We present a machine-learning strategy for finite element analysis of solid mechanics wherein we replace complex portions of a computational domain with a data-driven surrogate. In the proposed strategy, we decompose a computational domain into an "outer" coarse-scale domain that we resolve using a finite element method (FEM) and an "inner" fine-scale domain. We then develop a machine-learned (ML) model for the impact of the inner domain on the outer domain. In essence, for solid mechanics, our machine-learned surrogate performs static condensation of the inner domain degrees of freedom. This is achieved by learning the map from (virtual) displacements on the inner-outer domain interface boundary to forces contributed by the inner domain to the outer domain on the same interface boundary. We consider two such mappings, one that directly maps from displacements to forces without constraints, and one that maps from displacements to forces by virtue of learning a symmetric positive semi-definite (SPSD) stiffness matrix. We demonstrate, in a simplified setting, that learning an SPSD stiffness matrix results in a coarse-scale problem that is well-posed with a unique solution. We present numerical experiments on several exemplars, ranging from finite deformations of a cube to finite deformations with contact of a fastener-bushing geometry. We demonstrate that enforcing an SPSD stiffness matrix is critical for accurate FEM-ML coupled simulations, and that the resulting methods can accurately characterize out-of-sample loading configurations with significant speedups over the standard FEM simulations.
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This study presents a comparative analysis of three predictive models with an increasing degree of flexibility: hidden dynamic geostatistical models (HDGM), generalised additive mixed models (GAMM), and the random forest spatiotemporal kriging models (RFSTK). These models are evaluated for their effectiveness in predicting PM$_{2.5}$ concentrations in Lombardy (North Italy) from 2016 to 2020. Despite differing methodologies, all models demonstrate proficient capture of spatiotemporal patterns within air pollution data with similar out-of-sample performance. Furthermore, the study delves into station-specific analyses, revealing variable model performance contingent on localised conditions. Model interpretation, facilitated by parametric coefficient analysis and partial dependence plots, unveils consistent associations between predictor variables and PM$_{2.5}$ concentrations. Despite nuanced variations in modelling spatiotemporal correlations, all models effectively accounted for the underlying dependence. In summary, this study underscores the efficacy of conventional techniques in modelling correlated spatiotemporal data, concurrently highlighting the complementary potential of Machine Learning and classical statistical approaches.
This study presents an importance sampling formulation based on adaptively relaxing parameters from the indicator function and/or the probability density function. The formulation embodies the prevalent mathematical concept of relaxing a complex problem into a sequence of progressively easier sub-problems. Due to the flexibility in constructing relaxation parameters, relaxation-based importance sampling provides a unified framework for various existing variance reduction techniques, such as subset simulation, sequential importance sampling, and annealed importance sampling. More crucially, the framework lays the foundation for creating new importance sampling strategies, tailoring to specific applications. To demonstrate this potential, two importance sampling strategies are proposed. The first strategy couples annealed importance sampling with subset simulation, focusing on low-dimensional problems. The second strategy aims to solve high-dimensional problems by leveraging spherical sampling and scaling techniques. Both methods are desirable for fragility analysis in performance-based engineering, as they can produce the entire fragility surface in a single run of the sampling algorithm. Three numerical examples, including a 1000-dimensional stochastic dynamic problem, are studied to demonstrate the proposed methods.
We propose reinforcement learning to control the dynamical self-assembly of the dodecagonal quasicrystal (DDQC) from patchy particles. The patchy particles have anisotropic interactions with other particles and form DDQC. However, their structures at steady states are significantly influenced by the kinetic pathways of their structural formation. We estimate the best policy of temperature control trained by the Q-learning method and demonstrate that we can generate DDQC with few defects using the estimated policy. The temperature schedule obtained by reinforcement learning can reproduce the desired structure more efficiently than the conventional pre-fixed temperature schedule, such as annealing. To clarify the success of the learning, we also analyse a simple model describing the kinetics of structural changes through the motion in a triple-well potential. We have found that reinforcement learning autonomously discovers the critical temperature at which structural fluctuations enhance the chance of forming a globally stable state. The estimated policy guides the system toward the critical temperature to assist the formation of DDQC.
While several previous studies have devised methods for segmentation of polyps, most of these methods are not rigorously assessed on multi-center datasets. Variability due to appearance of polyps from one center to another, difference in endoscopic instrument grades, and acquisition quality result in methods with good performance on in-distribution test data, and poor performance on out-of-distribution or underrepresented samples. Unfair models have serious implications and pose a critical challenge to clinical applications. We adapt an implicit bias mitigation method which leverages Bayesian epistemic uncertainties during training to encourage the model to focus on underrepresented sample regions. We demonstrate the potential of this approach to improve generalisability without sacrificing state-of-the-art performance on a challenging multi-center polyp segmentation dataset (PolypGen) with different centers and image modalities.
When students and users of statistical methods first learn about regression analysis there is an emphasis on the technical details of models and estimation methods that invariably runs ahead of the purposes for which these models might be used. More broadly, statistics is widely understood to provide a body of techniques for "modelling data", underpinned by what we describe as the "true model myth", according to which the task of the statistician/data analyst is to build a model that closely approximates the true data generating process. By way of our own historical examples and a brief review of mainstream clinical research journals, we describe how this perspective leads to a range of problems in the application of regression methods, including misguided "adjustment" for covariates, misinterpretation of regression coefficients and the widespread fitting of regression models without a clear purpose. We then outline an alternative approach to the teaching and application of regression methods, which begins by focussing on clear definition of the substantive research question within one of three distinct types: descriptive, predictive, or causal. The simple univariable regression model may be introduced as a tool for description, while the development and application of multivariable regression models should proceed differently according to the type of question. Regression methods will no doubt remain central to statistical practice as they provide a powerful tool for representing variation in a response or outcome variable as a function of "input" variables, but their conceptualisation and usage should follow from the purpose at hand.
We present a learning based framework for mesh quality improvement on unstructured triangular and quadrilateral meshes. Our model learns to improve mesh quality according to a prescribed objective function purely via self-play reinforcement learning with no prior heuristics. The actions performed on the mesh are standard local and global element operations. The goal is to minimize the deviation of the node degrees from their ideal values, which in the case of interior vertices leads to a minimization of irregular nodes.
G\'acs' coarse-grained algorithmic entropy leverages universal computation to quantify the information content of any given physical state. Unlike the Boltzmann and Shannon-Gibbs entropies, it requires no prior commitment to macrovariables or probabilistic ensembles. Whereas earlier work had made loose connections between the entropy of thermodynamic systems and information-processing systems, the algorithmic entropy formally unifies them both. After adapting G\'acs' definition to Markov processes, we prove a very general second law of thermodynamics, and discuss its advantages over previous formulations. Finally, taking inspiration from Maxwell's demon, we model an information engine powered by compressible data.
It is crucial to detect when an instance lies downright too far from the training samples for the machine learning model to be trusted, a challenge known as out-of-distribution (OOD) detection. For neural networks, one approach to this task consists of learning a diversity of predictors that all can explain the training data. This information can be used to estimate the epistemic uncertainty at a given newly observed instance in terms of a measure of the disagreement of the predictions. Evaluation and certification of the ability of a method to detect OOD require specifying instances which are likely to occur in deployment yet on which no prediction is available. Focusing on regression tasks, we choose a simple yet insightful model for this OOD distribution and conduct an empirical evaluation of the ability of various methods to discriminate OOD samples from the data. Moreover, we exhibit evidence that a diversity of parameters may fail to translate to a diversity of predictors. Based on the choice of an OOD distribution, we propose a new way of estimating the entropy of a distribution on predictors based on nearest neighbors in function space. This leads to a variational objective which, combined with the family of distributions given by a generative neural network, systematically produces a diversity of predictors that provides a robust way to detect OOD samples.
Most state-of-the-art machine learning techniques revolve around the optimisation of loss functions. Defining appropriate loss functions is therefore critical to successfully solving problems in this field. We present a survey of the most commonly used loss functions for a wide range of different applications, divided into classification, regression, ranking, sample generation and energy based modelling. Overall, we introduce 33 different loss functions and we organise them into an intuitive taxonomy. Each loss function is given a theoretical backing and we describe where it is best used. This survey aims to provide a reference of the most essential loss functions for both beginner and advanced machine learning practitioners.
We derive information-theoretic generalization bounds for supervised learning algorithms based on the information contained in predictions rather than in the output of the training algorithm. These bounds improve over the existing information-theoretic bounds, are applicable to a wider range of algorithms, and solve two key challenges: (a) they give meaningful results for deterministic algorithms and (b) they are significantly easier to estimate. We show experimentally that the proposed bounds closely follow the generalization gap in practical scenarios for deep learning.
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