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Neural operators (NO) are discretization invariant deep learning methods with functional output and can approximate any continuous operator. NO have demonstrated the superiority of solving partial differential equations (PDEs) over other deep learning methods. However, the spatial domain of its input function needs to be identical to its output, which limits its applicability. For instance, the widely used Fourier neural operator (FNO) fails to approximate the operator that maps the boundary condition to the PDE solution. To address this issue, we propose a novel framework called resolution-invariant deep operator (RDO) that decouples the spatial domain of the input and output. RDO is motivated by the Deep operator network (DeepONet) and it does not require retraining the network when the input/output is changed compared with DeepONet. RDO takes functional input and its output is also functional so that it keeps the resolution invariant property of NO. It can also resolve PDEs with complex geometries whereas NO fail. Various numerical experiments demonstrate the advantage of our method over DeepONet and FNO.

A mesh motion model based on deep operator networks is presented. The model is trained on and evaluated against a biharmonic mesh motion model on a fluid-structure interaction benchmark problem and further evaluated in a setting where biharmonic mesh motion fails. The performance of the proposed mesh motion model is comparable to the biharmonic mesh motion on the test problems.

Aqueous solubility is a valuable yet challenging property to predict. Computing solubility using first-principles methods requires accounting for the competing effects of entropy and enthalpy, resulting in long computations for relatively poor accuracy. Data-driven approaches, such as deep learning, offer improved accuracy and computational efficiency but typically lack uncertainty quantification. Additionally, ease of use remains a concern for any computational technique, resulting in the sustained popularity of group-based contribution methods. In this work, we addressed these problems with a deep learning model with predictive uncertainty that runs on a static website (without a server). This approach moves computing needs onto the website visitor without requiring installation, removing the need to pay for and maintain servers. Our model achieves satisfactory results in solubility prediction. Furthermore, we demonstrate how to create molecular property prediction models that balance uncertainty and ease of use. The code is available at //github.com/ur-whitelab/mol.dev, and the model is usable at //mol.dev.

Distributed architectures are used to improve performance and reliability of various systems. Examples include drone swarms and load-balancing servers. An important capability of a distributed architecture is the ability to reach consensus among all its nodes. Several consensus algorithms have been proposed, and many of these algorithms come with intricate proofs of correctness, that are not mechanically checked. In the controls community, algorithms often achieve consensus asymptotically, e.g., for problems such as the design of human control systems, or the analysis of natural systems like bird flocking. This is in contrast to exact consensus algorithm such as Paxos, which have received much more recent attention in the formal methods community. This paper presents the first formal proof of an asymptotic consensus algorithm, and addresses various challenges in its formalization. Using the Coq proof assistant, we verify the correctness of a widely used consensus algorithm in the distributed controls community, the Weighted-Mean Subsequence Reduced (W-MSR) algorithm. We formalize the necessary and sufficient conditions required to achieve resilient asymptotic consensus under the assumed attacker model. During the formalization, we clarify several imprecisions in the paper proof, including an imprecision on quantifiers in the main theorem.

We consider the problem of estimating the marginal independence structure of a Bayesian network from observational data, learning an undirected graph we call the unconditional dependence graph. We show that unconditional dependence graphs of Bayesian networks correspond to the graphs having equal independence and intersection numbers. Using this observation, a Gr\"obner basis for a toric ideal associated to unconditional dependence graphs of Bayesian networks is given and then extended by additional binomial relations to connect the space of all such graphs. An MCMC method, called GrUES (Gr\"obner-based Unconditional Equivalence Search), is implemented based on the resulting moves and applied to synthetic Gaussian data. GrUES recovers the true marginal independence structure via a penalized maximum likelihood or MAP estimate at a higher rate than simple independence tests while also yielding an estimate of the posterior, for which the $20\%$ HPD credible sets include the true structure at a high rate for data-generating graphs with density at least $0.5$.

Diffusion models have recently emerged as a promising framework for Image Restoration (IR), owing to their ability to produce high-quality reconstructions and their compatibility with established methods. Existing methods for solving noisy inverse problems in IR, considers the pixel-wise data-fidelity. In this paper, we propose SaFaRI, a spatial-and-frequency-aware diffusion model for IR with Gaussian noise. Our model encourages images to preserve data-fidelity in both the spatial and frequency domains, resulting in enhanced reconstruction quality. We comprehensively evaluate the performance of our model on a variety of noisy inverse problems, including inpainting, denoising, and super-resolution. Our thorough evaluation demonstrates that SaFaRI achieves state-of-the-art performance on both the ImageNet datasets and FFHQ datasets, outperforming existing zero-shot IR methods in terms of LPIPS and FID metrics.

In statistical inference, retrodiction is the act of inferring potential causes in the past based on knowledge of the effects in the present and the dynamics leading to the present. Retrodiction is applicable even when the dynamics is not reversible, and it agrees with the reverse dynamics when it exists, so that retrodiction may be viewed as an extension of inversion, i.e., time-reversal. Recently, an axiomatic definition of retrodiction has been made in a way that is applicable to both classical and quantum probability using ideas from category theory. Almost simultaneously, a framework for information flow in in terms of semicartesian categories has been proposed in the setting of categorical probability theory. Here, we formulate a general definition of retrodiction to add to the information flow axioms in semicartesian categories, thus providing an abstract framework for retrodiction beyond classical and quantum probability theory. More precisely, we extend Bayesian inference, and more generally Jeffrey's probability kinematics, to arbitrary semicartesian categories.

Representations from transformer-based unidirectional language models are known to be effective at predicting brain responses to natural language. However, most studies comparing language models to brains have used GPT-2 or similarly sized language models. Here we tested whether larger open-source models such as those from the OPT and LLaMA families are better at predicting brain responses recorded using fMRI. Mirroring scaling results from other contexts, we found that brain prediction performance scales logarithmically with model size from 125M to 30B parameter models, with ~15% increased encoding performance as measured by correlation with a held-out test set across 3 subjects. Similar logarithmic behavior was observed when scaling the size of the fMRI training set. We also characterized scaling for acoustic encoding models that use HuBERT, WavLM, and Whisper, and we found comparable improvements with model size. A noise ceiling analysis of these large, high-performance encoding models showed that performance is nearing the theoretical maximum for brain areas such as the precuneus and higher auditory cortex. These results suggest that increasing scale in both models and data will yield incredibly effective models of language processing in the brain, enabling better scientific understanding as well as applications such as decoding.

Analysis of geospatial data has traditionally been model-based, with a mean model, customarily specified as a linear regression on the covariates, and a covariance model, encoding the spatial dependence. We relax the strong assumption of linearity and propose embedding neural networks directly within the traditional geostatistical models to accommodate non-linear mean functions while retaining all other advantages including use of Gaussian Processes to explicitly model the spatial covariance, enabling inference on the covariate effect through the mean and on the spatial dependence through the covariance, and offering predictions at new locations via kriging. We propose NN-GLS, a new neural network estimation algorithm for the non-linear mean in GP models that explicitly accounts for the spatial covariance through generalized least squares (GLS), the same loss used in the linear case. We show that NN-GLS admits a representation as a special type of graph neural network (GNN). This connection facilitates use of standard neural network computational techniques for irregular geospatial data, enabling novel and scalable mini-batching, backpropagation, and kriging schemes. Theoretically, we show that NN-GLS will be consistent for irregularly observed spatially correlated data processes. To our knowledge this is the first asymptotic consistency result for any neural network algorithm for spatial data. We demonstrate the methodology through simulated and real datasets.

We consider a general multivariate model where univariate marginal distributions are known up to a parameter vector and we are interested in estimating that parameter vector without specifying the joint distribution, except for the marginals. If we assume independence between the marginals and maximize the resulting quasi-likelihood, we obtain a consistent but inefficient QMLE estimator. If we assume a parametric copula (other than independence) we obtain a full MLE, which is efficient but only under a correct copula specification and may be biased if the copula is misspecified. Instead we propose a sieve MLE estimator (SMLE) which improves over QMLE but does not have the drawbacks of full MLE. We model the unknown part of the joint distribution using the Bernstein-Kantorovich polynomial copula and assess the resulting improvement over QMLE and over misspecified FMLE in terms of relative efficiency and robustness. We derive the asymptotic distribution of the new estimator and show that it reaches the relevant semiparametric efficiency bound. Simulations suggest that the sieve MLE can be almost as efficient as FMLE relative to QMLE provided there is enough dependence between the marginals. We demonstrate practical value of the new estimator with several applications. First, we apply SMLE in an insurance context where we build a flexible semi-parametric claim loss model for a scenario where one of the variables is censored. As in simulations, the use of SMLE leads to tighter parameter estimates. Next, we consider financial risk management examples and show how the use of SMLE leads to superior Value-at-Risk predictions. The paper comes with an online archive which contains all codes and datasets.