1309 Publications

Approximating the Gaussian as a Sum of Exponentials and Its Applications to the Fast Gauss Transform

We develop efficient and accurate sum-of-exponential (SOE) approximations for the Gaussian using rational approximation of the exponential function on the negative real axis. Six digit accuracy can be obtained with eight terms and ten digit accuracy can be obtained with twelve terms. This representation is of potential interest in approximation theory but we focus here on its use in accelerating the fast Gauss transform (FGT) in one and two dimensions. The one-dimensional scheme is particularly straightforward and easy to implement, requiring only twenty-four lines of MATLAB code. The two-dimensional version requires some care with data structures, but is significantly more efficient than existing FGTs. Following a detailed presentation of the theoretical foundations, we demonstrate the performance of the fast transforms with several numerical experiments.

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Simple lessons from complex learning: what a neural network model learns about cosmic structure formation

D. Jamieson, Y. Li, S. He, F. Villaescusa-Navarro, S. Ho, R. Alves de Oliveira, D. Spergel

We train a neural network model to predict the full phase space evolution of cosmological N-body simulations. Its success implies that the neural network model is accurately approximating the Green's function expansion that relates the initial conditions of the simulations to its outcome at later times in the deeply nonlinear regime. We test the accuracy of this approximation by assessing its performance on well understood simple cases that have either known exact solutions or well understood expansions. These scenarios include spherical configurations, isolated plane waves, and two interacting plane waves: initial conditions that are very different from the Gaussian random fields used for training. We find our model generalizes well to these well understood scenarios, demonstrating that the networks have inferred general physical principles and learned the nonlinear mode couplings from the complex, random Gaussian training data. These tests also provide a useful diagnostic for finding the model's strengths and weaknesses, and identifying strategies for model improvement. We also test the model on initial conditions that contain only transverse modes, a family of modes that differ not only in their phases but also in their evolution from the longitudinal growing modes used in the training set. When the network encounters these initial conditions that are orthogonal to the training set, the model fails completely. In addition to these simple configurations, we evaluate the model's predictions for the density, displacement, and momentum power spectra with standard initial conditions for N-body simulations. We compare these summary statistics against N-body results and an approximate, fast simulation method called COLA. Our model achieves percent level accuracy at nonlinear scales of $$k ∼ 1 Mpc −1 h,$$ representing a significant improvement over COLA.

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Field Level Neural Network Emulator for Cosmological N-body Simulations

D. Jamieson, Y. Li, R. Alves de Oliveira, F. Villaescusa-Navarro, S. Ho, D. Spergel

We build a field level emulator for cosmic structure formation that is accurate in the nonlinear regime. Our emulator consists of two convolutional neural networks trained to output the nonlinear displacements and velocities of N-body simulation particles based on their linear inputs. Cosmology dependence is encoded in the form of style parameters at each layer of the neural network, enabling the emulator to effectively interpolate the outcomes of structure formation between different flat ΛCDM cosmologies over a wide range of background matter densities. The neural network architecture makes the model differentiable by construction, providing a powerful tool for fast field level inference. We test the accuracy of our method by considering several summary statistics, including the density power spectrum with and without redshift space distortions, the displacement power spectrum, the momentum power spectrum, the density bispectrum, halo abundances, and halo profiles with and without redshift space distortions. We compare these statistics from our emulator with the full N-body results, the COLA method, and a fiducial neural network with no cosmological dependence. We find our emulator gives accurate results down to scales of $$k ∼ 1 Mpc −1 h,$$ representing a considerable improvement over both COLA and the fiducial neural network. We also demonstrate that our emulator generalizes well to initial conditions containing primordial non-Gaussianity, without the need for any additional style parameters or retraining.

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Charting Galactic Accelerations with Stellar Streams and Machine Learning

J. Nibauer, V. Belokurov, M. Cranmer, J. Goodman, S. Ho

We present a data-driven method for reconstructing the galactic acceleration field from phase-space measurements of stellar streams. Our approach is based on a flexible and differentiable fit to the stream in phase-space, enabling a direct estimate of the acceleration vector along the stream. Reconstruction of the local acceleration field can be applied independently to each of several streams, allowing us to sample the acceleration field due to the underlying galactic potential across a range of scales. Our approach is methodologically different from previous works, since a model for the gravitational potential does not need to be adopted beforehand. Instead, our flexible neural-network-based model treats the stream as a collection of orbits with a locally similar mixture of energies, rather than assuming that the stream delineates a single stellar orbit. Accordingly, our approach allows for distinct regions of the stream to have different mean energies, as is the case for real stellar streams. Once the acceleration vector is sampled along the stream, standard analytic models for the galactic potential can then be rapidly constrained. We find our method recovers the correct parameters for a ground-truth triaxial logarithmic halo potential when applied to simulated stellar streams. Alternatively, we demonstrate that a flexible potential can be constrained with a neural network, though standard multipole expansions can also be constrained. Our approach is applicable to simple and complicated gravitational potentials alike, and enables potential reconstruction from a fully data-driven standpoint using measurements of slowly phase-mixing tidal debris.

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Second-order magnetic responses in quantum magnets: Magnetization under ac magnetic fields

Tatsuya Kaneko, Yuta Murakami, Shintaro Takayoshi, Andrew J. Millis
We investigate second-order magnetic responses of quantum magnets against ac magnetic fields. We focus on the case where the z component of the spin is conserved in the unperturbed Hamiltonian and the driving field is applied in the xy plane. We find that linearly polarized driving fields induce a second-harmonic response, while circularly polarized fields generate only a zero-frequency response, leading to a magnetization with a direction determined by the helicity. Employing an unbiased numerical method, we demonstrate the nonlinear magnetic effect driven by the circularly polarized field in the XXZ model and show that the magnitude of the magnetization can be predicted by the dynamical spin structure factor in the linear response regime.
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Sequence-structure-function relationships in the microbial protein universe

J. Koehler, Pawel Szczerbiak, D. Renfrew, N. Carriero, I. Fisk, R. Bonneau, et al.

For the past half-century, structural biologists relied on the notion that similar protein sequences give rise to similar structures and functions. While this assumption has driven research to explore certain parts of the protein universe, it disregards spaces that don’t rely on this assumption. Here we explore areas of the protein universe where similar protein functions can be achieved by different sequences and different structures. We predict ∼200,000 structures for diverse protein sequences from 1,003 representative genomes1 across the microbial tree of life, and annotate them functionally on a per-residue basis. Structure prediction is accomplished using the World Community Grid, a large-scale citizen science initiative. The resulting database of structural models is complementary to the AlphaFold database, with regards to domains of life as well as sequence diversity and sequence length. We identify 161 novel folds and describe examples where we map specific functions to structural motifs. We also show that the structural space is continuous and largely saturated, highlighting the need for shifting the focus from obtaining structures to putting them into context, to transform all branches of biology, including a shift from sequence-based to sequence-structure-function based meta-omics analyses.

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March 20, 2022

Deconstructing gastrulation at single-cell resolution

T. Stern, S. Shvartsman, E. F. Wieschaus

Gastrulation movements in all animal embryos start with regulated deformations of patterned epithelial sheets, which are driven by cell divisions, cell shape changes, and cell intercalations. Each of these behaviors has been associated with distinct aspects of gastrulation and has been a subject of intense research using genetic, cell biological, and more recently, biophysical approaches. Most of these studies, however, focus either on cellular processes driving gastrulation or on large-scale tissue deformations. Recent advances in microscopy and image processing create a unique opportunity for integrating these complementary viewpoints. Here, we take a step toward bridging these complementary strategies and deconstruct the early stages of gastrulation in the entire Drosophila embryo. Our approach relies on an integrated computational framework for cell segmentation and tracking and on efficient algorithms for event detection. The detected events are then mapped back onto the blastoderm shell, providing an intuitive visual means to examine complex cellular activity patterns within the context of their initial anatomic domains. By analyzing these maps, we identified that the loss of nearly half of surface cells to invaginations is compensated primarily by transient mitotic rounding. In addition, by analyzing mapped cell intercalation events, we derived direct quantitative relations between intercalation frequency and the rate of axis elongation. This work is setting the stage for systems-level dissection of a pivotal step in animal development.

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March 14, 2022

Thermodynamically consistent coarse-graining of polar active fluids

Scott Weady, D. Stein, M. Shelley

We introduce a closure model for coarse-grained kinetic theories of polar active fluids. Based on a thermodynamically consistent, quasi-equilibrium approximation of the particle distribution function, the model closely captures important analytical properties of the kinetic theory, including its linear stability and the balance of entropy production and dissipation. Nonlinear simulations show the model reproduces the qualitative behavior and nonequilibrium statistics of the kinetic theory, unlike commonly used closure models. We use the closure model to simulate highly turbulent suspensions in both two and three dimensions in which we observe complex multiscale dynamics, including large concentration fluctuations and a proliferation of polar and nematic defects.

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March 11, 2022
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