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Minimization of cortical prediction errors has been considered a key computational goal of the cerebral cortex underlying perception, action and learning. However, it is still unclear how the cortex should form and use information about uncertainty in this process of prediction error minimization. Here we derive neural dynamics that minimize prediction errors under the assumption that cortical areas must not only predict the activity in other areas and sensory streams, but also jointly estimate the precision of their predictions. This results in a dynamic modulatory balancing of cortical streams based on context-dependent precision estimates. Moreover, the theory predicts the existence of cortical second-order errors, comparing estimated and actual precision, propagated through the cortical hierarchy alongside classical prediction errors. These second-order errors are used to learn weights of synapses responsible for precision estimation through an error-correcting synaptic learning rule. Finally, we propose a detailed mapping of the theory to cortical circuitry.

We discuss avoidance of sure loss and coherence results for semicopulas and standardized functions, i.e., for grounded, 1-increasing functions with value $1$ at $(1,1,\ldots, 1)$. We characterize the existence of a $k$-increasing $n$-variate function $C$ fulfilling $A\leq C\leq B$ for standardized $n$-variate functions $A,B$ and discuss the method for constructing this function. Our proofs also include procedures for extending functions on some countably infinite mesh to functions on the unit box. We provide a characterization when $A$ respectively $B$ coincides with the pointwise infimum respectively supremum of the set of all $k$-increasing $n$-variate functions $C$ fulfilling $A\leq C\leq B$.

PDDSparse is a new hybrid parallelisation scheme for solving large-scale elliptic boundary value problems on supercomputers, which can be described as a Feynman-Kac formula for domain decomposition. At its core lies a stochastic linear, sparse system for the solutions on the interfaces, whose entries are generated via Monte Carlo simulations. Assuming small statistical errors, we show that the random system matrix ${\tilde G}(\omega)$ is near a nonsingular M-matrix $G$, i.e. ${\tilde G}(\omega)+E=G$ where $||E||/||G||$ is small. Using nonstandard arguments, we bound $||G^{-1}||$ and the condition number of $G$, showing that both of them grow moderately with the degrees of freedom of the discretisation. Moreover, the truncated Neumann series of $G^{-1}$ -- which is straightforward to calculate -- is the basis for an excellent preconditioner for ${\tilde G}(\omega)$. These findings are supported by numerical evidence.

Strong spatial mixing (SSM) is an important quantitative notion of correlation decay for Gibbs distributions arising in statistical physics, probability theory, and theoretical computer science. A longstanding conjecture is that the uniform distribution on proper $q$-colorings on a $\Delta$-regular tree exhibits SSM whenever $q \ge \Delta+1$. Moreover, it is widely believed that as long as SSM holds on bounded-degree trees with $q$ colors, one would obtain an efficient sampler for $q$-colorings on all bounded-degree graphs via simple Markov chain algorithms. It is surprising that such a basic question is still open, even on trees, but then again it also highlights how much we still have to learn about random colorings. In this paper, we show the following: (1) For any $\Delta \ge 3$, SSM holds for random $q$-colorings on trees of maximum degree $\Delta$ whenever $q \ge \Delta + 3$. Thus we almost fully resolve the aforementioned conjecture. Our result substantially improves upon the previously best bound which requires $q \ge 1.59\Delta+\gamma^*$ for an absolute constant $\gamma^* > 0$. (2) For any $\Delta\ge 3$ and girth $g = \Omega_\Delta(1)$, we establish optimal mixing of the Glauber dynamics for $q$-colorings on graphs of maximum degree $\Delta$ and girth $g$ whenever $q \ge \Delta+3$. Our approach is based on a new general reduction from spectral independence on large-girth graphs to SSM on trees that is of independent interest. Using the same techniques, we also prove near-optimal bounds on weak spatial mixing (WSM), a closely-related notion to SSM, for the antiferromagnetic Potts model on trees.

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

While many phenomena in physics and engineering are formally high-dimensional, their long-time dynamics often live on a lower-dimensional manifold. The present work introduces an autoencoder framework that combines implicit regularization with internal linear layers and $L_2$ regularization (weight decay) to automatically estimate the underlying dimensionality of a data set, produce an orthogonal manifold coordinate system, and provide the mapping functions between the ambient space and manifold space, allowing for out-of-sample projections. We validate our framework's ability to estimate the manifold dimension for a series of datasets from dynamical systems of varying complexities and compare to other state-of-the-art estimators. We analyze the training dynamics of the network to glean insight into the mechanism of low-rank learning and find that collectively each of the implicit regularizing layers compound the low-rank representation and even self-correct during training. Analysis of gradient descent dynamics for this architecture in the linear case reveals the role of the internal linear layers in leading to faster decay of a "collective weight variable" incorporating all layers, and the role of weight decay in breaking degeneracies and thus driving convergence along directions in which no decay would occur in its absence. We show that this framework can be naturally extended for applications of state-space modeling and forecasting by generating a data-driven dynamic model of a spatiotemporally chaotic partial differential equation using only the manifold coordinates. Finally, we demonstrate that our framework is robust to hyperparameter choices.

Sample selection models represent a common methodology for correcting bias induced by data missing not at random. It is well known that these models are not empirically identifiable without exclusion restrictions. In other words, some variables predictive of missingness do not affect the outcome model of interest. The drive to establish this requirement often leads to the inclusion of irrelevant variables in the model. A recent proposal uses adaptive LASSO to circumvent this problem, but its performance depends on the so-called covariance assumption, which can be violated in small to moderate samples. Additionally, there are no tools yet for post-selection inference for this model. To address these challenges, we propose two families of spike-and-slab priors to conduct Bayesian variable selection in sample selection models. These prior structures allow for constructing a Gibbs sampler with tractable conditionals, which is scalable to the dimensions of practical interest. We illustrate the performance of the proposed methodology through a simulation study and present a comparison against adaptive LASSO and stepwise selection. We also provide two applications using publicly available real data. An implementation and code to reproduce the results in this paper can be found at //github.com/adam-iqbal/selection-spike-slab

This paper focuses on the randomized Milstein scheme for approximating solutions to stochastic Volterra integral equations with weakly singular kernels, where the drift coefficients are non-differentiable. An essential component of the error analysis involves the utilization of randomized quadrature rules for stochastic integrals to avoid the Taylor expansion in drift coefficient functions. Finally, we implement the simulation of multiple singular stochastic integral in the numerical experiment by applying the Riemann-Stieltjes integral.

The prediction accuracy of machine learning methods is steadily increasing, but the calibration of their uncertainty predictions poses a significant challenge. Numerous works focus on obtaining well-calibrated predictive models, but less is known about reliably assessing model calibration. This limits our ability to know when algorithms for improving calibration have a real effect, and when their improvements are merely artifacts due to random noise in finite datasets. In this work, we consider detecting mis-calibration of predictive models using a finite validation dataset as a hypothesis testing problem. The null hypothesis is that the predictive model is calibrated, while the alternative hypothesis is that the deviation from calibration is sufficiently large. We find that detecting mis-calibration is only possible when the conditional probabilities of the classes are sufficiently smooth functions of the predictions. When the conditional class probabilities are H\"older continuous, we propose T-Cal, a minimax optimal test for calibration based on a debiased plug-in estimator of the $\ell_2$-Expected Calibration Error (ECE). We further propose Adaptive T-Cal, a version that is adaptive to unknown smoothness. We verify our theoretical findings with a broad range of experiments, including with several popular deep neural net architectures and several standard post-hoc calibration methods. T-Cal is a practical general-purpose tool, which -- combined with classical tests for discrete-valued predictors -- can be used to test the calibration of virtually any probabilistic classification method.

Many imaging science tasks can be modeled as a discrete linear inverse problem. Solving linear inverse problems is often challenging, with ill-conditioned operators and potentially non-unique solutions. Embedding prior knowledge, such as smoothness, into the solution can overcome these challenges. In this work, we encode prior knowledge using a non-negative patch dictionary, which effectively learns a basis from a training set of natural images. In this dictionary basis, we desire solutions that are non-negative and sparse (i.e., contain many zero entries). With these constraints, standard methods for solving discrete linear inverse problems are not directly applicable. One such approach is the modified residual norm steepest descent (MRNSD), which produces non-negative solutions but does not induce sparsity. In this paper, we provide two methods based on MRNSD that promote sparsity. In our first method, we add an $\ell_1$-regularization term with a new, optimal step size. In our second method, we propose a new non-negative, sparsity-promoting mapping of the solution. We compare the performance of our proposed methods on a number of numerical experiments, including deblurring, image completion, computer tomography, and superresolution. Our results show that these methods effectively solve discrete linear inverse problems with non-negativity and sparsity constraints.