Pointwise divergence free velocity field approximations of the Stokes system are gaining popularity due to their necessity in precise modelling of physical flow phenomena. Several methods have been designed to satisfy this requirement; however, these typically come at a greater cost when compared with standard conforming methods, for example, because of the complex implementation and development of specialized finite element bases. Motivated by the desire to mitigate these issues for 2D simulations, we present a $C^0$-interior penalty Galerkin (IPG) discretization of the Stokes system in the stream function formulation. In order to preserve a spatially varying viscosity this approach does not yield the standard and well known biharmonic problem. We further employ the so-called robust interior penalty Galerkin (RIPG) method; stability and convergence analysis of the proposed scheme is undertaken. The former, which involves deriving a bound on the interior penalty parameter is particularly useful to address the $\mathcal{O}(h^{-4})$ growth in the condition number of the discretized operator. Numerical experiments confirming the optimal convergence of the proposed method are undertaken. Comparisons with thermally driven buoyancy mantle convection model benchmarks are presented.
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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.
Next Point-of-Interest (POI) recommendation is a critical task in location-based services that aim to provide personalized suggestions for the user's next destination. Previous works on POI recommendation have laid focused on modeling the user's spatial preference. However, existing works that leverage spatial information are only based on the aggregation of users' previous visited positions, which discourages the model from recommending POIs in novel areas. This trait of position-based methods will harm the model's performance in many situations. Additionally, incorporating sequential information into the user's spatial preference remains a challenge. In this paper, we propose Diff-POI: a Diffusion-based model that samples the user's spatial preference for the next POI recommendation. Inspired by the wide application of diffusion algorithm in sampling from distributions, Diff-POI encodes the user's visiting sequence and spatial character with two tailor-designed graph encoding modules, followed by a diffusion-based sampling strategy to explore the user's spatial visiting trends. We leverage the diffusion process and its reversed form to sample from the posterior distribution and optimized the corresponding score function. We design a joint training and inference framework to optimize and evaluate the proposed Diff-POI. Extensive experiments on four real-world POI recommendation datasets demonstrate the superiority of our Diff-POI over state-of-the-art baseline methods. Further ablation and parameter studies on Diff-POI reveal the functionality and effectiveness of the proposed diffusion-based sampling strategy for addressing the limitations of existing methods.
The study of robustness has received much attention due to its inevitability in data-driven settings where many systems face uncertainty. One such example of concern is Bayesian Optimization (BO), where uncertainty is multi-faceted, yet there only exists a limited number of works dedicated to this direction. In particular, there is the work of Kirschner et al. (2020), which bridges the existing literature of Distributionally Robust Optimization (DRO) by casting the BO problem from the lens of DRO. While this work is pioneering, it admittedly suffers from various practical shortcomings such as finite contexts assumptions, leaving behind the main question Can one devise a computationally tractable algorithm for solving this DRO-BO problem? In this work, we tackle this question to a large degree of generality by considering robustness against data-shift in $\varphi$-divergences, which subsumes many popular choices, such as the $\chi^2$-divergence, Total Variation, and the extant Kullback-Leibler (KL) divergence. We show that the DRO-BO problem in this setting is equivalent to a finite-dimensional optimization problem which, even in the continuous context setting, can be easily implemented with provable sublinear regret bounds. We then show experimentally that our method surpasses existing methods, attesting to the theoretical results.
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).
The eigenvalue decomposition (EVD) of (a batch of) Hermitian matrices of order two has a role in many numerical algorithms, of which the one-sided Jacobi method for the singular value decomposition (SVD) is the prime example. In this paper the batched EVD is vectorized, with a vector-friendly data layout and the AVX-512 SIMD instructions of Intel CPUs, alongside other key components of a real and a complex OpenMP-parallel Jacobi-type SVD method, inspired by the sequential xGESVJ routines from LAPACK. These vectorized building blocks should be portable to other platforms that support similar vector operations. Unconditional numerical reproducibility is guaranteed for the batched EVD, sequential or threaded, and for the column transformations, that are, like the scaled dot-products, presently sequential but can be threaded if nested parallelism is desired. No avoidable overflow of the results can occur with the proposed EVD or the whole SVD. The measured accuracy of the proposed EVD often surpasses that of the xLAEV2 routines from LAPACK. While the batched EVD outperforms the matching sequence of xLAEV2 calls, speedup of the parallel SVD is modest but can be improved and is already beneficial with enough threads. Regardless of their number, the proposed SVD method gives identical results, but of somewhat lower accuracy than xGESVJ.
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.
We construct a bipartite generalization of Alon and Szegedy's nearly orthogonal vectors, thereby obtaining strong bounds for several extremal problems involving the Lov\'asz theta function, vector chromatic number, minimum semidefinite rank, nonnegative rank, and extension complexity of polytopes. In particular, we derive some general lower bounds for the vector chromatic number which may be of independent interest.
We introduce and analyse a family of hash and predicate functions that are more likely to produce collisions for small reducible configurations of vectors. These may offer practical improvements to lattice sieving for short vectors. In particular, in one asymptotic regime the family exhibits significantly different convergent behaviour than existing hash functions and predicates.
This paper reexamines the research on out-of-distribution (OOD) robustness in the field of NLP. We find that the distribution shift settings in previous studies commonly lack adequate challenges, hindering the accurate evaluation of OOD robustness. To address these issues, we propose a benchmark construction protocol that ensures clear differentiation and challenging distribution shifts. Then we introduce BOSS, a Benchmark suite for Out-of-distribution robustneSS evaluation covering 5 tasks and 20 datasets. Based on BOSS, we conduct a series of experiments on pre-trained language models for analysis and evaluation of OOD robustness. First, for vanilla fine-tuning, we examine the relationship between in-distribution (ID) and OOD performance. We identify three typical types that unveil the inner learning mechanism, which could potentially facilitate the forecasting of OOD robustness, correlating with the advancements on ID datasets. Then, we evaluate 5 classic methods on BOSS and find that, despite exhibiting some effectiveness in specific cases, they do not offer significant improvement compared to vanilla fine-tuning. Further, we evaluate 5 LLMs with various adaptation paradigms and find that when sufficient ID data is available, fine-tuning domain-specific models outperform LLMs on ID examples significantly. However, in the case of OOD instances, prioritizing LLMs with in-context learning yields better results. We identify that both fine-tuned small models and LLMs face challenges in effectively addressing downstream tasks. The code is public at \url{//github.com/lifan-yuan/OOD_NLP}.
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