检索结果-内蒙古大学图书馆

arXiv 2018年

作者： Rule, Adam Birmingham, Amanda Zuniga, Cristal Altintas, Ilkay Huang, Shih-Cheng Knight, Rob Moshiri, Niema Nguyen, Mai H. Rosenthal, Sara Brin Pérez, Fernando Rose, Peter W. Design Lab UC San Diego San DiegoCA United States Center for Computational Biology and Bioinformatics UC San Diego San DiegoCA United States Department of Pediatrics UC San Diego San DiegoCA United States Data Science Hub San Diego Supercomputer Center UC San Diego San DiegoCA United States Departments of Bioengineering and Computer Science and Engineering Center for Microbiome Innovation UC San Diego San DiegoCA United States Bioinformatics and Systems Biology Graduate Program UC San Diego San DiegoCA United States Department of Statistics Berkeley Institute for Data Science UC Berkeley Lawrence Berkeley National Laboratory BerkeleyCA United States Biomedical Informatics Graduate Program Stanford University StanfordCA United States

Reproducibility of computational studies is a hallmark of scientific methodology. It enables researchers to build with confidence on the methods and findings of others, reuse and extend computational pipelines, and thereby drive scientific progress. Since many experimental studies rely on computational analyses, biologists need guidance on how to set up and document reproducible data analyses or simulations. In this paper, we address several questions about reproducibility. For example, what are the technical and non-technical barriers to reproducible computational studies? What opportunities and challenges do computational notebooks offer to overcome some of these barriers? What tools are available and how can they be used effectively? We have developed a set of rules to serve as a guide to scientists with a specific focus on computational notebook systems, such as Jupyter Notebooks, which have become a tool of choice for many applications. Notebooks combine detailed workflows with narrative text and visualization of results. Combined with software repositories and open source licensing, notebooks are powerful tools for transparent, collaborative, reproducible, and reusable data analyses. Copyright © 2018, The Authors. All rights reserved.

关键词： Digital storage

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Stability of Inverse Transport Equation in Diffusion Scaling And Fokker-Planck Limit

arXiv

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arXiv 2017年

作者： Chen, Ke LI, Qin Wang, Li Mathematics Department University of Wisconsin-Madison 480 Lincoln Dr. MadisonWI53705 United States Mathematics Department and Wisconsin Institute of Discovery University of Wisconsin-Madison 480 Lincoln Dr. MadisonWI53705 United States Department of Mathematics Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo 244 Mathematics Building BuffaloNY14206 United States

We consider the inverse problem of reconstructing the scattering and absorption coefficients using boundary measurements for a time dependent radiative transfer equation (RTE). As the measurement is mostly polluted by errors, both experimental and computational, an important question is to quantify how the error is amplified in the process of reconstruction. In the forward setting, the solution to the RTE behaves differently in different regimes, and the stability of the inverse problem vary accordingly. In particular, we consider two scalings in this paper. The first one concerns with a diffusive scaling whose macroscopic limit is a diffusion equation. In this case, we showed, following the similar approach as in [Chen, Li and Wang, arXiv:1703.00097], that the stability degrades when the limit is taken. The second one considers a highly forward peaked scattering, wherein the scattering operator is approximated by a Fokker-Planck operator as a limit. In this case, we showed that a fully recover of the scattering coefficient is less possible in the limit, whereas obtaining a rescaled version of the scattering coefficient becomes more practice friendly. Copyright © 2017, The Authors. All rights reserved.

关键词： Inverse problems

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Critical mass effect in evolutionary games triggered by zealots

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Physical Review Research 2020年第2期2卷 023305-023305页

作者： Alessio Cardillo Naoki Masuda Department of Engineering Mathematics University of Bristol Bristol BS8 1UB United Kingdom Department of Computer Science and Mathematics University Rovira i Virgili E-43007 Tarragona Spain GOTHAM Lab – Institute for Biocomputation and Physics of Complex Systems (BIFI) University of Zaragoza E-50018 Zaragoza Spain Department of Mathematics State University of New York at Buffalo Buffalo New York 14260-2900 USA Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo Buffalo New York 14260-5030 USA

Tiny perturbations may trigger large responses in systems near criticality, shifting them across equilibria. Committed minorities are suggested to be responsible for the emergence of collective behaviors in many physical, social, and biological systems. Using evolutionary game theory, we address the question whether a finite fraction of zealots can drive the system to large-scale coordination. We find that a tipping point exists in coordination games, whereas the same phenomenon depends on the selection pressure, update rule, and network structure in other types of games. Our study paves the way to understand social systems driven by the individuals' benefit in the presence of zealots, such as human vaccination behavior or cooperative transports in animal groups.

关键词： Patterns in complex systems Social systems

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High-Throughput computational Studies in Catalysis and Materials Research, and their Impact on Rational Design

arXiv

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arXiv 2019年

作者： Afzal, Mohammad Atif Faiz Hachmann, Johannes Schrödinger Inc. PortlandOR97204 United States 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 The State University of New York BuffaloNY14260 United States New York State Center of Excellence in Materials Informatics BuffaloNY14203 United States

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SI-spreading-based network embedding in static and temporal networks

arXiv

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arXiv 2020年

作者： Zhan, Xiu-Xiu Li, Ziyu Masuda, Naoki Holme, Petter Wang, Huijuan Faculty of Electrical Engineering Mathematics and Computer Science Delft University of Technology Mekelweg 4 Delft2628 CD Netherlands Department of Mathematics University at Buffalo State University of New York Buffalo New YorkNY14260-2900 United States Computational and Data-Enabled Science and Engineering Program University at Buffalo State University of New York Buffalo New YorkNY14260-2900 United States Institute of Innovative Research Tokyo Institute of Technology Yokohama226-8503 Japan

Link prediction can be used to extract missing information, identify spurious interactions as well as forecast network evolution. Network embedding is a methodology to assign coordinates to nodes in a low-dimensional vector space. By embedding nodes into vectors, the link prediction problem can be converted into a similarity comparison task. Nodes with similar embedding vectors are more likely to be connected. Classic network embedding algorithms are random-walk-based. They sample trajectory paths via random walks and generate node pairs from the trajectory paths. The node pair set is further used as the input for a Skip-Gram model, a representative language model that embeds nodes (which are regarded as words) into vectors. In the present study, we propose to replace random walk processes by a spreading process, namely the susceptible-infected (SI) model, to sample paths. Specifically, we propose two SI-spreading-based algorithms, SINE and TSINE, to embed static and temporal networks, respectively. The performance of our algorithms is evaluated by the missing link prediction task in comparison with state-of-the-art static and temporal network embedding algorithms. Results show that SINE and TSINE outperform the baselines across all six empirical datasets. We further find that the performance of SINE is mostly better than TSINE, suggesting that temporal information does not necessarily improve the embedding for missing link prediction. Moreover, we study the effect of the sampling size, quantified as the total length of the trajectory paths, on the performance of the embedding algorithms. The better performance of SINE and TSINE requires a smaller sampling size in comparison with the baseline algorithms. Hence, SI-spreading-based embedding tends to be more applicable to large-scale networks. Copyright © 2020, The Authors. All rights reserved.

关键词： Network embeddings

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Position: Bayesian Deep Learning is Needed in the Age of Large-Scale AI 41

Position: Bayesian Deep Learning is Needed in the Age of Lar...

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41st International Conference on Machine Learning, ICML 2024

作者： Papamarkou, Theodore Skoularidou, Maria Palla, Konstantina Aitchison, Laurence Arbel, Julyan Dunson, David Filippone, Maurizio Fortuin, Vincent Hennig, Philipp Hernández-Lobato, José Miguel Hubin, Aliaksandr Immer, Alexander Karaletsos, Theofanis Khan, Mohammad Emtiyaz Kristiadi, Agustinus Li, Yingzhen Mandt, Stephan Nemeth, Christopher Osborne, Michael A. Rudner, Tim G.J. Rügamer, David Teh, Yee Whye Welling, Max Wilson, Andrew Gordon Zhang, Ruqi Department of Mathematics The University of Manchester Manchester United Kingdom Eric and Wendy Schmidt Center Broad Institute of MIT and Harvard Cambridge United States Spotify London United Kingdom Computational Neuroscience Unit University of Bristol Bristol United Kingdom Centre Inria de l'Université Grenoble Alpes Grenoble France Department of Statistical Science Duke University United States Statistics Program KAUST Saudi Arabia Helmholtz AI Munich Germany Department of Computer Science Technical University of Munich Munich Germany Munich Center for Machine Learning Munich Germany Tübingen AI Center University of Tübingen Tübingen Germany Department of Engineering University of Cambridge Cambridge United Kingdom Department of Mathematics University of Oslo Oslo Norway Bioinformatics and Applied Statistics Norwegian University of Life Sciences Ås Norway Department of Computer Science ETH Zurich Switzerland Chan Zuckerberg Initiative CA United States Center for Advanced Intelligence Project RIKEN Tokyo Japan Vector Institute Toronto Canada Department of Computing Imperial College London London United Kingdom Department of Computer Science UC Irvine Irvine United States Department of Mathematics and Statistics Lancaster University Lancaster United Kingdom Department of Engineering Science University of Oxford Oxford United Kingdom Center for Data Science New York University New York United States Department of Statistics LMU Munich Munich Germany DeepMind London United Kingdom Department of Statistics University of Oxford Oxford United Kingdom Informatics Institute University of Amsterdam Amsterdam Netherlands Courant Institute of Mathematical Sciences Center for Data Science Computer Science Department New York University New York United States Department of Computer Science Purdue University West Lafayette United States

In the current landscape of deep learning research, there is a predominant emphasis on achieving high predictive accuracy in supervised tasks involving large image and language datasets. However, a broader perspective reveals a multitude of overlooked metrics, tasks, and data types, such as uncertainty, active and continual learning, and scientific data, that demand attention. Bayesian deep learning (BDL) constitutes a promising avenue, offering advantages across these diverse settings. This paper posits that BDL can elevate the capabilities of deep learning. It revisits the strengths of BDL, acknowledges existing challenges, and highlights some exciting research avenues aimed at addressing these obstacles. Looking ahead, the discussion focuses on possible ways to combine large-scale foundation models with BDL to unlock their full potential. Copyright 2024 by the author(s)

关键词： Contrastive Learning

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How Does ChatGPT Perform on the United States Medical Licensing Examination? The Implications of Large Language Models for Medical Education and Knowledge Assessment

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JMIR Medical Education 2023年 9卷 e45312页

作者： Gilson, Aidan Safranek, Conrad W. Huang, Thomas Socrates, Vimig Chi, Ling Taylor, Richard Andrew Chartash, David Section for Biomedical Informatics and Data Science Yale University School of Medicine New Haven CT United States Department of Emergency Medicine Yale University School of Medicine New Haven CT United States Program of Computational Biology and Bioinformatics Yale University New Haven CT United States School of Medicine University College Dublin National University of Ireland Dublin Ireland

Background: Chat Generative Pre-trained Transformer (ChatGPT) is a 175-billion-parameter natural language processing model that can generate conversation-style responses to user input. Objective: This study aimed to evaluate the performance of ChatGPT on questions within the scope of the United States Medical Licensing Examination Step 1 and Step 2 exams, as well as to analyze responses for user interpretability. Methods: We used 2 sets of multiple-choice questions to evaluate ChatGPT’s performance, each with questions pertaining to Step 1 and Step 2. The first set was derived from AMBOSS, a commonly used question bank for medical students, which also provides statistics on question difficulty and the performance on an exam relative to the user base. The second set was the National Board of Medical Examiners (NBME) free 120 questions. ChatGPT’s performance was compared to 2 other large language models, GPT-3 and InstructGPT. The text output of each ChatGPT response was evaluated across 3 qualitative metrics: logical justification of the answer selected, presence of information internal to the question, and presence of information external to the question. Results: Of the 4 data sets, AMBOSS-Step1, AMBOSS-Step2, NBME-Free-Step1, and NBME-Free-Step2, ChatGPT achieved accuracies of 44% (44/100), 42% (42/100), 64.4% (56/87), and 57.8% (59/102), respectively. ChatGPT outperformed InstructGPT by 8.15% on average across all data sets, and GPT-3 performed similarly to random chance. The model demonstrated a significant decrease in performance as question difficulty increased (P=.01) within the AMBOSS-Step1 data set. We found that logical justification for ChatGPT’s answer selection was present in 100% of outputs of the NBME data sets. Internal information to the question was present in 96.8% (183/189) of all questions. The presence of information external to the question was 44.5% and 27% lower for incorrect answers relative to correct answers on the NBME-Free-Step1 (P<.001

关键词： artificial intelligence chatbot ChatGPT conversational agent education technology generative pre-trained transformer GPT machine learning medical education MedQA natural language processing NLP

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Improved Prediction Of Ligand-Protein Binding Affinities By Meta-Modeling

arXiv

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arXiv 2023年

作者： Lee, Ho-Joon Emani, Prashant S. Gerstein, Mark B. Dept. of Genetics and Yale University New HavenCT06510 United States Yale Center for Genome Analysis Yale University New HavenCT06510 United States Dept. of Molecular Biophysics & Biochemistry Yale University New HavenCT06520 United States Program in Computational Biology & Bioinformatics Yale University New HavenCT06520 United States Dept. of Computer Science Yale University New HavenCT06520 United States Dept. of Statistics & Data Science Yale University New HavenCT06520 United States Dept. of Biomedical Informatics & Data Science Yale University New HavenCT06520 United States

The accurate screening of candidate drug ligands against target proteins through computational approaches is of prime interest to drug development efforts. Such virtual screening depends in part on methods to predict the binding affinity between ligands and proteins. Many computational models for binding affinity prediction have been developed, but with varying results across targets. Given that ensembling or meta-modeling approaches have shown great promise in reducing model-specific biases, we develop a framework to integrate published force-field-based empirical docking and sequence-based deep learning models. In building this framework, we evaluate many combinations of individual base models, training databases, and several meta-modeling approaches. We show that many of our meta-models significantly improve affinity predictions over base models. Our best meta-models achieve comparable performance to state-of-the-art deep learning tools exclusively based on 3D structures, while allowing for improved database scalability and flexibility through the explicit inclusion of features such as physicochemical properties or molecular descriptors. We further demonstrate improved generalization capability by our models using a large-scale benchmark of affinity prediction as well as a virtual screening application benchmark. Overall, we demonstrate that diverse modeling approaches can be ensembled together to gain meaningful improvement in binding affinity prediction. © 2023, CC BY-NC-SA.

关键词： Prediction models

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Correction: Unbiased and multilevel methods for a class of diffusions partially observed via marked point processes

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Statistics and Computing 2024年第6期34卷 1-1页

作者： Alvarez, Miguel Jasra, Ajay Ruzayqat, Hamza Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia School of Data Science The Chinese University of Hong Kong Shenzhen China

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Correction: How Does ChatGPT Perform on the United States Medical Licensing Examination (USMLE)? The Implications of Large Language Models for Medical Education and Knowledge Assessment

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JMIR Medical Education 2024年 10卷 e57594页

In “How Does ChatGPT Perform on the United States Medical Licensing Examination (USMLE)? The Implications of Large Language Models for Medical Education and Knowledge” (MIR Med Educ 2023;9:e45312) three additions were made to enhance discoverability. The title originally appeared as: How Does ChatGPT Perform on the United States Medical Licensing Examination? The Implications of Large Language Models for Medical Education and Knowledge Assessment And has been changed to: How Does ChatGPT Perform on the United States Medical Licensing Examination (USMLE)? The Implications of Large Language Models for Medical Education and Knowledge In the “Objective” section of the Abstract, the following sentence: This study aimed to evaluate the performance of ChatGPT on questions within the scope of the United States Medical Licensing Examination Step 1 and Step 2 exams, as well as to analyze responses for user interpretability. Has been changed to read as: This study aimed to evaluate the performance of ChatGPT on questions within the scope of the United States Medical Licensing Examination (USMLE) Step 1 and Step 2 exams, as well as to analyze responses for user interpretability. Finally, the abbreviation “USMLE” has been added to the Keywords section. The correction will appear in the online version of the paper on the JMIR Publications website on February 27, 2024 together with the publication of this correction notice. Because this was made after submission to PubMed, PubMed Central, and other full-text repositories, the corrected article has also been resubmitted to those repositories. © 2024 JMIR Publications Inc.. All rights reserved.

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