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Algebraic varieties are the geometric shapes defined by systems of polynomial equations; they are ubiquitous across mathematics and science. Amongst these algebraic varieties are Q-Fano varieties: positively curved shapes which have Q-factorial terminal singularities. Q-Fano varieties are of fundamental importance in geometry as they are "atomic pieces" of more complex shapes - the process of breaking a shape into simpler pieces in this sense is called the Minimal Model Programme. Despite their importance, the classification of Q-Fano varieties remains unknown. In this paper we demonstrate that machine learning can be used to understand this classification. We focus on 8-dimensional positively-curved algebraic varieties that have toric symmetry and Picard rank 2, and develop a neural network classifier that predicts with 95% accuracy whether or not such an algebraic variety is Q-Fano. We use this to give a first sketch of the landscape of Q-Fanos in dimension 8. How the neural network is able to detect Q-Fano varieties with such accuracy remains mysterious, and hints at some deep mathematical theory waiting to be uncovered. Furthermore, when visualised using the quantum period, an invariant that has played an important role in recent theoretical developments, we observe that the classification as revealed by ML appears to fall within a bounded region, and is stratified by the Fano index. This suggests that it may be possible to state and prove conjectures on completeness in the future. Inspired by the ML analysis, we formulate and prove a new global combinatorial criterion for a positively curved toric variety of Picard rank 2 to have terminal singularities. Together with the first sketch of the landscape of Q-Fanos in higher dimensions, this gives new evidence that machine learning can be an essential tool in developing mathematical conjectures and accelerating theoretical discovery.

Question answering methods are well-known for leveraging data bias, such as the language prior in visual question answering and the position bias in machine reading comprehension (extractive question answering). Current debiasing methods often come at the cost of significant in-distribution performance to achieve favorable out-of-distribution generalizability, while non-debiasing methods sacrifice a considerable amount of out-of-distribution performance in order to obtain high in-distribution performance. Therefore, it is challenging for them to deal with the complicated changing real-world situations. In this paper, we propose a simple yet effective novel loss function with adaptive loose optimization, which seeks to make the best of both worlds for question answering. Our main technical contribution is to reduce the loss adaptively according to the ratio between the previous and current optimization state on mini-batch training data. This loose optimization can be used to prevent non-debiasing methods from overlearning data bias while enabling debiasing methods to maintain slight bias learning. Experiments on the visual question answering datasets, including VQA v2, VQA-CP v1, VQA-CP v2, GQA-OOD, and the extractive question answering dataset SQuAD demonstrate that our approach enables QA methods to obtain state-of-the-art in- and out-of-distribution performance in most cases. The source code has been released publicly in \url{//github.com/reml-group/ALO}.

A convincing feature of least-squares finite element methods is the built-in a posteriori error estimator for any conforming discretization. In order to generalize this property to discontinuous finite element ansatz functions, this paper introduces a least-squares principle on piecewise Sobolev functions for the solution of the Poisson model problem in 2D with mixed boundary conditions. It allows for fairly general discretizations including standard piecewise polynomial ansatz spaces on triangular and polygonal meshes. The presented scheme enforces the interelement continuity of the piecewise polynomials by additional least-squares residuals. A side condition on the normal jumps of the flux variable requires a vanishing integral mean and enables a natural weighting of the jump in the least-squares functional in terms of the mesh size. This avoids over-penalization with additional regularity assumptions on the exact solution as usually present in the literature on discontinuous LSFEM. The proof of the built-in a posteriori error estimation for the over-penalized scheme is presented as well. All results in this paper are robust with respect to the size of the domain guaranteed by a suitable weighting of the residuals in the least-squares functional. Numerical experiments exhibit optimal convergence rates of the adaptive mesh-refining algorithm for various polynomial degrees.

This contribution introduces a model order reduction approach for an advection-reaction problem with a parametrized reaction function. The underlying discretization uses an ultraweak formulation with an $L^2$-like trial space and an 'optimal' test space as introduced by Demkowicz et al. This ensures the stability of the discretization and in addition allows for a symmetric reformulation of the problem in terms of a dual solution which can also be interpreted as the normal equations of an adjoint least-squares problem. Classic model order reduction techniques can then be applied to the space of dual solutions which also immediately gives a reduced primal space. We show that the necessary computations do not require the reconstruction of any primal solutions and can instead be performed entirely on the space of dual solutions. We prove exponential convergence of the Kolmogorov $N$-width and show that a greedy algorithm produces quasi-optimal approximation spaces for both the primal and the dual solution space. Numerical experiments based on the benchmark problem of a catalytic filter confirm the applicability of the proposed method.

In this paper, a linear second order numerical scheme is developed and investigated for the Allen-Cahn equation with a general positive mobility. In particular, our fully discrete scheme is mainly constructed based on the Crank-Nicolson formula for temporal discretization and the central finite difference method for spatial approximation, and two extra stabilizing terms are also introduced for the purpose of improving numerical stability. The proposed scheme is shown to unconditionally preserve the maximum bound principle (MBP) under mild restrictions on the stabilization parameters, which is of practical importance for achieving good accuracy and stability simultaneously. With the help of uniform boundedness of the numerical solutions due to MBP, we then successfully derive $H^{1}$-norm and $L^{\infty}$-norm error estimates for the Allen-Cahn equation with a constant and a variable mobility, respectively. Moreover, the energy stability of the proposed scheme is also obtained in the sense that the discrete free energy is uniformly bounded by the one at the initial time plus a {\color{black}constant}. Finally, some numerical experiments are carried out to verify the theoretical results and illustrate the performance of the proposed scheme with a time adaptive strategy.

The scaled boundary finite element method (SBFEM) has recently been employed as an efficient means to model three-dimensional structures, in particular when the geometry is provided as a voxel-based image. To this end, an octree decomposition of the computational domain is deployed and each cubic cell is treated as an SBFEM subdomain. The surfaces of each subdomain are discretized in the finite element sense. We improve on this idea by combining the semi-analytical concept of the SBFEM with certain transition elements on the subdomains' surfaces. Thus, we avoid the triangulation of surfaces employed in previous works and consequently reduce the number of surface elements and degrees of freedom. In addition, these discretizations allow coupling elements of arbitrary order such that local p-refinement can be achieved straightforwardly.

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).

Causal representation learning algorithms discover lower-dimensional representations of data that admit a decipherable interpretation of cause and effect; as achieving such interpretable representations is challenging, many causal learning algorithms utilize elements indicating prior information, such as (linear) structural causal models, interventional data, or weak supervision. Unfortunately, in exploratory causal representation learning, such elements and prior information may not be available or warranted. Alternatively, scientific datasets often have multiple modalities or physics-based constraints, and the use of such scientific, multimodal data has been shown to improve disentanglement in fully unsupervised settings. Consequently, we introduce a causal representation learning algorithm (causalPIMA) that can use multimodal data and known physics to discover important features with causal relationships. Our innovative algorithm utilizes a new differentiable parametrization to learn a directed acyclic graph (DAG) together with a latent space of a variational autoencoder in an end-to-end differentiable framework via a single, tractable evidence lower bound loss function. We place a Gaussian mixture prior on the latent space and identify each of the mixtures with an outcome of the DAG nodes; this novel identification enables feature discovery with causal relationships. Tested against a synthetic and a scientific dataset, our results demonstrate the capability of learning an interpretable causal structure while simultaneously discovering key features in a fully unsupervised setting.

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.