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Temporal analysis of products (TAP) reactors enable experiments that probe numerous kinetic processes within a single set of experimental data through variations in pulse intensity, delay, or temperature. Selecting additional TAP experiments often involves arbitrary selection of reaction conditions or the use of chemical intuition. To make experiment selection in TAP more robust, we explore the efficacy of model-based design of experiments (MBDoE) for precision in TAP reactor kinetic modeling. We successfully applied this approach to a case study of synthetic oxidative propane dehydrogenation (OPDH) that involves pulses of propane and oxygen. We found that experiments identified as optimal through the MBDoE for precision generally reduce parameter uncertainties to a higher degree than alternative experiments. The performance of MBDoE for model divergence was also explored for OPDH, with the relevant active sites (catalyst structure) being unknown. An experiment that maximized the divergence between the three proposed mechanisms was identified and led to clear mechanism discrimination. However, re-optimization of kinetic parameters eliminated the ability to discriminate. The findings yield insight into the prospects and limitations of MBDoE for TAP and transient kinetic experiments.

Reinforcement learning(RL) algorithms face the challenge of limited data efficiency, particularly when dealing with high-dimensional state spaces and large-scale problems. Most of RL methods often rely solely on state transition information within the same episode when updating the agent's Critic, which can lead to low data efficiency and sub-optimal training time consumption. Inspired by human-like analogical reasoning abilities, we introduce a novel mesh information propagation mechanism, termed the 'Imagination Mechanism (IM)', designed to significantly enhance the data efficiency of RL algorithms. Specifically, IM enables information generated by a single sample to be effectively broadcasted to different states across episodes, instead of simply transmitting in the same episode. This capability enhances the model's comprehension of state interdependencies and facilitates more efficient learning of limited sample information. To promote versatility, we extend the IM to function as a plug-and-play module that can be seamlessly and fluidly integrated into other widely adopted RL algorithms. Our experiments demonstrate that IM consistently boosts four mainstream SOTA RL algorithms, such as SAC, PPO, DDPG, and DQN, by a considerable margin, ultimately leading to superior performance than before across various tasks. For access to our code and data, please visit //github.com/OuAzusaKou/imagination_mechanism

Optimal transport (OT) offers a versatile framework to compare complex data distributions in a geometrically meaningful way. Traditional methods for computing the Wasserstein distance and geodesic between probability measures require mesh-dependent domain discretization and suffer from the curse-of-dimensionality. We present GeONet, a mesh-invariant deep neural operator network that learns the non-linear mapping from the input pair of initial and terminal distributions to the Wasserstein geodesic connecting the two endpoint distributions. In the offline training stage, GeONet learns the saddle point optimality conditions for the dynamic formulation of the OT problem in the primal and dual spaces that are characterized by a coupled PDE system. The subsequent inference stage is instantaneous and can be deployed for real-time predictions in the online learning setting. We demonstrate that GeONet achieves comparable testing accuracy to the standard OT solvers on simulation examples and the MNIST dataset with considerably reduced inference-stage computational cost by orders of magnitude.

Generalized self-concordance is a key property present in the objective function of many important learning problems. We establish the convergence rate of a simple Frank-Wolfe variant that uses the open-loop step size strategy $\gamma_t = 2/(t+2)$, obtaining a $\mathcal{O}(1/t)$ convergence rate for this class of functions in terms of primal gap and Frank-Wolfe gap, where $t$ is the iteration count. This avoids the use of second-order information or the need to estimate local smoothness parameters of previous work. We also show improved convergence rates for various common cases, e.g., when the feasible region under consideration is uniformly convex or polyhedral.

The problem of sequential anomaly detection and identification is considered in the presence of a sampling constraint. Specifically, multiple data streams are generated by distinct sources and the goal is to quickly identify those that exhibit ``anomalous'' behavior, when it is not possible to sample every source at each time instant. Thus, in addition to a stopping rule, which determines when to stop sampling, and a decision rule, which indicates which sources to identify as anomalous upon stopping, one needs to specify a sampling rule that determines which sources to sample at each time instant. The focus of this work is on ordering sampling rules, which sample the data sources, among those currently estimated as anomalous (resp. non-anomalous), for which the corresponding local test statistics have the smallest (resp. largest) values. It is shown that with an appropriate design, which is specified explicitly, an ordering sampling rule leads to the optimal expected time for stopping, among all policies that satisfy the same sampling and error constraints, to a first-order asymptotic approximation as the false positive and false negative error rates under control both go to zero. This is the first asymptotic optimality result for ordering sampling rules when multiple sources can be sampled per time instant. Moreover, this is established under a general setup where the number of anomalies is not required to be a priori known. A novel proof technique is introduced, which unifies different versions of the problem regarding the homogeneity of the sources and prior information on the number of anomalies.

The numerical solution of continuum damage mechanics (CDM) problems suffers from convergence-related challenges during the material softening stage, and consequently existing iterative solvers are subject to a trade-off between computational expense and solution accuracy. In this work, we present a novel unified arc-length (UAL) method, and we derive the formulation of the analytical tangent matrix and governing system of equations for both local and non-local gradient damage problems. Unlike existing versions of arc-length solvers that monolithically scale the external force vector, the proposed method treats the latter as an independent variable and determines the position of the system on the equilibrium path based on all the nodal variations of the external force vector. This approach renders the proposed solver substantially more efficient and robust than existing solvers used in CDM problems. We demonstrate the considerable advantages of the proposed algorithm through several benchmark 1D problems with sharp snap-backs and 2D examples under various boundary conditions and loading scenarios. The proposed UAL approach exhibits a superior ability of overcoming critical increments along the equilibrium path. Moreover, the proposed UAL method is 1-2 orders of magnitude faster than force-controlled arc-length and monolithic Newton-Raphson solvers.

Increasing evidence shows that flaws in machine learning (ML) algorithm validation are an underestimated global problem. Particularly in automatic biomedical image analysis, chosen performance metrics often do not reflect the domain interest, thus failing to adequately measure scientific progress and hindering translation of ML techniques into practice. To overcome this, our large international expert consortium created Metrics Reloaded, a comprehensive framework guiding researchers in the problem-aware selection of metrics. Following the convergence of ML methodology across application domains, Metrics Reloaded fosters the convergence of validation methodology. The framework was developed in a multi-stage Delphi process and is based on the novel concept of a problem fingerprint - a structured representation of the given problem that captures all aspects that are relevant for metric selection, from the domain interest to the properties of the target structure(s), data set and algorithm output. Based on the problem fingerprint, users are guided through the process of choosing and applying appropriate validation metrics while being made aware of potential pitfalls. Metrics Reloaded targets image analysis problems that can be interpreted as a classification task at image, object or pixel level, namely image-level classification, object detection, semantic segmentation, and instance segmentation tasks. To improve the user experience, we implemented the framework in the Metrics Reloaded online tool, which also provides a point of access to explore weaknesses, strengths and specific recommendations for the most common validation metrics. The broad applicability of our framework across domains is demonstrated by an instantiation for various biological and medical image analysis use cases.

Surface defect inspection is of great importance for industrial manufacture and production. Though defect inspection methods based on deep learning have made significant progress, there are still some challenges for these methods, such as indistinguishable weak defects and defect-like interference in the background. To address these issues, we propose a transformer network with multi-stage CNN (Convolutional Neural Network) feature injection for surface defect segmentation, which is a UNet-like structure named CINFormer. CINFormer presents a simple yet effective feature integration mechanism that injects the multi-level CNN features of the input image into different stages of the transformer network in the encoder. This can maintain the merit of CNN capturing detailed features and that of transformer depressing noises in the background, which facilitates accurate defect detection. In addition, CINFormer presents a Top-K self-attention module to focus on tokens with more important information about the defects, so as to further reduce the impact of the redundant background. Extensive experiments conducted on the surface defect datasets DAGM 2007, Magnetic tile, and NEU show that the proposed CINFormer achieves state-of-the-art performance in defect detection.

Machine-learning models have demonstrated great success in learning complex patterns that enable them to make predictions about unobserved data. In addition to using models for prediction, the ability to interpret what a model has learned is receiving an increasing amount of attention. However, this increased focus has led to considerable confusion about the notion of interpretability. In particular, it is unclear how the wide array of proposed interpretation methods are related, and what common concepts can be used to evaluate them. We aim to address these concerns by defining interpretability in the context of machine learning and introducing the Predictive, Descriptive, Relevant (PDR) framework for discussing interpretations. The PDR framework provides three overarching desiderata for evaluation: predictive accuracy, descriptive accuracy and relevancy, with relevancy judged relative to a human audience. Moreover, to help manage the deluge of interpretation methods, we introduce a categorization of existing techniques into model-based and post-hoc categories, with sub-groups including sparsity, modularity and simulatability. To demonstrate how practitioners can use the PDR framework to evaluate and understand interpretations, we provide numerous real-world examples. These examples highlight the often under-appreciated role played by human audiences in discussions of interpretability. Finally, based on our framework, we discuss limitations of existing methods and directions for future work. We hope that this work will provide a common vocabulary that will make it easier for both practitioners and researchers to discuss and choose from the full range of interpretation methods.

Deep learning constitutes a recent, modern technique for image processing and data analysis, with promising results and large potential. As deep learning has been successfully applied in various domains, it has recently entered also the domain of agriculture. In this paper, we perform a survey of 40 research efforts that employ deep learning techniques, applied to various agricultural and food production challenges. We examine the particular agricultural problems under study, the specific models and frameworks employed, the sources, nature and pre-processing of data used, and the overall performance achieved according to the metrics used at each work under study. Moreover, we study comparisons of deep learning with other existing popular techniques, in respect to differences in classification or regression performance. Our findings indicate that deep learning provides high accuracy, outperforming existing commonly used image processing techniques.