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arXiv 2020年

作者： Susman, Lee Mastrogiuseppe, Francesca Brenner, Naama Barak, Omri Interdisciplinary Program in Applied Mathematics Technion Israel Institute of Technology Haifa32000 Israel Network Biology Research Laboratories Technion Israel Institute of Technology Haifa32000 Israel Gatsby Computational Neuroscience Unit University College London London United Kingdom Dept. of Chemical Engineering Technion Israel Institute of Technology Haifa32000 Israel Rappaport Faculty of Medicine Technion Israel Institute of Technology Haifa32000 Israel

A fundamental feature of complex biological systems is the ability to form feedback interactions with their environment. A prominent model for studying such interactions is reservoir computing, where learning acts on low-dimensional bottlenecks. Despite the simplicity of this learning scheme, the factors contributing to or hindering the success of training in reservoir networks are in general not well understood. In this work, we study non-linear feedback networks trained to generate a sinusoidal signal, and analyze how learning performance is shaped by the interplay between internal network dynamics and target properties. By performing exact mathematical analysis of linearized networks, we predict that learning performance is maximized when the target is characterized by an optimal, intermediate frequency which monotonically decreases with the strength of the internal reservoir connectivity. At the optimal frequency, the reservoir representation of the target signal is high-dimensional, de-synchronized, and thus maximally robust to noise. We show that our predictions successfully capture the qualitative behaviour of performance in non-linear networks. Moreover, we find that the relationship between internal representations and performance can be further exploited in trained non-linear networks to explain behaviours which do not have a linear counterpart. Our results indicate that a major determinant of learning success is the quality of the internal representation of the target, which in turn is shaped by an interplay between parameters controlling the internal network and those defining the task. © 2020, CC BY.

关键词： Quality control

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Mahakala: a Python-based Modular Ray-tracing and Radiative Transfer Algorithm for Curved Space-times

arXiv

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arXiv 2023年

作者： Sharma, Aniket Medeiros, Lia Chan, Chi-Kwan Halevi, Goni Mullen, Patrick D. Stone, James M. Wong, George N. Indian Institute of Science Education and Research Mohali Sector 81 SAS Nagar PO Manauli Punjab Mohali140306 India School of Natural Sciences Institute for Advanced Study 1 Einstein Drive PrincetonNJ08540 United States Steward Observatory Department of Astronomy University of Arizona 933 N. Cherry Ave. TucsonAZ85721 United States Data Science Institute University of Arizona 1230 N. Cherry Ave. TucsonAZ85721 United States Program in Applied Mathematics University of Arizona 617 N. Santa Rita TucsonAZ85721 United States Department of Astrophysical Sciences Princeton University 4 Ivy Lane PrincetonNJ08544 United States CCS-2 Los Alamos National Laboratory Los AlamosNM United States Center for Theoretical Astrophysics Los Alamos National Laboratory Los AlamosNM United States Princeton Gravity Initiative Princeton University PrincetonNJ08544 United States

We introduce Mahakala, a Python-based, modular, radiative ray-tracing code for curved space-times. We employ Google’s JAX framework for accelerated automatic differentiation, which can efficiently compute Christoffel symbols directly from the metric, allowing the user to easily and quickly simulate photon trajectories through non-Kerr metrics. JAX also enables Mahakala to run in parallel on both CPUs and GPUs and achieve speeds comparable to C-based codes. Mahakala natively uses the Cartesian Kerr-Schild coordinate system, which avoids numerical issues caused by the "pole" of spherical coordinates. We demonstrate Mahakala’s capabilities by simulating the 1.3 mm wavelength images (the wavelength of Event Horizon Telescope observations) of general relativistic magnetohydrodynamic simulations of low-accretion rate supermassive black holes. The modular nature of Mahakala allows us to easily quantify the relative contribution of different regions of the flow to image features. We show that most of the emission seen in 1.3 mm images originates close to the black hole. We also quantify the relative contribution of the disk, forward jet, and counter jet to 1.3 mm images. Copyright © 2023, The Authors. All rights reserved.

关键词： Python

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25th Annual computational Neuroscience Meeting CNS-2016, Seogwipo City, South Korea, July 2-7, 2016 Abstracts

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BMC NEUROSCIENCE 2016年第1期17卷 1-112页

作者： [Anonymous] Computational Neurobiology Laboratory The Salk Institute for Biological Studies San Diego USA UNIC CNRS Gif sur Yvette France The European Institute for Theoretical Neuroscience (EITN) Paris France ATR Computational Neuroscience Laboratories Kyoto Japan Krembil Research Institute University Health Network Toronto Canada Department of Physiology University of Toronto Toronto Canada Department of Medicine (Neurology) University of Toronto Toronto Canada Department of Physics University of New Hampshire Durham USA Department of Neurophysiology Nencki Institute of Experimental Biology Warsaw Poland Department of Theory Wigner Research Centre for Physics of the Hungarian Academy of Sciences Budapest Hungary Department of Mathematical Sciences KAIST Daejoen Republic of Korea Department of Mathematics University of Houston Houston USA Department of Biochemistry & Cell Biology and Institute of Biosciences and Bioengineering Rice University Houston USA Department of Biology and Biochemistry University of Houston Houston USA Grupo de Neurocomputación Biológica Dpto. de Ingeniería Informática Escuela Politécnica Superior Universidad Autónoma de Madrid Madrid Spain Department of Biological Sciences University of Southern California Los Angeles USA Center for Neuroscience Korea Institute of Science and Technology Seoul South Korea Department of Neurology Albert Einstein College of Medicine Bronx USA Center for Neuroscience KIST Seoul South Korea Department of Neuroscience University of Science and Technology Daejon South Korea Systems Neuroscience Group QIMR Berghofer Medical Research Institute Herston Australia Department of Psychology Yonsei University Seoul South Korea Department of Psychiatry Kyung Hee University Hospital at Gangdong Seoul South Korea Department of Psychiatry Veterans Administration Boston Healthcare System and Harvard Medical School Brockton USA Department of Electrical and Electronic Engineering The University of Melbourne Parkvil

A1 Functional advantages of cell-type heterogeneity in neural circuits Tatyana O. Sharpee A2 Mesoscopic modeling of propagating waves in visual cortex Alain Destexhe A3 Dynamics and biomarkers of mental disorders Mitsuo Kawato F1 Precise recruitment of spiking output at theta frequencies requires dendritic h-channels in multi-compartment models of oriens-lacunosum/moleculare hippocampal interneurons Vladislav Sekulić, Frances K. Skinner F2 Kernel methods in reconstruction of current sources from extracellular potentials for single cells and the whole brains Daniel K. Wójcik, Chaitanya Chintaluri, Dorottya Cserpán, Zoltán Somogyvári F3 The synchronized periods depend on intracellular transcriptional repression mechanisms in circadian clocks. Jae Kyoung Kim, Zachary P. Kilpatrick, Matthew R. Bennett, Kresimir Josić O1 Assessing irregularity and coordination of spiking-bursting rhythms in central pattern generators Irene Elices, David Arroyo, Rafael Levi, Francisco B. Rodriguez, Pablo Varona O2 Regulation of top-down processing by cortically-projecting parvalbumin positive neurons in basal forebrain Eunjin Hwang, Bowon Kim, Hio-Been Han, Tae Kim, James T. McKenna, Ritchie E. Brown, Robert W. McCarley, Jee Hyun Choi O3 Modeling auditory stream segregation, build-up and bistability James Rankin, Pamela Osborn Popp, John Rinzel O4 Strong competition between tonotopic neural ensembles explains pitch-related dynamics of auditory cortex evoked fields Alejandro Tabas, André Rupp, Emili Balaguer-Ballester O5 A simple model of retinal response to multi-electrode stimulation Matias I. Maturana, David B. Grayden, Shaun L. Cloherty, Tatiana Kameneva, Michael R. Ibbotson, Hamish Meffin O6 Noise correlations in V4 area correlate with behavioral performance in visual discrimination task Veronika Koren, Timm Lochmann, Valentin Dragoi, Klaus Obermayer O7 Input-location dependent gain modulation in cerebellar nucleus neurons Maria Psarrou, Maria Schilstra, Neil Davey, Benjamin Torben-Ni

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Real-space investigation of short-range magnetic correlations in fluoride pyrochlores NaCaCo2F7 and NaSrCo2F7 with magnetic pair distribution function analysis

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Physical Review Materials 2017年第7期1卷 074412-074412页

作者： Benjamin A. Frandsen Kate A. Ross Jason W. Krizan Gøran J. Nilsen Andrew R. Wildes Robert J. Cava Robert J. Birgeneau Simon J. L. Billinge Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley California 94720 USA Department of Physics University of California Berkeley California 94720 USA Department of Physics Colorado State University Fort Collins Colorado 80523 USA Quantum Materials Program Canadian Institute for Advanced Research Toronto Ontario M5G 1Z8 Canada Department of Physics Princeton University Princeton New Jersey 08544 USA Institut Laue-Langevin CS 20156 38042 Grenoble Cédex 9 France ISIS Neutron and Muon Facility Rutherford Appleton Laboratory Didcot OX11 0QX United Kingdom Department of Materials Science and Engineering University of California Berkeley California 94720 USA Condensed Matter Physics and Materials Science Department Brookhaven National Laboratory Upton New York 11973 USA Department of Applied Physics and Applied Mathematics Columbia University New York New York 10027 USA

We present time-of-flight neutron total scattering and polarized neutron scattering measurements of the magnetically frustrated compounds NaCaCo2F7 and NaSrCo2F7, which belong to a class of recently discovered pyrochlore compounds based on transition metals and fluorine. The magnetic pair distribution function (mPDF) technique is used to analyze and model the total scattering data in real space. We find that a previously proposed model of short-range XY-like correlations with a length scale of 10–15 Å, combined with nearest-neighbor collinear antiferromagnetic correlations, accurately describes the mPDF data at low temperature, confirming the magnetic ground state in these materials. This model is further verified by the polarized neutron scattering data. From an analysis of the temperature dependence of the mPDF and polarized neutron scattering data, we find that short-range correlations persist on the nearest-neighbor length scale up to 200 K, approximately two orders of magnitude higher than the spin freezing temperatures of these compounds. These results highlight the opportunity presented by these new pyrochlore compounds to study the effects of geometric frustration at relatively high temperatures, while also advancing the mPDF technique and providing an opportunity to investigate a genuinely short-range-ordered magnetic ground state directly in real space.

关键词： Frustrated magnetism Neutron pair-distribution function analysis Neutron scattering

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Reduced modeling of porous media convection in a minimal flow unit at large Rayleigh number

arXiv

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arXiv 2018年

作者： Wen, Baole Chini, Gregory P. Department of Geological Sciences Jackson School of Geosciences University of Texas at Austin AustinTX78712 United States Institute of Computational Engineering and Sciences University of Texas at Austin AustinTX78712 United States Program in Integrated Applied Mathematics University of New Hampshire W113 Kingsbury Hall 33 Academic Way DurhamNH03824 United States Center for Fluid Physics University of New Hampshire DurhamNH03824 United States Department of Mechanical Engineering University of New Hampshire DurhamNH03824 United States

Direct numerical simulations (DNS) indicate that at large values of the Rayleigh number (Ra) convection in porous media self-organizes into narrowly-spaced columnar flows, with more complex spatiotemporal features being confined to boundary layers near the top and bottom walls. In this investigation of high-Ra porous media convection in a minimal flow unit, two reduced modeling strategies are proposed that exploit these specific flow characteristics. Both approaches utilize the idea of decomposition since the flow exhibits different dynamics in different regions of the domain: small-scale cellular motions generally are localized within the thermal and vorticity boundary layers near the upper and lower walls, while in the interior, the flow exhibits persistent large-scale structures and only a few low (horizontal) wavenumber Fourier modes are active. Accordingly, in the first strategy, the domain is decomposed into two near-wall regions and one interior region. Our results confirm that suppressing the interior high-wavenumber modes has negligible impact on the essential structural features and transport properties of the flow. In the second strategy, a hybrid reduced model is constructed by using Galerkin projection onto a fully a priori eigenbasis drawn from energy stability and upper bound theory, thereby extending the model reduction strategy developed by Chini et al. (Physica D, vol. 240, 2011, pp. 241-248) to large Ra. The results indicate that the near-wall upper-bound eigenmodes can economically represent the small-scale rolls within the exquisitely-thin thermal boundary layers. Relative to DNS, the hybrid algorithm enables over an order-of-magnitude increase in computational efficiency with only a modest loss of accuracy. Copyright © 2018, The Authors. All rights reserved.

关键词： Porous materials

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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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On the importance of assessing topological convergence in Bayesian phylogenetic inference

arXiv

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arXiv 2024年

作者： Brusselmans, Marius Carvalho, Luiz Max Hong, Samuel L. Gao, Jiansi Matsen, Frederick A. Rambaut, Andrew Lemey, Philippe Suchard, Marc A. Dudas, Gytis Baele, Guy Department of Microbiology Immunology and Transplantation Rega Institute KU Leuven Leuven Belgium School of Applied Mathematics Getulio Vargas Foundation Praia de Botafogo 190 Rio de Janeiro22250-900 Brazil Computational Biology Program Fred Hutchinson Cancer Center SeattleWA98109 United States Howard Hughes Medical Institute Computational Biology Program Fred Hutchinson Cancer Research Center SeattleWA United States Department of Genome Sciences University of Washington SeattleWA United States Department of Statistics University of Washington SeattleWA United States Institute of Ecology and Evolution University of Edinburgh EdinburghEH9 3FL United Kingdom Department of Biostatistics Fielding School of Public Health University of California Los AngelesCA90095 United States Institute of Biotechnology Life Sciences Center Vilnius University Vilnius Lithuania

Modern phylogenetics research is often performed within a Bayesian framework, using sampling algorithms such as Markov chain Monte Carlo (MCMC) to approximate the posterior distribution. These algorithms require careful evaluation of the quality of the generated samples. Within the field of phylogenetics, one frequently adopted diagnostic approach is to evaluate the effective sample size (ESS) and to investigate trace graphs of the sampled parameters. A major limitation of these approaches is that they are developed for continuous parameters and therefore incompatible with a crucial parameter in these inferences: the tree topology. Several recent advancements have aimed at extending these diagnostics to topological space. In this reflection paper, we present two case studies – one on Ebola virus and one on HIV – illustrating how these topological diagnostics can contain information not found in standard diagnostics, and how decisions regarding which of these diagnostics to compute can impact inferences regarding MCMC convergence and mixing. Our results show the importance of running multiple replicate analyses and of carefully assessing topological convergence using the output of these replicate analyses. To this end, we illustrate different ways of assessing and visualizing the topological convergence of these replicates. Given the major importance of detecting convergence and mixing issues in Bayesian phylogenetic analyses, the lack of a unified approach to this problem warrants further action, especially now that additional tools are becoming available to researchers. © 2024, CC BY-SA.

关键词： Phylogenetic

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Effective resistivity in relativistic collisionless plasmoid-mediated reconnection

arXiv

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arXiv 2022年

作者： Selvi, S. Porth, O. Ripperda, B. Bacchini, F. Sironi, L. Keppens, R. Anton Pannekoek Institute Science Park 904 Amsterdam1098 XH Netherlands School of Natural Sciences Institute for Advanced Study 1 Einstein Drive PrincetonNJ08540 United States NASA Hubble Fellowship Program Einstein Fellow Princeton University Department of Astrophysical Sciences 4 Ivy Ln PrincetonNJ08544 United States Flatiron Institute Center for Computational Astrophysics 162 fifth avenue New YorkNY10010 United States Centre for mathematical Plasma Astrophysics Department of Mathematics KU Leuven Celestijnenlaan 200B LeuvenB-3001 Belgium Royal Belgian Institute for Space Aeronomy Solar-Terrestrial Centre of Excellence Ringlaan 3 Uccle1180 Belgium Columbia University Department of Astronomy 550 west 120th New YorkNY10027 United States

Magnetic reconnection can power spectacular high-energy astrophysical phenomena by producing non-thermal energy distributions in highly magnetized regions around compact objects. By means of two-dimensional fully kinetic particle-in-cell (PIC) simulations we investigate relativistic collisionless plasmoid-mediated reconnection in magnetically dominated pair plasmas with and without guide field. In X-points, where diverging flows result in a non-diagonal thermal pressure tensor, a finite residence time for particles gives rise to a localized collisionless effective resistivity. Here, for the first time for relativistic reconnection in a fully developed plasmoid chain we identify the mechanisms driving the non-ideal electric field using a full Ohm’s law by means of a statistical analysis based on our PIC simulations. We show that the non-ideal electric field is predominantly driven by gradients of nongyrotropic thermal pressures. We propose a kinetic physics motivated non-uniform effective resistivity model, which is negligible on global scales and becomes significant only locally in X-points, that captures the properties of collisionless reconnection with the aim of mimicking its essentials in non-ideal magnetohydrodynamic descriptions. This effective resistivity model provides a viable opportunity to design physically grounded global models for reconnection-powered high-energy emission. Copyright © 2022, The Authors. All rights reserved.

关键词： Magnetohydrodynamics

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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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A machine learning-based high-precision density functional method for drug-like molecules

Artificial Intelligence Chemistry

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Artificial Intelligence Chemistry 2024年第1期2卷

作者： Jin Xiao YiXiao Chen LinFeng Zhang Han Wang Tong Zhu Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development Shanghai Frontiers Science Center of Molecule Intelligent Syntheses School of Chemistry and Molecular Engineering East China Normal University Shanghai 200062 P.R. China Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA AI for Science Institute Beijing 100080 P.R. China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing 100088 P.R. China NYU-ECNU Center for Computational Chemistry at NYU Shanghai Shanghai 200062 P.R. China Shenzhen Institute of Advanced Technology Chinese Academy of Sciences Shenzhen 518005 P.R. China

In computer-aided drug discovery, accurately determining the structure and properties of drug-like molecules is of utmost importance. This necessitates the use of precise and efficient electronic structure methods. Here, we developed two deep learning-based density functional methods, namely DeePHF and DeePKS, specifically tailored for drug-like molecules. Notably, DeePKS incorporates self-consistency into its framework. With a limited dataset labelled at the CCSD(T)/def2-TZVP level, both models have been able to achieve chemical accuracy in calculating molecular energies and have demonstrated excellent transferability. We anticipate that further advancements in this field will lead to the development of high-quality density functional methods designed specifically for drug discovery purposes. This research showcases the capabilities of deep learning approaches in simplifying the construction complexity associated with traditional DFT methods.

关键词： Machine Learning Density Functional Theory DeePHF DeePKS

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