Wallis University of Applied Sciences and Arts Western Switzerland Sierre Switzerland Department of Nuclear Medicine and Molecular Imaging Lausanne University Hospital Lausanne Switzerland Technische Hochschule Ingolstadt Ingolstadt Germany Center for Artificial Intelligence and Data Science for Integrated Diagnostics (AI2D) and Center for Biomedical Image Computing and Analytics (CBICA) University of Pennsylvania Philadelphia PA USA Department of Pathology and Laboratory Medicine Perelman School of Medicine University of Pennsylvania Philadelphia PA USA Department of Radiology Perelman School of Medicine University of Pennsylvania Philadelphia PA USA Department of Radiology University of Washington Seattle WA USA Department of Computer Science Wellcome/EPSRC Centre for Interventional and Surgical Sciences (WEISS) University College London London UK Universitat Autònoma de Barcelona & Computer Vision Center Barcelona Spain Division of Translational Surgical Oncology National Center for Tumor Diseases (NCT/UCC) Dresden Dresden Germany Department of Advanced Robotics Istituto Italiano di Tecnologia Italy Department of Electronics Information and Bioengineering Politecnico di Milano Milan Italy IT University of Copenhagen Copenhagen Denmark Department of General Visceral and Transplantation Surgery Heidelberg University Hospital Heidelberg Germany Department of Radiology and Nuc

International benchmarking competitions have become fundamental for the comparative performance assessment of image analysis methods. However, little attention has been given to investigating what can be learnt from these competitions. Do they really generate scientific progress? What are common and successful participation strategies? What makes a solution superior to a competing method? To address this gap in the literature, we performed a multicenter study with all 80 competitions that were conducted in the scope of IEEE ISBI 2021 and MICCAI 2021. Statistical analyses performed based on comprehensive descriptions of the submitted algorithms linked to their rank as well as the underlying participation strategies revealed common characteristics of winning solutions. These typically include the use of multi-task learning (63%) and/or multi-stage pipelines (61%), and a focus on augmentation (100%), image preprocessing (97%), data curation (79%), and post-processing (66%). The “typical” lead of a winning team is a computer scientist with a doctoral degree, five years of experience in biomedical image analysis, and four years of experience in deep learning. Two core general development strategies stood out for highly-ranked teams: the reflection of the metrics in the method design and the focus on analyzing and handling failure cases. According to the organizers, 43% of the winning algorithms exceeded the state of the art but only 11% completely solved the respective domain problem. The insights of our study could help researchers (1) improve algorithm development strategies when approaching new problems, and (2) focus on open research questions revealed by this work.

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Corrigendum to "Synergetic effect of bismuth vanadate over copolymerized carbon nitride composites for highly efficient photocatalytic H2 and O2 generation" [J. Colloid Interface Sci. 627 (2022) 621-629]

引用

Journal of colloid and interface science 2022年第PT A期628卷 366-367页

作者： Asif Hayat Muhammad Sohail T A Taha Sunil Kumar Baburao Mane Abdullah G Al-Sehemi Ahmed A Al-Ghamdi W I Nawawi Arkom Palamanit Mohammed A Amin Ahmed M Fallatah Zeeshan Ajmal Hamid Ali Wasim Ullah Khan Muhammad Wajid Shah Javid Khan S Wageh State Key Laboratory of Photocatalysis on Energy and Environment College of Chemistry Fuzhou University Fuzhou 350116 China. Yangtze Delta Region Institute (Huzhou) University of Electronic Science and Technology of China Huzhou 313001 China. Physics Department College of Science Jouf University P.O. Box: 2014 Sakaka Saudi Arabia Physics and Engineering Mathematics Department Faculty of Electronic Engineering Menoufia University Menouf 32952 Egypt. Department of Chemistry Khaja Bandanawaz University Kalaburagi Karnataka 585104 India. Research Center for Advanced Materials Science (RCAMS) King Khalid University P.O. Box 9004 Abha 61413 Saudi Arabia Department of Chemistry College of Science King Khalid University P.O. Box 9004 Abha 61413 Saudi Arabia. Department of Physics Faculty of Science King Abdulaziz University Jeddah 21589 Saudi Arabia. Faculty of Applied Sciences Universiti Teknologi MARA Cawangan Perlis Arau Perlis 02600 Malaysia. Energy Technology Program Department of Specialized Engineering Faculty of Engineering Prince of Songkla University 15 Karnjanavanich Rd. Hat Yai Songkhla 90110 Thailand. Department of Chemistry College of Science Taif University P.O. Box 11099 Taif 21944 Saudi Arabia. School of Chemistry and Chemical Engineering Northwestern Polytechnical University Xian 710072 China. Multiscale Computational Materials Facility Key Laboratory of Eco-Materials Advanced Technology College of Materials Science and Engineering Fuzhou University Fuzhou 350100 China. State Key Laboratory of Optoelectronic Materials and Technologies School of Materials Science and Engineering Sun Yat-sen University Guangzhou 510275 China. Electronic address: wasimullah89@***. School Of Chemistry Sun Yat-sen University Guangzhou 510275 China. Electronic address: m.wajidshah@***. College of Materials Science and Engineering Hunan University Changsha Hunan 410082 China. Electronic address: javidchemist@yahoo.com.

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