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Traffic4cast at NeurIPS 2022 – Predict Dynamics along Graph Edges from Sparse Node data: Whole City Traffic and ETA from Stationary Vehicle Detectors

arXiv

引用

arXiv 2023年

作者： Neun, Moritz Eichenberger, Christian Martin, Henry Spanring, Markus Siripurapu, Rahul Springer, Daniel Deng, Leyan Wu, Chenwang Lian, Defu Zhou, Min Lumiste, Martin Ilie, Andrei Wu, Xinhua Lyu, Cheng Lu, Qing-Long Mahajan, Vishal Lu, Yichao Li, Jiezhang Li, Junjun Gong, Yue-Jiao Grötschla, Florian Mathys, Joël Wei, Ye Haitao, He Fang, Hui Malm, Kevin Tang, Fei Kopp, Michael Kreil, David Hochreiter, Sepp Vienna Austria Institute of Cartography and Geoinformation ETH Zurich Switzerland School of Data Science University of Science and Technology of China China Huawei Noah’s Ark Lab Bolt Technology Tallinn Estonia University of Bucharest Bucharest Romania Department of Civil and Environmental Engineering Northeastern University BostonMA United States Transportation Systems Engineering Technical University of Munich Germany Layer 6 AI Toronto Canada School of Coumpute Science and Engineering South China University of Technology Guangzhou China ETH Zurich Switzerland Department of Computer Science Loughborough University Loughborough United Kingdom School of Architecture Building and Civil Engineering Loughborough University Loughborough United Kingdom HERE Technologies ChicagoIL United States Kaiko Zurich Switzerland Machine Learning Institute Johannes Kepler University Linz Austria

The global trends of urbanization and increased personal mobility force us to rethink the way we live and use urban space. The Traffic4cast competition series tackles this problem in a data-driven way, advancing the latest methods in machine learning for modeling complex spatial systems over time. In this edition, our dynamic road graph data combine information from road maps, 1012 probe data points, and stationary vehicle detectors in three cities over the span of two years. While stationary vehicle detectors are the most accurate way to capture traffic volume, they are only available in few locations. Traffic4cast 2022 explores models that have the ability to generalize loosely related temporal vertex data on just a few nodes to predict dynamic future traffic states on the edges of the entire road graph. In the core challenge, participants are invited to predict the likelihoods of three congestion classes derived from the speed levels in the GPS data for the entire road graph in three cities 15 min into the future. We only provide vehicle count data from spatially sparse stationary vehicle detectors in these three cities as model input for this task. The data are aggregated in 15 min time bins for one hour prior to the prediction time. For the extended challenge, participants are tasked to predict the average travel times on super-segments 15 min into the future – super-segments are longer sequences of road segments in the graph. The competition results provide an important advance in the prediction of complex city-wide traffic states just from publicly available sparse vehicle data and without the need for large amounts of real-time floating vehicle data. © 2023, CC BY-NC-SA.

关键词： Travel time

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From quantum alchemy to Hammett's equation: Covalent bonding from atomic energy partitioning

arXiv

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arXiv 2022年

作者： Sahre, Michael J. von Rudorff, Guido Falk von Lilienfeld, O. Anatole University of Vienna Faculty of Physics Kolingasse 14-16 Vienna1090 Austria Währinger Str. 42 Vienna1090 Austria University Kassel Department of Chemistry Heinrich-Plett-Str.40 Kassel34132 Germany Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Departments of Chemistry Materials Science and Engineering and Physics University of Toronto St. George Campus TorontoON Canada Machine Learning Group Technische Universität Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany

We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, [EAB ≈ a − bZAZB + c(ZA7/3 + ZB7/3)]. The functional form of our expression models an alchemical atomic energy decomposition between participating atoms A and B. After calibration, reasonably accurate bond energy estimates are obtained for hydrogen-saturated diatomics composed of p-block elements coming from the same row 2 ≤ n ≤ 4 in the periodic table. Corresponding changes in bond energies due to substitution of atom B by C can be obtained via simple formulas. While being of different functional form and origin, our model is as simple and accurate as Pauling’s well-known electronegativity model. Analysis indicates that the model’s response in covalent bonding to variation in nuclear charge is near-linear—which is consistent with Hammett’s equation. © 2022, CC BY.

关键词： Atoms

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Fast emulation of two-point angular statistics for photometric galaxy surveys

arXiv

引用

arXiv 2022年

作者： Bonici, Marco Biggio, Luca Carbone, Carmelita Guzzo, Luigi INAF-IASF Milano Via Alfonso Corti 12 MilanoI-20133 Italy Data Analytics Lab Institute of Machine Learning Department of Computer Science ETH Zürich Switzerland Dipartimento di Fisica Aldo Pontremoli Università Degli Studi di Milano INFN Sez. di Milano Via Celoria 16 MilanoI-20133 Italy INAF Osservatorio Astronomico di Brera Milano Italy

We develop a set of machine-learning based cosmological emulators, to obtain fast model predictions for the C() an-gular power spectrum coefficients characterising tomographic observations of galaxy clustering and weak gravitational lensing from multi-band photometric surveys (and their cross-correlation). A set of neural networks are trained to map cosmological parameters into the coefficients, achieving a speed-up O(103) in computing the required statistics for a given set of cosmological parameters, with respect to standard Boltzmann solvers, with an accuracy better than 0.175% ( Copyright © 2022, The Authors. All rights reserved.

关键词： Surveys

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VAE-GAN based zero-shot outlier detection 4

VAE-GAN based zero-shot outlier detection

引用

4th International Symposium on Computer science and Intelligent Control, ISCSIC 2020

作者： Ibrahim, Bekkouch Imad Nicolae, Dragos Constantin Khan, Adil Ali, Syed Imran Khattak, Asad Machine Learning and Knowledge Representation Lab Institute of Data Science and AI Innopolis Tatarstan Russia Institutul de Cercetari Pentru Inteligenta Artificiala Mihai Draganescu Romania Department of Computer Engineering Kyung Hee University Yongin-si Korea Republic of College of Technological Innovations Zayed University Abu Dhabi United Arab Emirates

ISBN: (纸本)9781450388894

Outlier detection is one of the main fields in machine learning and it has been growing rapidly due to its wide range of applications. In the last few years, deep learning-based methods have outperformed machine learning and handcrafted outlier detection techniques, and our method is no different. We present a new twist to generative models which leverages variational autoencoders as a source for uniform distributions which can be used to separate the inliers from the outliers. Both the generative and adversarial parts of the model are used to obtain three main losses (Reconstruction loss, KL-divergence, Discriminative loss) which in return are wrapped with a one-class SVM which is used to make the predictions. We evaluated our method against several datasets both for images and tabular data and it has shown great results for the zero-shot outlier detection problem and was able to easily generalize it for supervised outlier detection tasks on which the performance has increased. For comparison, we evaluated our method against several of the common outlier detection techniques such as DBSCAN-based outlier detection, GMM, K-means and one class SVM directly, and we have outperformed all of them on all datasets. © 2020 ACM.

关键词： Anomaly detection

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Automated Diagnosis of Cardiovascular Diseases from Cardiac Magnetic Resonance Imaging Using Deep learning Models: A Review

arXiv

引用

arXiv 2022年

作者： Jafari, Mahboobeh Shoeibi, Afshin Khodatars, Marjane Ghassemi, Navid Moridian, Parisa Delfan, Niloufar Alizadehsani, Roohallah Khosravi, Abbas Ling, Sai Ho Zhang, Yu-Dong Wang, Shui-Hua Gorriz, Juan M. Rokny, Hamid Alinejad Acharya, U. Rajendra Internship in BioMedical Machine Learning Lab The Graduate School of Biomedical Engineering UNSW Sydney SydneyNSW2052 Australia Data Science and Computational Intelligence Institute University of Granada Spain Department of Medical Engineering Mashhad Branch Islamic Azad University Mashhad Iran Faculty of Computer Engineering Dept. of Artificial Intelligence Engineering K. N. Toosi University of Technology Tehran Iran Deakin University VIC3217 Australia Australia School of Computing and Mathematical Sciences University of Leicester Leicester United Kingdom Department of Psychiatry University of Cambridge United Kingdom BioMedical Machine Learning Lab The Graduate School of Biomedical Engineering UNSW Sydney SydneyNSW2052 Australia UNSW Data Science Hub The University of New South Wales SydneyNSW2052 Australia Research Centre Macquarie University Sydney2109 Australia Ngee Ann Polytechnic Singapore599489 Singapore Dept. of Biomedical Informatics and Medical Engineering Asia University Taichung Taiwan Dept. of Biomedical Engineering School of Science and Technology Singapore University of Social Sciences Singapore

In recent years, cardiovascular diseases (CVDs) have become one of the leading causes of mortality globally. CVDs appear with minor symptoms and progressively get worse. The majority of people experience symptoms such as exhaustion, shortness of breath, ankle swelling, fluid retention, and other symptoms when starting CVD. Coronary artery disease (CAD), arrhythmia, cardiomyopathy, congenital heart defect (CHD), mitral regurgitation, and angina are the most common CVDs. Clinical methods such as blood tests, electrocardiography (ECG) signals, and medical imaging are the most effective methods used for the detection of CVDs. Among the diagnostic methods, cardiac magnetic resonance imaging (CMR) is increasingly used to diagnose, monitor the disease, plan treatment and predict CVDs. Coupled with all the advantages of CMR data, CVDs diagnosis is challenging for physicians due to many slices of data, low contrast, etc. To address these issues, deep learning (DL) techniques have been employed to the diagnosis of CVDs using CMR data, and much research is currently being conducted in this field. This review provides an overview of the studies performed in CVDs detection using CMR images and DL techniques. The introduction section examined CVDs types, diagnostic methods, and the most important medical imaging techniques. In the following, investigations to detect CVDs using CMR images and the most significant DL methods are presented. Another section discussed the challenges in diagnosing CVDs from CMR data. Next, the discussion section discusses the results of this review, and future work in CVDs diagnosis from CMR images and DL techniques are outlined. The most important findings of this study are presented in the conclusion section. © 2022, CC BY-NC-ND.

关键词： Electrocardiography

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Encrypted machine learning of molecular quantum properties

arXiv

引用

arXiv 2022年

作者： Weinreich, Jan von Rudorff, Guido Falk von Lilienfeld, O. Anatole University of Vienna Faculty of Physics Kolingasse 14-16 WienAT-1090 Austria University of Vienna Vienna Doctoral School in Physics Boltzmanngasse 5 Vienna1090 Austria University Kassel Department of Chemistry Heinrich-Plett-Str.40 Kassel34132 Germany Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Departments of Chemistry Materials Science and Engineering and Physics University of Toronto St. George Campus TorontoON Canada Machine Learning Group Technische Universität Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany

Large machine learning models with improved predictions have become widely available in the chemical sciences. Unfortunately, these models do not protect the privacy necessary within commercial settings, prohibiting the use of potentially extremely valuable data by others. Encrypting the prediction process can solve this problem by double-blind model evaluation and prohibits the extraction of training or query data. Unfortunately, contemporary ML models based on fully homomorphic encryption or federated learning are either too expensive for practical use or have to trade higher speed for weaker security. We have implemented secure and computationally feasible encrypted machine learning models using oblivious transfer enabling and secure predictions of molecular quantum properties across chemical compound space. However, we find that encrypted predictions using kernel ridge regression models are a million times more expensive than without encryption. This demonstrates a dire need for a compact machine learning model architecture, including molecular representation and kernel matrix size, that minimizes model evaluation costs. © 2022, CC BY.

关键词： Forecasting

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Anomaly detection in dynamic graphs via transformer

arXiv

引用

arXiv 2021年

作者： Liu, Yixin Pan, Shirui Wang, Yu Guang Xiong, Fei Wang, Liang Chen, Qingfeng Lee, Vincent C.S. the Department of Data Science and AI Faculty of IT Monash University ClaytonVIC3800 Australia Shanghai Jiao Tong University Institute of Natural Sciences School of Mathematical Sciences the Max Planck Institute for Mathematics in Sciences Mathematics Machine Learning group Key Laboratory of Communication and Information Systems Beijing Municipal Commission of Education Beijing Jiaotong University Beijing100044 China School of Computer Science Northwestern Polytechnical University Xi’an10072 China School of Computer Electronic and Information Guangxi University Nanning530004 China

Detecting anomalies for dynamic graphs has drawn increasing attention due to their wide applications in social networks, e-commerce, and cybersecurity. Recent deep learning-based approaches have shown promising results over shallow methods. However, they fail to address two core challenges of anomaly detection in dynamic graphs: the lack of informative encoding for unattributed nodes and the difficulty of learning discriminate knowledge from coupled spatial-temporal dynamic graphs. To overcome these challenges, in this paper, we present a novel Transformer-based Anomaly Detection framework for DYnamic graphs (TADDY). Our framework constructs a comprehensive node encoding strategy to better represent each node’s structural and temporal roles in an evolving graphs stream. Meanwhile, TADDY captures informative representation from dynamic graphs with coupled spatial-temporal patterns via a dynamic graph transformer model. The extensive experimental results demonstrate that our proposed TADDY framework outperforms the state-of-the-art methods by a large margin on six real-world datasets. © 2021, CC BY.

关键词： Anomaly detection

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Risk-based decision making: estimands for sequential prediction under interventions

arXiv

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arXiv 2023年

作者： Luijken, Kim Morzywolek, Pawel van Amsterdam, Wouter Cinà, Giovanni Hoogland, Jeroen Keogh, Ruth Krijthe, Jesse Magliacane, Sara van Ommen, Thijs Peek, Niels Putter, Hein van Smeden, Maarten Sperrin, Matthew Wang, Junfeng Weir, Daniala Didelez, Vanessa van Geloven, Nan Department of Epidemiology Julius Center for Health Sciences and Primary Care University Medical Center Utrecht Utrecht Netherlands Department of Applied Mathematics Computer Science and Statistics Ghent University Ghent Belgium Department of Statistics University of Washington Seattle United States Department of Medical Informatics Amsterdam University Medical Centers Amsterdam Netherlands Institute for Logic Language and Computation University of Amsterdam Amsterdam Netherlands Pacmed Amsterdam Netherlands Department of Epidemiology and Data Science Amsterdam University Medical Centers Amsterdam Netherlands Department of Medical Statistics London School of Hygiene & Tropical Medicine Keppel Street London United Kingdom Pattern Recognition and Bio-Informatics Group EEMCS Delft University of Technology Delft Netherlands Amsterdam Machine Learning Lab University of Amsterdam Amsterdam Netherlands Department of Information and Computing Sciences Utrecht University Utrecht Netherlands Division of Informatics Imaging and Data Science Faculty of Biology Medicine and Health University of Manchester Manchester Academic Health Science Centre Manchester United Kingdom Department of Biomedical Data Sciences Leiden University Medical Center Leiden Netherlands Division of Pharmacoepidemiology and Clinical Pharmacology Department of Pharmaceutical Sciences Utrecht University Utrecht Netherlands Department of Biometry and Data Management Leibniz Institute for Prevention Research Epidemiology - BIPS Bremen Germany Faculty of Mathematics/Computer Science University of Bremen Bremen Germany

Prediction models are used amongst others to inform medical decisions on interventions. Typically, individuals with high risks of adverse outcomes are advised to undergo an intervention while those at low risk are advised to refrain from it. Standard prediction models do not always provide risks that are relevant to inform such decisions: e.g., an individual may be estimated to be at low risk because similar individuals in the past received an intervention which lowered their risk. Therefore, prediction models supporting decisions should target risks belonging to defined intervention strategies. Previous works on prediction under interventions assumed that the prediction model was used only at one time point to make an intervention decision. In clinical practice, intervention decisions are rarely made only once: they might be repeated, deferred and re-evaluated. This requires estimated risks under interventions that can be reconsidered at several potential decision moments. In the current work, we highlight key considerations for formulating estimands in sequential prediction under interventions that can inform such intervention decisions. We illustrate these considerations by giving examples of estimands for a case study about choosing between vaginal delivery and cesarean section for women giving birth. Our formalization of prediction tasks in a sequential, causal, and estimand context provides guidance for future studies to ensure that the right question is answered and appropriate causal estimation approaches are chosen to develop sequential prediction models that can inform intervention decisions. © 2023, CC BY.

关键词： Forecasting

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Antisymmetry rules of response properties in certain chemical spaces

arXiv

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arXiv 2025年

作者： Shiraogawa, Takafumi Krug, Simon León Ehara, Masahiro von Lilienfeld, O. Anatole Institute for Molecular Science National Institutes of Natural Sciences 38 Nishigonaka Myodaiji Okazaki444-8585 Japan Research Center for Computational Science National Institutes of Natural Sciences 38 Nishigonaka Myodaiji Okazaki444-8585 Japan The Graduate University for Advanced Studies 38 Nishigonaka Myodaiji Okazaki444-8585 Japan Machine Learning Group Technische Universität Berlin Berlin10587 Germany Chemical Physics Theory Group Department of Chemistry University of Toronto St. George Campus TorontoM5S3H6 Ontario Canada Department of Materials Science and Engineering University of Toronto St. George Campus TorontoM5S 3E4 Ontario Canada Vector Institute for Artificial Intelligence TorontoM5S 1M1 Ontario Canada Berlin Institute for the Foundations of Learning and Data Berlin10587 Germany Department of Physics University of Toronto St. George Campus TorontoM5S 1A7 Ontario Canada Acceleration Consortium University of Toronto TorontoM5R 0A3 Ontario Canada

Understanding chemical compound space (CCS), a set of molecules and materials, is crucial for the rational discovery of molecules and materials. Concepts of symmetry have recently been introduced into CCS to account for near degeneracies and differences in electronic energies between iso-electronic materials. In this work, we present approximate relationships of response properties based on a first-principles view of CCS. They have been derived from perturbation theory and antisymmetry considerations involving nuclear charges. These rules allow approximate predictions of relative response properties of pairs of distinct compounds with opposite nuclear charge variations from a highly symmetric reference material, without the need for experiments or quantum chemical calculations of each compound. We numerically and statistically verified these rules for electric and magnetic response properties (electric dipole moment, polarizabilities, hyperpolarizabilities, and magnetizabilities) among charge-neutral and iso-electronic BN-doped polycyclic aromatic hydrocarbon derivatives of naphthalene, anthracene, and pyrene. Our analysis indicates that, despite their simplicity, antisymmetry rule-based predictions are remarkably accurate, enabling dimensionality reduction of CCS. Response properties in alchemical perturbation density functional theory were investigated to clarify the origin of this predictive power. © 2025, CC BY.

关键词： Naphthalene

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Wilson lines with endpoints in 3d CFT

arXiv

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arXiv 2025年

作者： Iqbal, Nabil Neogi, Navonil Centre for Particle Theory Department of Mathematical Sciences Durham University South Road DurhamDH1 3LE United Kingdom Amsterdam Machine Learning Lab University of Amsterdam Science Park 900 Amsterdam1098 XH Netherlands Institute for Theoretical Physics University of Amsterdam Science Park 904 Amsterdam1098 XH Netherlands

In Abelian gauge theories with dynamical matter, Wilson lines can end on the insertions of charged fields. We study the endpoints of Wilson lines in large N bosonic QED3. at its critical point. We first study the stability of an infinite Wilson line in the CPN−1 model by computing the appropriate functional determinant at large N. We also compute the conformal dimension of the lowest-dimension endpoint of the line to first order in N−1. Along the way we calculate the field-strength tensor Fµν in the presence of the line with endpoint and discuss a state-operator correspondence for the endpoints, as well as the existence of an OPE that allows two open-ended Wilson lines to be glued together into a single line. © 2025, CC BY.

关键词： Stresses

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