This study introduces a two-scale Graph Neural Operator (GNO), namely, LatticeGraphNet (LGN), designed as a surrogate model for costly nonlinear finite-element simulations of three-dimensional latticed parts and structures. LGN has two networks: LGN-i, learning the reduced dynamics of lattices, and LGN-ii, learning the mapping from the reduced representation onto the tetrahedral mesh. LGN can predict deformation for arbitrary lattices, therefore the name operator. Our approach significantly reduces inference time while maintaining high accuracy for unseen simulations, establishing the use of GNOs as efficient surrogate models for evaluating mechanical responses of lattices and structures.
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Large-scale applications of Visual Place Recognition (VPR) require computationally efficient approaches. Further, a well-balanced combination of data-based and training-free approaches can decrease the required amount of training data and effort and can reduce the influence of distribution shifts between the training and application phases. This paper proposes a runtime and data-efficient hierarchical VPR pipeline that extends existing approaches and presents novel ideas. There are three main contributions: First, we propose Local Positional Graphs (LPG), a training-free and runtime-efficient approach to encode spatial context information of local image features. LPG can be combined with existing local feature detectors and descriptors and considerably improves the image-matching quality compared to existing techniques in our experiments. Second, we present Attentive Local SPED (ATLAS), an extension of our previous local features approach with an attention module that improves the feature quality while maintaining high data efficiency. The influence of the proposed modifications is evaluated in an extensive ablation study. Third, we present a hierarchical pipeline that exploits hyperdimensional computing to use the same local features as holistic HDC-descriptors for fast candidate selection and for candidate reranking. We combine all contributions in a runtime and data-efficient VPR pipeline that shows benefits over the state-of-the-art method Patch-NetVLAD on a large collection of standard place recognition datasets with 15$\%$ better performance in VPR accuracy, 54$\times$ faster feature comparison speed, and 55$\times$ less descriptor storage occupancy, making our method promising for real-world high-performance large-scale VPR in changing environments. Code will be made available with publication of this paper.
We study general coordinate-wise MCMC schemes (such as Metropolis-within-Gibbs samplers), which are commonly used to fit Bayesian non-conjugate hierarchical models. We relate their convergence properties to the ones of the corresponding (potentially not implementable) Gibbs sampler through the notion of conditional conductance. This allows us to study the performances of popular Metropolis-within-Gibbs schemes for non-conjugate hierarchical models, in high-dimensional regimes where both number of datapoints and parameters increase. Given random data-generating assumptions, we establish dimension-free convergence results, which are in close accordance with numerical evidences. Applications to Bayesian models for binary regression with unknown hyperparameters and discretely observed diffusions are also discussed. Motivated by such statistical applications, auxiliary results of independent interest on approximate conductances and perturbation of Markov operators are provided.
Quantum machine learning -- and specifically Variational Quantum Algorithms (VQAs) -- offers a powerful, flexible paradigm for programming near-term quantum computers, with applications in chemistry, metrology, materials science, data science, and mathematics. Here, one trains an ansatz, in the form of a parameterized quantum circuit, to accomplish a task of interest. However, challenges have recently emerged suggesting that deep ansatzes are difficult to train, due to flat training landscapes caused by randomness or by hardware noise. This motivates our work, where we present a variable structure approach to build ansatzes for VQAs. Our approach, called VAns (Variable Ansatz), applies a set of rules to both grow and (crucially) remove quantum gates in an informed manner during the optimization. Consequently, VAns is ideally suited to mitigate trainability and noise-related issues by keeping the ansatz shallow. We employ VAns in the variational quantum eigensolver for condensed matter and quantum chemistry applications, in the quantum autoencoder for data compression and in unitary compilation problems showing successful results in all cases.
The recent paper (IEEE Trans. IT 69, 1680) introduced an analytical method for calculating the channel capacity without the need for iteration. This method has certain limitations that restrict its applicability. Furthermore, the paper does not provide an explanation as to why the channel capacity can be solved analytically in this particular case. In order to broaden the scope of this method and address its limitations, we turn our attention to the reverse em-problem, proposed by Toyota (Information Geometry, 3, 1355 (2020)). This reverse em-problem involves iteratively applying the inverse map of the em iteration to calculate the channel capacity, which represents the maximum mutual information. However, several open problems remained unresolved in Toyota's work. To overcome these challenges, we formulate the reverse em-problem based on Bregman divergence and provide solutions to these open problems. Building upon these results, we transform the reverse em-problem into em-problems and derive a non-iterative formula for the reverse em-problem. This formula can be viewed as a generalization of the aforementioned analytical calculation method. Importantly, this derivation sheds light on the information geometrical structure underlying this special case. By effectively addressing the limitations of the previous analytical method and providing a deeper understanding of the underlying information geometrical structure, our work significantly expands the applicability of the proposed method for calculating the channel capacity without iteration.
In logistic regression modeling, Firth's modified estimator is widely used to address the issue of data separation, which results in the nonexistence of the maximum likelihood estimate. Firth's modified estimator can be formulated as a penalized maximum likelihood estimator in which Jeffreys' prior is adopted as the penalty term. Despite its widespread use in practice, the formal verification of the corresponding estimate's existence has not been established. In this study, we establish the existence theorem of Firth's modified estimate in binomial logistic regression models, assuming only the full column rankness of the design matrix. We also discuss other binomial regression models obtained through alternating link functions and prove the existence of similar penalized maximum likelihood estimates for such models.
Distillation is the task of replacing a complicated machine learning model with a simpler model that approximates the original [BCNM06,HVD15]. Despite many practical applications, basic questions about the extent to which models can be distilled, and the runtime and amount of data needed to distill, remain largely open. To study these questions, we initiate a general theory of distillation, defining PAC-distillation in an analogous way to PAC-learning [Val84]. As applications of this theory: (1) we propose new algorithms to extract the knowledge stored in the trained weights of neural networks -- we show how to efficiently distill neural networks into succinct, explicit decision tree representations when possible by using the ``linear representation hypothesis''; and (2) we prove that distillation can be much cheaper than learning from scratch, and make progress on characterizing its complexity.
This work presents a comparative review and classification between some well-known thermodynamically consistent models of hydrogel behavior in a large deformation setting, specifically focusing on solvent absorption/desorption and its impact on mechanical deformation and network swelling. The proposed discussion addresses formulation aspects, general mathematical classification of the governing equations, and numerical implementation issues based on the finite element method. The theories are presented in a unified framework demonstrating that, despite not being evident in some cases, all of them follow equivalent thermodynamic arguments. A detailed numerical analysis is carried out where Taylor-Hood elements are employed in the spatial discretization to satisfy the inf-sup condition and to prevent spurious numerical oscillations. The resulting discrete problems are solved using the FEniCS platform through consistent variational formulations, employing both monolithic and staggered approaches. We conduct benchmark tests on various hydrogel structures, demonstrating that major differences arise from the chosen volumetric response of the hydrogel. The significance of this choice is frequently underestimated in the state-of-the-art literature but has been shown to have substantial implications on the resulting hydrogel behavior.
In this paper, a class of high-order methods to numerically solve Functional Differential Equations with Piecewise Continuous Arguments (FDEPCAs) is discussed. The framework stems from the expansion of the vector field associated with the reference differential equation along the shifted and scaled Legendre polynomial orthonormal basis, working on a suitable extension of Hamiltonian Boundary Value Methods. Within the design of the methods, a proper generalization of the perturbation results coming from the field of ordinary differential equations is considered, with the aim of handling the case of FDEPCAs. The error analysis of the devised family of methods is performed, while a few numerical tests on Hamiltonian FDEPCAs are provided, to give evidence to the theoretical findings and show the effectiveness of the obtained resolution strategy.
This paper presents asymptotic results for the maximum likelihood and restricted maximum likelihood (REML) estimators within a two-way crossed mixed effect model as the sizes of the rows, columns, and cells tend to infinity. Under very mild conditions which do not require the assumption of normality, the estimators are proven to be asymptotically normal, possessing a structured covariance matrix. The growth rate for the number of rows, columns, and cells is unrestricted, whether considered pairwise or collectively.
Surrogate modelling techniques have seen growing attention in recent years when applied to both modelling and optimisation of industrial design problems. These techniques are highly relevant when assessing the performance of a particular design carries a high cost, as the overall cost can be mitigated via the construction of a model to be queried in lieu of the available high-cost source. The construction of these models can sometimes employ other sources of information which are both cheaper and less accurate. The existence of these sources however poses the question of which sources should be used when constructing a model. Recent studies have attempted to characterise harmful data sources to guide practitioners in choosing when to ignore a certain source. These studies have done so in a synthetic setting, characterising sources using a large amount of data that is not available in practice. Some of these studies have also been shown to potentially suffer from bias in the benchmarks used in the analysis. In this study, we present a characterisation of harmful low-fidelity sources using only the limited data available to train a surrogate model. We employ recently developed benchmark filtering techniques to conduct a bias-free assessment, providing objectively varied benchmark suites of different sizes for future research. Analysing one of these benchmark suites with the technique known as Instance Space Analysis, we provide an intuitive visualisation of when a low-fidelity source should be used and use this analysis to provide guidelines that can be used in an applied industrial setting.
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