Daily Papers

Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformation and failure in metals, like 316L stainless steel, is particularly important due to their wide use in manufacturing goods today. Two approaches, initially created for video games, were considered for the procedural generation of representative grain microstructures. The first is the Wave Function Collapse (WFC) algorithm, and the second is constraint propagation and probabilistic inference through Markov Junior, a free and open-source software. This study aimed to investigate these two algorithms' effectiveness in using reference electron backscatter diffraction (EBSD) maps and recreating a statistically similar one that could be used in further research. It utilized two stainless steel EBSD maps as references to test both algorithms. First, the WFC algorithm was too constricting and, thus, incapable of producing images that resembled EBSDs. The second, MarkovJunior, was much more effective in creating a Voronoi tessellation that could be used to create an EBSD map in Python. When comparing the results between the reference and the generated EBSD, we discovered that the orientation and volume fractions were extremely similar. With the study, it was concluded that MarkovJunior is an effective machine learning tool that can reproduce representative grain microstructures.

Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of atoms. To overcome this limitation, we present Graph-learned orbital embeddings (Globe), a neural network-based reparametrization method that can adapt neural wave functions to different molecules. Globe learns representations of local electronic structures that generalize across molecules via spatial message passing by connecting molecular orbitals to covalent bonds. Further, we propose a size-consistent wave function Ansatz, the Molecular orbital network (Moon), tailored to jointly solve Schr\"odinger equations of different molecules. In our experiments, we find Moon converging in 4.5 times fewer steps to similar accuracy as previous methods or to lower energies given the same time. Further, our analysis shows that Moon's energy estimate scales additively with increased system sizes, unlike previous work where we observe divergence. In both computational chemistry and machine learning, we are the first to demonstrate that a single wave function can solve the Schr\"odinger equation of molecules with different atoms jointly.

The dot product attention mechanism, originally designed for natural language processing tasks, is a cornerstone of modern Transformers. It adeptly captures semantic relationships between word pairs in sentences by computing a similarity overlap between queries and keys. In this work, we explore the suitability of Transformers, focusing on their attention mechanisms, in the specific domain of the parametrization of variational wave functions to approximate ground states of quantum many-body spin Hamiltonians. Specifically, we perform numerical simulations on the two-dimensional J_1-J_2 Heisenberg model, a common benchmark in the field of quantum many-body systems on lattice. By comparing the performance of standard attention mechanisms with a simplified version that excludes queries and keys, relying solely on positions, we achieve competitive results while reducing computational cost and parameter usage. Furthermore, through the analysis of the attention maps generated by standard attention mechanisms, we show that the attention weights become effectively input-independent at the end of the optimization. We support the numerical results with analytical calculations, providing physical insights of why queries and keys should be, in principle, omitted from the attention mechanism when studying large systems.

Physics is based on probabilities as fundamental entities of a mathematical description. Expectation values of observables are computed according to the classical statistical rule. The overall probability distribution for one world covers all times. The quantum formalism arises once one focuses on the evolution of the time-local probabilistic information. Wave functions or the density matrix allow the formulation of a general linear evolution law for classical statistics. The quantum formalism for classical statistics is a powerful tool which allows us to implement for generalized Ising models the momentum observable with the associated Fourier representation. The association of operators to observables permits the computation of expectation values in terms of the density matrix by the usual quantum rule. We show that probabilistic cellular automata are quantum systems in a formulation with discrete time steps and real wave functions. With a complex structure the evolution operator for automata can be expressed in terms of a Hamiltonian involving fermionic creation and annihilation operators. The time-local probabilistic information amounts to a subsystem of the overall probabilistic system which is correlated with its environment consisting of the past and future. Such subsystems typically involve probabilistic observables for which only a probability distribution for their possible measurement values is available. Incomplete statistics does not permit to compute classical correlation functions for arbitrary subsystem-observables. Bell's inequalities are not generally applicable.

Wentzel, Kramers, Brillouin (WKB) approximation for fractional systems is investigated in this paper using the fractional calculus. In the fractional case the wave function is constructed such that the phase factor is the same as the Hamilton's principle function "S". To demonstrate our proposed approach two examples are investigated in details.

We introduce an open-source package called QTraj that solves the Lindblad equation for heavy-quarkonium dynamics using the quantum trajectories algorithm. The package allows users to simulate the suppression of heavy-quarkonium states using externally-supplied input from 3+1D hydrodynamics simulations. The code uses a split-step pseudo-spectral method for updating the wave-function between jumps, which is implemented using the open-source multi-threaded FFTW3 package. This allows one to have manifestly unitary evolution when using real-valued potentials. In this paper, we provide detailed documentation of QTraj 1.0, installation instructions, and present various tests and benchmarks of the code.

Fuzzy (wave) dark matter (FDM), the dynamical model underlying an ultralight bosonic dark matter species, produces a rich set of non-gravitational signatures that distinguishes it markedly from the phenomenologically related warm (particle) dark matter (WDM) scenario. The emergence of extended interference fringes hosted by cosmic filaments is one such phenomenon reported by cosmological simulations, and a detailed understanding of such may strengthen existing limits on the boson mass but also break the degeneracy with WDM, and provide a unique fingerprint of interference in cosmology. In this paper, we provide initial steps towards this goal. In particular, we show in a bottom-up approach, how the presence of interference in an idealised filament population can lead to a non-suppressive feature in the matter power spectrum -- an observation supported by fully-cosmological FDM simulations. To this end, we build on a theoretically motivated and numerically observed steady-state approximation for filaments and express the equilibrium dynamics of such in an expansion of FDM eigenstates. We optimise the size of the expansion by incorporating classical phase-space information. Ellipsoidal collapse considerations are used to construct a fuzzy filament mass function which, together with the reconstructed FDM wave function, allow us to efficiently compute the one-filament power spectrum. We showcase our non-perturbative interference model for a selection of boson masses and confirm our approach is able to produce the matter power boost observed in fully-cosmological FDM simulations. More precisely, we find an excess in correlation between the spatial scale associated with the FDM ground state and the quantum pressure scale. We speculate about applications of this effect in data analysis.

Observing certain patches in an image reduces the uncertainty of others. Their realization lowers the distribution entropy of each remaining patch feature, analogous to collapsing a particle's wave function in quantum mechanics. This phenomenon can intuitively be called patch collapse. To identify which patches are most relied on during a target region's collapse, we learn an autoencoder that softly selects a subset of patches to reconstruct each target patch. Graphing these learned dependencies for each patch's PageRank score reveals the optimal patch order to realize an image. We show that respecting this order benefits various masked image modeling methods. First, autoregressive image generation can be boosted by retraining the state-of-the-art model MAR. Next, we introduce a new setup for image classification by exposing Vision Transformers only to high-rank patches in the collapse order. Seeing 22\% of such patches is sufficient to achieve high accuracy. With these experiments, we propose patch collapse as a novel image modeling perspective that promotes vision efficiency. Our project is available at https://github.com/wguo-ai/CoP .

Frequency response function (FRF) measurements are widely used in Gravitational Wave (GW) detectors, e.g., for the design of controllers, calibrating signals and diagnostic problems with system dynamics. The aim of this paper is to present GraFIT: a toolbox that enables fast, inexpensive, and accurate identification of FRF measurements for GW detectors compared to the commonly used approaches, including common spectral analysis techniques. The toolbox consists of a single function to estimate the frequency response function for both open-loop and closed-loop systems and for arbitrary input and output dimensions. The toolbox is validated on two experimental case studies of the Virgo detector, illustrating more than a factor 3 reduction in standard deviation of the estimate for the same measurement times, and comparable standard deviations with up to 10 times less data for the new method with respect to the currently implemented Spectral Analysis method.

We extend our previous work on applying CMB techniques to the mapping of gravitational-wave backgrounds to backgrounds which have non-GR polarisations. Our analysis and results are presented in the context of pulsar-timing array observations, but the overarching methods are general, and can be easily applied to LIGO or eLISA observations using appropriately modified response functions. Analytic expressions for the pulsar-timing response to gravitational waves with non-GR polarisation are given for each mode of a spin-weighted spherical-harmonic decomposition of the background, which permit the signal to be mapped across the sky to any desired resolution. We also derive the pulsar-timing overlap reduction functions for the various non-GR polarisations, finding analytic forms for anisotropic backgrounds with scalar-transverse ("breathing") and vector-longitudinal polarisations, and a semi-analytic form for scalar-longitudinal backgrounds. Our results indicate that pulsar-timing observations will be completely insensitive to scalar-transverse mode anisotropies in the polarisation amplitude beyond dipole, and anisotropies in the power beyond quadrupole. Analogously to our previous findings that pulsar-timing observations lack sensitivity to tensor-curl modes for a transverse-traceless tensor background, we also find insensitivity to vector-curl modes for a vector-longitudinal background.

Searches for stochastic gravitational-wave backgrounds using pulsar timing arrays look for correlations in the timing residuals induced by the background across the pulsars in the array. The correlation signature of an isotropic, unpolarized gravitational-wave background predicted by general relativity follows the so-called Hellings and Downs curve, which is a relatively simple function of the angle between a pair of Earth-pulsar baselines. In this paper, we give a pedagogical discussion of the Hellings and Downs curve for pulsar timing arrays, considering simpler analogous scenarios involving sound and electromagnetic waves. We calculate Hellings-and-Downs-type functions for these two scenarios and develop a framework suitable for doing more general correlation calculations.

Detecting a stochastic gravitational wave background, particularly radiation from individually unresolvable super-massive black hole binary systems, is one of the primary targets for Pulsar Timing Arrays. Increasingly more stringent upper limits are being set on these signals under the assumption that the background radiation is isotropic. However, some level of anisotropy may be present and the characterisation of the power at different angular scales carries important information. We show that the standard analysis for isotropic backgrounds can be generalised in a conceptually straightforward way to the case of generic anisotropic background radiation by decomposing the angular distribution of the gravitational wave power on the sky into multipole moments. We introduce the concept of generalised overlap reduction functions which characterise the effect of the anisotropy multipoles on the correlation of the timing residuals from the pulsars timed by a Pulsar Timing Array. In a search for a signal characterised by a generic anisotropy, the generalised overlap reduction functions play the role of the so-called Hellings and Downs curve used for isotropic radiation. We compute the generalised overlap reduction functions for a generic level of anisotropy and Pulsar Timing Array configuration. We also provide an order of magnitude estimate of the level of anisotropy that can be expected in the background generated by super-massive black hole binary systems.

This study presents the modeling of the gravitational wave (GW) bias parameter by bridging a connection between simulated GW sources and galaxies in low redshift galaxy surveys 2MPZ and WISExSCOS (WISC). We study this connection by creating a mock GW catalog, populating galaxy surveys with binary black holes (BBHs) for different scenarios of the GW host-galaxy probability as a function of the galaxy stellar mass. We probe the observable consequences of this connection by exploring the spatial clustering of the GW sources in terms of the GW bias parameter. We consider a phenomenological broken power law model for the host-galaxy probability function, with a potential turnover M_{K} at high stellar mass (10^{11} M_{odot} in the fiducial model) where the star formation efficiency begins to drop. We vary the parameters of the GW host-galaxy probability function and find that generically the GW bias increases as M_{K} increases (and gets suppressed as M_{K} decreases). The change in the GW bias parameter shows a maximum change of about 30% for different scenarios explored in this work in comparison to the galaxy bias. Future measurements of the GW bias can help constrain M_{K} and the slopes of the host-galaxy probability function and thus offer insights into the underlying astrophysical processes.

A stochastic gravitational wave background causes the apparent positions of distant sources to fluctuate, with angular deflections of order the characteristic strain amplitude of the gravitational waves. These fluctuations may be detectable with high precision astrometry, as first suggested by Braginsky et al. in 1990. Several researchers have made order of magnitude estimates of the upper limits obtainable on the gravitational wave spectrum \Omega_gw(f), at frequencies of order f ~ 1 yr^-1, both for the future space-based optical interferometry missions GAIA and SIM, and for VLBI interferometry in radio wavelengths with the SKA. For GAIA, tracking N ~ 10^6 quasars over a time of T ~ 1 yr with an angular accuracy of \Delta \theta ~ 10 \mu as would yield a sensitivity level of \Omega_gw ~ (\Delta \theta)^2/(N T^2 H_0^2) ~ 10^-6, which would be comparable with pulsar timing. In this paper we take a first step toward firming up these estimates by computing in detail the statistical properties of the angular deflections caused by a stochastic background. We compute analytically the two point correlation function of the deflections on the sphere, and the spectrum as a function of frequency and angular scale. The fluctuations are concentrated at low frequencies (for a scale invariant stochastic background), and at large angular scales, starting with the quadrupole. The magnetic-type and electric-type pieces of the fluctuations have equal amounts of power.

Quantized neural networks employ reduced precision representations for both weights and activations. This quantization process significantly reduces the memory requirements and computational complexity of the network. Binary Neural Networks (BNNs) are the extreme quantization case, representing values with just one bit. Since the sign function is typically used to map real values to binary values, smooth approximations are introduced to mimic the gradients during error backpropagation. Thus, the mismatch between the forward and backward models corrupts the direction of the gradient, causing training inconsistency problems and performance degradation. In contrast to current BNN approaches, we propose to employ a binary periodic (BiPer) function during binarization. Specifically, we use a square wave for the forward pass to obtain the binary values and employ the trigonometric sine function with the same period of the square wave as a differentiable surrogate during the backward pass. We demonstrate that this approach can control the quantization error by using the frequency of the periodic function and improves network performance. Extensive experiments validate the effectiveness of BiPer in benchmark datasets and network architectures, with improvements of up to 1% and 0.69% with respect to state-of-the-art methods in the classification task over CIFAR-10 and ImageNet, respectively. Our code is publicly available at https://github.com/edmav4/BiPer.

Implicitly defined, continuous, differentiable signal representations parameterized by neural networks have emerged as a powerful paradigm, offering many possible benefits over conventional representations. However, current network architectures for such implicit neural representations are incapable of modeling signals with fine detail, and fail to represent a signal's spatial and temporal derivatives, despite the fact that these are essential to many physical signals defined implicitly as the solution to partial differential equations. We propose to leverage periodic activation functions for implicit neural representations and demonstrate that these networks, dubbed sinusoidal representation networks or Sirens, are ideally suited for representing complex natural signals and their derivatives. We analyze Siren activation statistics to propose a principled initialization scheme and demonstrate the representation of images, wavefields, video, sound, and their derivatives. Further, we show how Sirens can be leveraged to solve challenging boundary value problems, such as particular Eikonal equations (yielding signed distance functions), the Poisson equation, and the Helmholtz and wave equations. Lastly, we combine Sirens with hypernetworks to learn priors over the space of Siren functions.

Topological kagome systems have been a topic of great interest in condensed matter physics due totheir unique electronic properties. The vanadium-based kagome materials are particularly intrigu-ing since they exhibit exotic phenomena such as charge density wave (CDW) and unconventionalsuperconductivity. The origin of these electronic instabilities is not fully understood, and the re-cent discovery of a charge density wave in ScV6Sn6provides a new avenue for investigation. In thiswork, we investigate the electronic structure of the novel kagome metal ScV6Sn6using angle resolvedphotoemission spectroscopy (ARPES), scanning tunneling microscopy (STM), and first-principlesdensity functional theory calculations. Our analysis reveals for the first time the temperature-dependent band changes of ScV6Sn6and identifies a new band that exhibits a strong signatureof a structure with CDW below the critical temperature. Further analysis revealed that this newband is due to the surface kagome layer of the CDW structure. In addition, a Lifshitz transition isidentified in the ARPES spectra that is related to the saddle point moving across the Fermi levelat the critical temperature for the CDW formation. This result shows the CDW behavior may alsobe related to nesting of the saddle point, similar to related materials. However, no energy gap is observed at the Fermi level and thus the CDW is not a typical Fermi surface nesting scenario. These results provide new insights into the underlying physics of the CDW in the kagome materials and could have implications for the development of materials with new functionality.

Foundations of a new projection-based model reduction approach for convection dominated nonlinear fluid flows are summarized. In this method the evolution of the flow is approximated in the Lagrangian frame of reference. Global basis functions are used to approximate both the state and the position of the Lagrangian computational domain. It is demonstrated that in this framework, certain wave-like solutions exhibit low-rank structure and thus, can be efficiently compressed using relatively few global basis. The proposed approach is successfully demonstrated for the reduction of several simple but representative problems.

This is the second part of the two-paper sequence, which aims to present a comprehensive study for current-vortex sheets with or without surface tension in ideal compressible magnetohydrodynamics (MHD). The results of this paper are two-fold: First, we establish the zero-surface-tension limit of compressible current-vortex sheets under certain stability conditions on the free interface; Second, when the two-phase flows are isentropic and the density functions converge to the same constant as Mach number goes to zero, we can drop the boundedness assumption (with respect to Mach number) on high-order time derivatives by combining the paradifferential approach applied to the evolution equation of the free interface, the structure of wave equations for the total pressure and the anisotropic Sobolev spaces with suitable weights of Mach number. To our knowledge, this is the first result that rigorously justifies the incompressible limit of free-surface MHD flows. Moreover, we actually present a robust framework for the low Mach number limit of vortex-sheet problems, which was never established in any previous works.