In machine learning models, the estimation of errors is often complex due to distribution bias, particularly in spatial data such as those found in environmental studies. We introduce an approach based on the ideas of importance sampling to obtain an unbiased estimate of the target error. By taking into account difference between desirable error and available data, our method reweights errors at each sample point and neutralizes the shift. Importance sampling technique and kernel density estimation were used for reweighteing. We validate the effectiveness of our approach using artificial data that resemble real-world spatial datasets. Our findings demonstrate advantages of the proposed approach for the estimation of the target error, offering a solution to a distribution shift problem. Overall error of predictions dropped from 7% to just 2% and it gets smaller for larger samples.
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Deriving closed-form, analytical expressions for reduced-order models, and judiciously choosing the closures leading to them, has long been the strategy of choice for studying phase- and noise-induced transitions for agent-based models (ABMs). In this paper, we propose a data-driven framework that pinpoints phase transitions for an ABM in its mean-field limit, using a smaller number of variables than traditional closed-form models. To this end, we use the manifold learning algorithm Diffusion Maps to identify a parsimonious set of data-driven latent variables, and show that they are in one-to-one correspondence with the expected theoretical order parameter of the ABM. We then utilize a deep learning framework to obtain a conformal reparametrization of the data-driven coordinates that facilitates, in our example, the identification of a single parameter-dependent ODE in these coordinates. We identify this ODE through a residual neural network inspired by a numerical integration scheme (forward Euler). We then use the identified ODE -enabled through an odd symmetry transformation- to construct the bifurcation diagram exhibiting the phase transition.
Stress prediction in porous materials and structures is challenging due to the high computational cost associated with direct numerical simulations. Convolutional Neural Network (CNN) based architectures have recently been proposed as surrogates to approximate and extrapolate the solution of such multiscale simulations. These methodologies are usually limited to 2D problems due to the high computational cost of 3D voxel based CNNs. We propose a novel geometric learning approach based on a Graph Neural Network (GNN) that efficiently deals with three-dimensional problems by performing convolutions over 2D surfaces only. Following our previous developments using pixel-based CNN, we train the GNN to automatically add local fine-scale stress corrections to an inexpensively computed coarse stress prediction in the porous structure of interest. Our method is Bayesian and generates densities of stress fields, from which credible intervals may be extracted. As a second scientific contribution, we propose to improve the extrapolation ability of our network by deploying a strategy of online physics-based corrections. Specifically, we condition the posterior predictions of our probabilistic predictions to satisfy partial equilibrium at the microscale, at the inference stage. This is done using an Ensemble Kalman algorithm, to ensure tractability of the Bayesian conditioning operation. We show that this innovative methodology allows us to alleviate the effect of undesirable biases observed in the outputs of the uncorrected GNN, and improves the accuracy of the predictions in general.
Computer model calibration involves using partial and imperfect observations of the real world to learn which values of a model's input parameters lead to outputs that are consistent with real-world observations. When calibrating models with high-dimensional output (e.g. a spatial field), it is common to represent the output as a linear combination of a small set of basis vectors. Often, when trying to calibrate to such output, what is important to the credibility of the model is that key emergent physical phenomena are represented, even if not faithfully or in the right place. In these cases, comparison of model output and data in a linear subspace is inappropriate and will usually lead to poor model calibration. To overcome this, we present kernel-based history matching (KHM), generalising the meaning of the technique sufficiently to be able to project model outputs and observations into a higher-dimensional feature space, where patterns can be compared without their location necessarily being fixed. We develop the technical methodology, present an expert-driven kernel selection algorithm, and then apply the techniques to the calibration of boundary layer clouds for the French climate model IPSL-CM.
The joint analysis of multimodal neuroimaging data is critical in the field of brain research because it reveals complex interactive relationships between neurobiological structures and functions. In this study, we focus on investigating the effects of structural imaging (SI) features, including white matter micro-structure integrity (WMMI) and cortical thickness, on the whole brain functional connectome (FC) network. To achieve this goal, we propose a network-based vector-on-matrix regression model to characterize the FC-SI association patterns. We have developed a novel multi-level dense bipartite and clique subgraph extraction method to identify which subsets of spatially specific SI features intensively influence organized FC sub-networks. The proposed method can simultaneously identify highly correlated structural-connectomic association patterns and suppress false positive findings while handling millions of potential interactions. We apply our method to a multimodal neuroimaging dataset of 4,242 participants from the UK Biobank to evaluate the effects of whole-brain WMMI and cortical thickness on the resting-state FC. The results reveal that the WMMI on corticospinal tracts and inferior cerebellar peduncle significantly affect functional connections of sensorimotor, salience, and executive sub-networks with an average correlation of 0.81 (p<0.001).
This work presents a comparative study to numerically compute impulse approximate controls for parabolic equations with various boundary conditions. Theoretical controllability results have been recently investigated using a logarithmic convexity estimate at a single time based on a Carleman commutator approach. We propose a numerical algorithm for computing the impulse controls with minimal $L^2$-norms by adapting a penalized Hilbert Uniqueness Method (HUM) combined with a Conjugate Gradient (CG) method. We consider static boundary conditions (Dirichlet and Neumann) and dynamic boundary conditions. Some numerical experiments based on our developed algorithm are given to validate and compare the theoretical impulse controllability results.
Conformal inference is a fundamental and versatile tool that provides distribution-free guarantees for many machine learning tasks. We consider the transductive setting, where decisions are made on a test sample of $m$ new points, giving rise to $m$ conformal $p$-values. {While classical results only concern their marginal distribution, we show that their joint distribution follows a P\'olya urn model, and establish a concentration inequality for their empirical distribution function.} The results hold for arbitrary exchangeable scores, including {\it adaptive} ones that can use the covariates of the test+calibration samples at training stage for increased accuracy. We demonstrate the usefulness of these theoretical results through uniform, in-probability guarantees for two machine learning tasks of current interest: interval prediction for transductive transfer learning and novelty detection based on two-class classification.
Deep learning's immense capabilities are often constrained by the complexity of its models, leading to an increasing demand for effective sparsification techniques. Bayesian sparsification for deep learning emerges as a crucial approach, facilitating the design of models that are both computationally efficient and competitive in terms of performance across various deep learning applications. The state-of-the-art -- in Bayesian sparsification of deep neural networks -- combines structural shrinkage priors on model weights with an approximate inference scheme based on stochastic variational inference. However, model inversion of the full generative model is exceptionally computationally demanding, especially when compared to standard deep learning of point estimates. In this context, we advocate for the use of Bayesian model reduction (BMR) as a more efficient alternative for pruning of model weights. As a generalization of the Savage-Dickey ratio, BMR allows a post-hoc elimination of redundant model weights based on the posterior estimates under a straightforward (non-hierarchical) generative model. Our comparative study highlights the advantages of the BMR method relative to established approaches based on hierarchical horseshoe priors over model weights. We illustrate the potential of BMR across various deep learning architectures, from classical networks like LeNet to modern frameworks such as Vision Transformers and MLP-Mixers.
A novel spatial autoregressive model for panel data is introduced, which incorporates multilayer networks and accounts for time-varying relationships. Moreover, the proposed approach allows the structural variance to evolve smoothly over time and enables the analysis of shock propagation in terms of time-varying spillover effects. The framework is applied to analyse the dynamics of international relationships among the G7 economies and their impact on stock market returns and volatilities. The findings underscore the substantial impact of cooperative interactions and highlight discernible disparities in network exposure across G7 nations, along with nuanced patterns in direct and indirect spillover effects.
We address speech enhancement based on variational autoencoders, which involves learning a speech prior distribution in the time-frequency (TF) domain. A zero-mean complex-valued Gaussian distribution is usually assumed for the generative model, where the speech information is encoded in the variance as a function of a latent variable. In contrast to this commonly used approach, we propose a weighted variance generative model, where the contribution of each spectrogram time-frame in parameter learning is weighted. We impose a Gamma prior distribution on the weights, which would effectively lead to a Student's t-distribution instead of Gaussian for speech generative modeling. We develop efficient training and speech enhancement algorithms based on the proposed generative model. Our experimental results on spectrogram auto-encoding and speech enhancement demonstrate the effectiveness and robustness of the proposed approach compared to the standard unweighted variance model.
Large learning rates, when applied to gradient descent for nonconvex optimization, yield various implicit biases including the edge of stability (Cohen et al., 2021), balancing (Wang et al., 2022), and catapult (Lewkowycz et al., 2020). These phenomena cannot be well explained by classical optimization theory. Though significant theoretical progress has been made in understanding these implicit biases, it remains unclear for which objective functions would they occur. This paper provides an initial step in answering this question, namely that these implicit biases are in fact various tips of the same iceberg. They occur when the objective function of optimization has some good regularity, which, in combination with a provable preference of large learning rate gradient descent for moving toward flatter regions, results in these nontrivial dynamical phenomena. To establish this result, we develop a new global convergence theory under large learning rates, for a family of nonconvex functions without globally Lipschitz continuous gradient, which was typically assumed in existing convergence analysis. A byproduct is the first non-asymptotic convergence rate bound for large-learning-rate gradient descent optimization of nonconvex functions. We also validate our theory with experiments on neural networks, where different losses, activation functions, and batch normalization all can significantly affect regularity and lead to very different training dynamics.
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