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Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In particular, we consider training sets constructed from coupled-cluster (CC) and density function theory (DFT) data. We report that multitask surrogates can predict at CC level accuracy with a reduction to data generation cost by over an order of magnitude. Of note, our approach allows the training set to include DFT data generated by a heterogeneous mix of exchange-correlation functionals without imposing any artificial hierarchy on functional accuracy. More generally, the multitask framework can accommodate a wider range of training set structures -- including full disparity between the different levels of fidelity -- than existing kernel approaches based on $\Delta$-learning, though we show that the accuracy of the two approaches can be similar. Consequently, multitask regression can be a tool for reducing data generation costs even further by opportunistically exploiting existing data sources.

In this paper, we provide an analysis of a recently proposed multicontinuum homogenization technique. The analysis differs from those used in classical homogenization methods for several reasons. First, the cell problems in multicontinuum homogenization use constraint problems and can not be directly substituted into the differential operator. Secondly, the problem contains high contrast that remains in the homogenized problem. The homogenized problem averages the microstructure while containing the small parameter. In this analysis, we first based on our previous techniques, CEM-GMsFEM, to define a CEM-downscaling operator that maps the multicontinuum quantities to an approximated microscopic solution. Following the regularity assumption of the multicontinuum quantities, we construct a downscaling operator and the homogenized multicontinuum equations using the information of linear approximation of the multicontinuum quantities. The error analysis is given by the residual estimate of the homogenized equations and the well-posedness assumption of the homogenized equations.

In this paper, a direct finite element method is proposed for solving interface problems on simple unfitted meshes. The fact that the two interface conditions form a $H^{\frac12}(\Gamma)\times H^{-\frac12}(\Gamma)$ pair leads to a simple and direct weak formulation with an integral term for the mutual interaction over the interface, and the well-posedness of this weak formulation is proved. Based on this formulation, a direct finite element method is proposed to solve the problem on two adjacent subdomains separated by the interface by conforming finite element and conforming mixed finite element, respectively. The well-posedness and an optimal a priori analysis are proved for this direct finite element method under some reasonable assumptions. A simple lowest order direct finite element method by using the linear element method and the lowest order Raviart-Thomas element method is proposed and analyzed to admit the optimal a priori error estimate by verifying the aforementioned assumptions. Numerical tests are also conducted to verify the theoretical results and the effectiveness of the direct finite element method.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work we present a higher-order GNN model trained to predict the fourth-order stiffness tensor of periodic strut-based lattices. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate the benefits of the encoded equivariance and energy conservation in terms of predictive performance and reduced training requirements.

This paper presents a fully multidimensional kernel-based reconstruction scheme for finite volume methods applied to systems of hyperbolic conservation laws, with a particular emphasis on the compressible Euler equations. Non-oscillatory reconstruction is achieved through an adaptive order weighted essentially non-oscillatory (WENO-AO) method cast into a form suited to multidimensional reconstruction. A kernel-based approach inspired by radial basis functions (RBF) and Gaussian process (GP) modeling, which we call KFVM-WENO, is presented here. This approach allows the creation of a scheme of arbitrary order of accuracy with simply defined multidimensional stencils and substencils. Furthermore, the fully multidimensional nature of the reconstruction allows for a more straightforward extension to higher spatial dimensions and removes the need for complicated boundary conditions on intermediate quantities in modified dimension-by-dimension methods. In addition, a new simple-yet-effective set of reconstruction variables is introduced, which could be useful in existing schemes with little modification. The proposed scheme is applied to a suite of stringent and informative benchmark problems to demonstrate its efficacy and utility. A highly parallel multi-GPU implementation using Kokkos and the message passing interface (MPI) is also provided.

We propose a novel algorithm for the support estimation of partially known Gaussian graphical models that incorporates prior information about the underlying graph. In contrast to classical approaches that provide a point estimate based on a maximum likelihood or a maximum a posteriori criterion using (simple) priors on the precision matrix, we consider a prior on the graph and rely on annealed Langevin diffusion to generate samples from the posterior distribution. Since the Langevin sampler requires access to the score function of the underlying graph prior, we use graph neural networks to effectively estimate the score from a graph dataset (either available beforehand or generated from a known distribution). Numerical experiments demonstrate the benefits of our approach.

We analyze the optimized adaptive importance sampler (OAIS) for performing Monte Carlo integration with general proposals. We leverage a classical result which shows that the bias and the mean-squared error (MSE) of the importance sampling scales with the $\chi^2$-divergence between the target and the proposal and develop a scheme which performs global optimization of $\chi^2$-divergence. While it is known that this quantity is convex for exponential family proposals, the case of the general proposals has been an open problem. We close this gap by utilizing the nonasymptotic bounds for stochastic gradient Langevin dynamics (SGLD) for the global optimization of $\chi^2$-divergence and derive nonasymptotic bounds for the MSE by leveraging recent results from non-convex optimization literature. The resulting AIS schemes have explicit theoretical guarantees that are uniform-in-time.

Tracking ripening tomatoes is time consuming and labor intensive. Artificial intelligence technologies combined with those of computer vision can help users optimize the process of monitoring the ripening status of plants. To this end, we have proposed a tomato ripening monitoring approach based on deep learning in complex scenes. The objective is to detect mature tomatoes and harvest them in a timely manner. The proposed approach is declined in two parts. Firstly, the images of the scene are transmitted to the pre-processing layer. This process allows the detection of areas of interest (area of the image containing tomatoes). Then, these images are used as input to the maturity detection layer. This layer, based on a deep neural network learning algorithm, classifies the tomato thumbnails provided to it in one of the following five categories: green, brittle, pink, pale red, mature red. The experiments are based on images collected from the internet gathered through searches using tomato state across diverse languages including English, German, French, and Spanish. The experimental results of the maturity detection layer on a dataset composed of images of tomatoes taken under the extreme conditions, gave a good classification rate.

This paper aims to front with dimensionality reduction in regression setting when the predictors are a mixture of functional variable and high-dimensional vector. A flexible model, combining both sparse linear ideas together with semiparametrics, is proposed. A wide scope of asymptotic results is provided: this covers as well rates of convergence of the estimators as asymptotic behaviour of the variable selection procedure. Practical issues are analysed through finite sample simulated experiments while an application to Tecator's data illustrates the usefulness of our methodology.

In large-scale systems there are fundamental challenges when centralised techniques are used for task allocation. The number of interactions is limited by resource constraints such as on computation, storage, and network communication. We can increase scalability by implementing the system as a distributed task-allocation system, sharing tasks across many agents. However, this also increases the resource cost of communications and synchronisation, and is difficult to scale. In this paper we present four algorithms to solve these problems. The combination of these algorithms enable each agent to improve their task allocation strategy through reinforcement learning, while changing how much they explore the system in response to how optimal they believe their current strategy is, given their past experience. We focus on distributed agent systems where the agents' behaviours are constrained by resource usage limits, limiting agents to local rather than system-wide knowledge. We evaluate these algorithms in a simulated environment where agents are given a task composed of multiple subtasks that must be allocated to other agents with differing capabilities, to then carry out those tasks. We also simulate real-life system effects such as networking instability. Our solution is shown to solve the task allocation problem to 6.7% of the theoretical optimal within the system configurations considered. It provides 5x better performance recovery over no-knowledge retention approaches when system connectivity is impacted, and is tested against systems up to 100 agents with less than a 9% impact on the algorithms' performance.