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Monte Carlo methods are widespread in geophysics and have proved to be powerful in non-linear inverse problems. However, they are associated with significant practical challenges, including long calculation times, large output ensembles of Earth models, and difficulties in the appraisal of the results. This paper addresses some of these challenges using generative models, a family of tools that have recently attracted much attention in the machine learning literature. Generative models can, in principle, learn a probability distribution from a set of given samples and also provide a means for rapid generation of new samples which follow that approximated distribution. These two features make them well suited for application to the outputs of Monte Carlo algorithms. In particular, training a generative model on the posterior distribution of a Bayesian inference problem provides two main possibilities. First, the number of parameters in the generative model is much smaller than the number of values stored in the ensemble, leading to large compression rates. Secondly, once trained, the generative model can be used to draw any number of samples, thereby eliminating the dependence on an often large and unwieldy ensemble. These advantages pave new pathways for the use of Monte Carlo ensembles, including improved storage and communication of the results, enhanced calculation of numerical integrals, and the potential for convergence assessment of the Monte Carlo procedure. Here, these concepts are initially demonstrated using a simple synthetic example that scales into higher dimensions. They are then applied to a large ensemble of shear wave velocity models of the core–mantle boundary, recently produced in a Monte Carlo study. These examples demonstrate the effectiveness of using generative models to approximate posterior ensembles, and indicate directions to address various challenges in Monte Carlo inversion. [ABSTRACT FROM AUTHOR]

Creativity is an important skill for engineers but many students face a lack of experience in idea generation, often compounded by low-self efficacy towards creativity. Providing students with online training modules has been suggested as one solution. However, the literature demonstrates using a computer can influence performance and self-efficacy in a different manner to using pen-and-paper. There is a current lack of research on whether computers may influence self-efficacy during idea generation tasks. Two experiments involving computer-based and pen-and-paper groups were designed. Groups were provided with templates that guided them through the process of applying an idea generation technique and were given sixteen minutes to generate ideas to solve a presented problem. Results revealed that students' performance was similar and using a computer does not negatively influence self-efficacy. This shows that students can engage in idea generation learning tasks using computer-based modes without negatively influencing performance or self-efficacy, suggesting an avenue for educators to engage students with building creativity skills. [ABSTRACT FROM AUTHOR]

We develop a theoretical framework for framing and solving probabilistic linear(ized) inverse problems in function spaces. This is built on the statistical theory of Gaussian Processes, and allows results to be obtained independent of any basis, avoiding any difficulties associated with the fidelity of representation that can be achieved. We show that the results of Backus–Gilbert theory can be fully understood within our framework, although there is not an exact equivalence due to fundamental differences of philosophy between the two approaches. Nevertheless, our work can be seen to unify several strands of linear inverse theory, and connects it to a large body of work in machine learning. We illustrate the application of our theory using a simple example, involving determination of Earth's radial density structure. [ABSTRACT FROM AUTHOR]

By starting from a general framework for probabilistic continuous inversion (developed in Part I) and introducing discrete basis functions, we obtain the well-known algorithms for probabilistic least-squares inversion set out by Tarantola & Valette. In doing so, we establish a direct equivalence between the spatial covariance function that must be specified in continuous inversion, and the combination of basis functions and prior covariance matrix that must be chosen for discretized inversion. We show that the common choice of Tikhonov regularization (⁠|$\mathbf {C_m^{-1}} = \sigma ^2\mathbf {I}$|⁠) arises from a delta-function spatial covariance, and that this lies behind many of the artefacts commonly associated with discretized inversion. We show that other choices of spatial covariance function can be used to generate regularization matrices yielding substantially better results, and permitting localization of features even if global basis functions are used. We are also able to offer a straightforward explanation for the spectral leakage problem identified by Trampert & Snieder. [ABSTRACT FROM AUTHOR]

Contribution: This paper demonstrated on a large scale that explicit articulation of creativity-related learning goals on engineering syllabi is quite limited, and primarily limited to the first year of study. Engineering educators may need to do more to ensure creativity is explicitly addressed as an expected learning outcome within engineering syllabi. Background: Prior studies have shown inclusion of creativity within engineering syllabi and course activities are generally limited. Students may perceive educators do not value creativity, and their studies have limited influence on their creative skills. Studies conflict on whether creativity skills increase over completing an engineering degree. Creativity has been demonstrated to be an important skill for engineering professionals, but one not necessarily appropriately addressed in engineering programs. Few studies have attempted to quantify coverage of creativity material on a nation-wide scale, as opposed to in a single or select few institutions. Research Questions: 1) To what extent do engineering educators explicitly articulate creativity and innovation-related learning goals and material on their course syllabi? and 2) To what extent do engineering educators explicitly articulate exposure to, or instruction in the use of, creativity heuristics within their course syllabi? Methodology: The online publicly accessible course outlines of 1109 compulsory courses from 42 degree programs accredited by two national engineering accreditation bodies were qualitatively analyzed in a two-stage approach using document analysis. Findings: Approximately 2% of compulsory electrical engineering course outlines explicitly articulate creativity-related material; only one course articulated engaging students in using creativity heuristics. [ABSTRACT FROM AUTHOR]

Most linear inverse problems require regularization to ensure that robust and meaningful solutions can be found. Typically, Tikhonov-style regularization is used, whereby a preference is expressed for models that are somehow 'small' and/or 'smooth'. The strength of such preferences is expressed through one or more damping parameters, which control the character of the solution, and which must be set by the user. However, identifying appropriate values is often regarded as a matter of art, guided by various heuristics. As a result, such choices have often been the source of controversy and concern. By treating these as hyperparameters within a hierarchical Bayesian framework, we are able to obtain solutions that encompass the range of permissible regularization parameters. Furthermore, we show that these solutions are often well-approximated by those obtained via standard analysis using certain regularization choices which are—in a certain sense—optimal. We obtain algorithms for determining these optimal values in various cases of common interest, and show that they generate solutions with a number of attractive properties. A reference implementation of these algorithms, written in Python, accompanies this paper. [ABSTRACT FROM AUTHOR]

Glacial isostatic adjustment (GIA) modeling is not only useful for understanding past relative sea‐level change but also for projecting future sea‐level change due to ongoing land deformation. However, GIA model predictions are subject to a range of uncertainties, most notably due to uncertainty in the input ice history. An effective way to reduce this uncertainty is to perform data‐model comparisons over a large ensemble of possible ice histories, but this is often impossible due to computational limitations. Here we address this problem by building a deep‐learning‐based GIA emulator that can mimic the behavior of a physics‐based GIA model while being computationally cheap to evaluate. Assuming a single 1‐D Earth rheology, our emulator shows 0.54 m mean absolute error on 150 out‐of‐sample testing data with <0.5 s emulation time. Using this emulator, two illustrative applications related to the calculation of barystatic sea level are provided for use by the sea‐level community. Plain Language Summary: Piecing together the history of ice sheet change during past glacial cycles is not only important for understanding past sea‐level change but also for predicting how ongoing glacial rebound contributes to future sea‐level change. Traditionally, a physics‐based "sea‐level model" is used to predict the sea‐level change associated with a particular reconstruction of past ice sheet change and compare the results with geological records of past sea level. However, a fundamental limitation of this approach is the need to compute sea‐level change for a large number of plausible ice histories, which is often prohibited by the computational resources required to repeatedly solve the complex physical equations. In this paper, we describe a machine‐learning‐based statistical model that can mimic the behavior of a physics‐based sea‐level model. This statistical model is computationally cheap and we demonstrate that it is able to accurately predict global sea‐level change for a suite of 150 "unseen" ice histories. Our statistical model predicts sea‐level change 100–1,000 times faster than a physics‐based model, making it an ideal tool for investigating and improving our understanding of global ice sheet change. Key Points: The first attempt to build a deep‐learning based Glacial isostatic adjustment (GIA) emulator that can accurately predict global sea‐level change based on a given ice modelThis emulator (GEORGIA) can predict global sea‐level change history within 0.5 s with minor emulation errorThis GIA emulator along with two illustrative applications are available for use by the wider sea‐level community [ABSTRACT FROM AUTHOR]

Recent work found that soldering CdTe quantum dots together with a molecular CdTe polymer yielded field-effect transistors with much greater electron mobility than quantum dots alone. We present a computational study of the CdTe polymer using the active-space variational two-electron reduced density matrix (2-RDM) method. While analogous complete active-space self-consistent field (CASSCF) methods scale exponentially with the number of active orbitals, the active-space variational 2-RDM method exhibits polynomial scaling. A CASSCF calculation using the (48o,64e) active space studied in this paper requires 1024 determinants and is therefore intractable, while the variational 2-RDM method in the same active space requires only 2.1 x 107 variables. Natural orbitals, natural-orbital occupations, charge gaps, and Mulliken charges are reported as a function of polymer length. The polymer, we find, is strongly correlated, despite possessing a simple sp³-hybridized bonding scheme. Calculations reveal the formation of a nearly saturated valence band as the polymer grows and a charge gap that decreases sharply with polymer length. [ABSTRACT FROM AUTHOR]

Owing to the increasing availability of computational resources, in recent years the probabilistic solution of non-linear, geophysical inverse problems by means of sampling methods has become increasingly feasible. Nevertheless, we still face situations in which a Monte Carlo approach is not practical. This is particularly true in cases where the evaluation of the forward problem is computationally intensive or where inversions have to be carried out repeatedly or in a timely manner, as in natural hazards monitoring tasks such as earthquake early warning. Here, we present an alternative to Monte Carlo sampling, in which inferences are entirely based on a set of prior samples--that is, samples that have been obtained independent of a particular observed datum. This has the advantage that the computationally expensive sampling stage becomes separated from the inversion stage, and the set of prior samples--once obtained--can be reused for repeated evaluations of the inverse mapping without additional computational effort. This property is useful if the problem is such that repeated inversions of independent data have to be carried out. We formulate the inverse problem in a Bayesian framework and present a practical way to make posterior inferences based on a set of prior samples. We compare the prior sampling based approach to a Markov Chain Monte Carlo approach that samples from the posterior probability distribution. We show results for both a toy example, and a realistic seismological source parameter estimation problem. We find that the posterior uncertainty estimates obtained based on prior sampling can be considered conservative estimates of the uncertainties obtained by directly sampling from the posterior distribution. [ABSTRACT FROM AUTHOR]

Whenever a geophysical image is to be constructed, a variety of choices must be made. Some, such as those governing data selection and processing, or model parametrization, are somewhat arbitrary: there may be little reason to prefer one choice over another. Others, such as defining the theoretical framework within which the data are to be explained, may be more straightforward: typically, an 'exact' theory exists, but various approximations may need to be adopted in order to make the imaging problem computationally tractable. Differences between any two images of the same system can be explained in terms of differences between these choices. Understanding the impact of each particular decision is essential if images are to be interpreted properly—but little progress has been made towards a quantitative treatment of this effect. In this paper, we consider a general linearized inverse problem, applicable to a wide range of imaging situations. We write down an expression for the difference between two images produced using similar inversion strategies, but where different choices have been made. This provides a framework within which inversion algorithms may be analysed, and allows us to consider how image effects may arise. In this paper, we take a general view, and do not specialize our discussion to any specific imaging problem or setup (beyond the restrictions implied by the use of linearized inversion techniques). In particular, we look at the concept of 'hybrid inversion', in which highly accurate synthetic data (typically the result of an expensive numerical simulation) is combined with an inverse operator constructed based on theoretical approximations. It is generally supposed that this offers the benefits of using the more complete theory, without the full computational costs.We argue that the inverse operator is as important as the forward calculation in determining the accuracy of results. We illustrate this using a simple example, based on imaging the density structure of a vibrating string. [ABSTRACT FROM AUTHOR]

Concerns raised by Okazaki & Ueda (2022) on the paper by Sambridge et al. (2022) are addressed. Two issues are discussed and some new numerical results presented. The first concerns whether the properties of the Wasserstein time-series misfit introduced in our earlier paper will translate to model space non-uniqueness in a seismic waveform inversion setting. It is argued that this is unlikely, given the special conditions, which must exist between all observed/predicted seismic waveform pairs for non-uniqueness to result. The second issue discussed is the efficacy of using the Sliced Wasserstein algorithm of Bonneel et al. (2015) as an alternate to the marginal Wasserstein algorithm, as proposed by Okazaki & Ueda (2022). It is argued that for optimization-based waveform fitting, the Sliced Wasserstein algorithm is a viable alternate provided care is taken to ensure that conditions arise which do invalidate analytical derivative expressions of the resulting Wasserstein misfit. In practice, this would likely mean recasting the 2D Optimal Transport problem posed in our earlier paper onto unstructured grids. [ABSTRACT FROM AUTHOR]

The determination of earthquake source parameters is an important task in seismology. For many applications, it is also valuable to understand the uncertainties associated with these determinations, and this is particularly true in the context of earthquake early warning (EEW) and hazard mitigation. In this paper, we develop a framework for probabilistic moment tensor point source inversions in near real time. Our methodology allows us to find an approximation to p(m|d), the conditional probability of source models (m) given observations (d). This is obtained by smoothly interpolating a set of random prior samples, using Mixture Density Networks (MDNs)—a class of neural networks which output the parameters of a Gaussian mixture model. By combining multiple networks as ‘committees’, we are able to obtain a significant improvement in performance over that of a single MDN. Once a committee has been constructed, new observations can be inverted within milliseconds on a standard desktop computer. The method is therefore well suited for use in situations such as EEW, where inversions must be performed routinely and rapidly for a fixed station geometry. To demonstrate the method, we invert regional static GPS displacement data for the 2010 MW 7.2 El Mayor Cucapah earthquake in Baja California to obtain estimates of magnitude, centroid location and depth and focal mechanism. We investigate the extent to which we can constrain moment tensor point sources with static displacement observations under realistic conditions. Our inversion results agree well with published point source solutions for this event, once the uncertainty bounds of each are taken into account. [ABSTRACT FROM AUTHOR]

How do body-wave traveltimes constrain the Earth's radial (1-D) seismic structure? Existing 1-D seismological models underpin 3-D seismic tomography and earthquake location algorithms. It is therefore crucial to assess the quality of such 1-D models, yet quantifying uncertainties in seismological models is challenging and thus often ignored. Ideally, quality assessment should be an integral part of the inverse method. Our aim in this study is twofold: (i) we show how to solve a general Bayesian non-linear inverse problem and quantify model uncertainties, and (ii) we investigate the constraint on spherically symmetric P-wave velocity (VP) structure provided by body-wave traveltimes from the EHB bulletin (phases Pn, P, PP and PKP). Our approach is based on artificial neural networks, which are very common in pattern recognition problems and can be used to approximate an arbitrary function. We use a Mixture Density Network to obtain 1-D marginal posterior probability density functions (pdfs), which provide a quantitative description of our knowledge on the individual Earth parameters. No linearization or model damping is required, which allows us to infer a model which is constrained purely by the data.We present 1-D marginal posterior pdfs for the 22 VP parameters and seven discontinuity depths in our model. P-wave velocities in the inner core, outer core and lower mantle are resolved well, with standard deviations of ∼0.2 to 1 per cent with respect to the mean of the posterior pdfs. The maximum likelihoods of VP are in general similar to the corresponding ak135 values, which lie within one or two standard deviations from the posterior means, thus providing an independent validation of ak135 in this part of the radial model. Conversely, the data contain little or no information on P-wave velocity in the D′′ layer, the upper mantle and the homogeneous crustal layers. Further, the data do not constrain the depth of the discontinuities in our model. Using additional phases available in the ISC bulletin, such as PcP, PKKP and the converted phases SP and ScP, may enhance the resolvability of these parameters. Finally, we show how the method can be extended to obtain a posterior pdf for a multidimensional model space. This enables us to investigate correlations between model parameters. [ABSTRACT FROM AUTHOR]

SUMMARY Displacement time-series recorded by Global Positioning System (GPS) receivers are a new type of near-field waveform observation of the seismic source. We have developed an inversion method which enables the recovery of an earthquake's mechanism and centroid coordinates from such data. Our approach is identical to that of the 'classical' Centroid-Moment Tensor (CMT) algorithm, except that we forward model the seismic wavefield using a method that is amenable to the efficient computation of synthetic GPS seismograms and their partial derivatives. We demonstrate the validity of our approach by calculating CMT solutions using 1 Hz GPS data for two recent earthquakes in Japan. These results are in good agreement with independently determined source models of these events. With wider availability of data, we envisage the CMT algorithm providing a tool for the systematic inversion of GPS waveforms, as is already the case for teleseismic data. Furthermore, this general inversion method could equally be applied to other near-field earthquake observations such as those made using accelerometers. [ABSTRACT FROM AUTHOR]

SUMMARY What makes a seismogram look like a seismogram? Seismic data sets generally contain waveforms sharing some set of visual characteristics and features-indeed, seismologists routinely exploit this when performing quality control 'by hand'. Understanding and harnessing these characteristics offers the prospect of a deeper understanding of seismic waveforms, and opens up many potential new techniques for processing and working with data. In addition, the fact that certain features are shared between waveforms suggests that it may be possible to transform the data away from the time domain, and represent the same information using fewer parameters. If so, this would be a significant step towards making fully non-linear tomographic inversions computationally tractable. Hinton & Salakhutdinov showed that a particular class of neural network, termed 'autoencoder networks', may be used to find lower-dimensional encodings of complex binary data sets. Here, we adapt their work to the continuous case to allow the use of autoencoders for seismic waveforms, and offer a demonstration in which we compress 512-point waveforms to 32-element encodings. We also demonstrate that the mapping from data to encoding space, and its inverse, are well behaved, as required for many applications. Finally, we sketch a number of potential applications of the technique, which we hope will be of practical interest across all seismological disciplines, and beyond. [ABSTRACT FROM AUTHOR]

The ability to handle large amounts of data automatically is essential for any major tomographic inversion. As part of this process, it is necessary to differentiate between high-quality seismograms, and those that are unusable due to noise or other errors. This quality assessment is traditionally made visually; however, the sheer quantity of data in a modern tomographic data set makes this approach unfeasible. It is therefore necessary to develop techniques for automating this quality assessment process. We demonstrate that a simple neural network, trained to recognize the frequency-domain characteristics of high- and low-quality data, can successfully distinguish the two classes in unseen data. We demonstrate that the resulting clean data sets are of sufficient quality to allow full-waveform determination of event focal mechanisms and hypocentral parameters. The process we outline allows the rapid creation of a high-quality data set for seismic tomography. Depending on application, this may be suitable for use without further refinement. In some circumstances, a further visual inspection may remain desirable to ensure the data set is noise-free; however, a significant benefit will still derive from the reduction in number of traces to be examined. This will enable full-waveform inversion using significantly larger data sets than has hitherto been possible. The selection strategy relies only on measurements made from the seismogram, and on rough estimates of hypocentral location—the final data set does not depend on any a priori assumptions regarding earth structure or wave propagation. Our focus has been on data selection for seismic tomography, but the approach is general and may find application across a wide range of seismic investigations. An automated system is of interest wherever large data sets must be handled, or where time is of the essence—such as in earthquake hazard assessment. [ABSTRACT FROM AUTHOR]

To perform seismic tomography, accurate determinations of event locations and focal mechanisms are required. These are usually obtained prior to tomographic inversion; often, little attention is paid to the earth model used for their determination. We show that an imprint of this model is found in the model recovered after tomographic inversion. To reduce this problem, it is important to recalculate earthquake source parameters as the inversion proceeds; synthetic tests suggest that this yields a better correspondence between recovered and true models. However, alternate source and structure inversions lead to a slow rate of convergence, and significant errors remain. We therefore propose combining source and structure inversion into a single inverse problem, and present an efficient algorithm to do this. We demonstrate that this reduces the number of iterations required to achieve a given accuracy; in our experiments, we observe a fourfold improvement on alternate inversions. We focus on full-waveform inversions for both source and structure, although the methods presented are general and should be applicable to other techniques. [ABSTRACT FROM AUTHOR]

We propose a new approach to measuring the agreement between two oscillatory time-series, such as seismic waveforms, and demonstrate that it can be used effectively in inverse problems. Our approach is based on Optimal Transport theory and the Wasserstein distance, with a novel transformation of the time-series to ensure that necessary normalization and positivity conditions are met. Our measure is differentiable, and can readily be used within an optimization framework. We demonstrate performance with a variety of synthetic examples, including seismic source inversion, and observe substantially better convergence properties than achieved with conventional L 2 misfits. We also briefly discuss the relationship between Optimal Transport and Bayesian inference. [ABSTRACT FROM AUTHOR]

We apply Hamilton's principle to obtain the exact equations of motion for an elastic planet that is rotating, self-gravitating and comprises both fluid and solid regions. This variational problem is complicated by the occurrence of tangential slip at fluid--solid boundaries, but we show how this can be accommodated both directly and using the method of Lagrange multipliers. A novelty of our approach is that the planet's motion is described relative to an arbitrary reference configuration, with this generality offering advantages for numerical calculations. In particular, aspherical topography on the free surface or internal boundaries of the planet's equilibrium configuration can be converted exactly into effective volumetric heterogeneities within a geometrically spherical reference body by applying a suitable particle relabelling transformation. The theory is then specialized to consider the linearized motion of a planet about a steadily rotating equilibrium configuration, with these results having applications to normal mode coupling calculations used within studies of long-period seismology, tidal deformation and related fields. In particular, we explain how our new theory will, for the first time, allow aspherical boundary topography to be incorporated exactly within such coupling calculations. [ABSTRACT FROM AUTHOR]

Strongelectron correlation within a quasi-spin model of chromophoreswas recently shown to enhance exciton energy transfer significantly.Here we investigate how the modulation of the electronic structureof the chromophores by chemical substitution can enhance energy-transferefficiency. Unlike previous work that does not consider the directeffect of the electronic structure on exciton dynamics, we add chemicalsubstituents to the fluorone dimer to study the effect of electron-donatingand electron-withdrawing substituents on exciton energy transfer.The exciton dynamics are studied from the solution of a quantum Liouvilleequation for an open system whose model Hamiltonian is derived fromexcited-state electronic structure calculations. Both van der Waalsenergies and coupling energies, arising from the Hellmann–Feynmanforce generated upon transferring the dimers from infinity to a finiteseparation, are built into the model Hamiltonian. Though these twoeffects are implicitly treated in dipole-based models, their explicitand separate treatment as discussed here is critical to forging thecorrect connection with the electronic structure calculations. Wefind that the addition of electron-donating substituents to the fluoronesystem results in an increase in exciton-transfer rates by factorsranging from 1.3–1.9. The computed oscillator strength is consistentwith the recent experimental results on a larger heterodimer systemcontaining fluorone. The oscillator strength increases with the additionof electron-donating substituents. Our results indicate that the studyof chromophore networks via electronic structure will help in thefuture design of efficient synthetic light-harvesting systems. [ABSTRACT FROM AUTHOR]