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Supplier selection and order allocation (SSOA) are key strategic decisions in supply chain management which greatly impact the performance of the supply chain. The SSOA problem has been studied extensively but the lack of attention paid to scalability presents a significant gap preventing adoption of SSOA algorithms by industrial practitioners. This paper presents a novel real-time large-scale industrial SSOA problem, which involves a multi-item, multi-supplier environment with dual-sourcing and penalty constraints across two-tiers of a supply chain of a manufacturing company. The problem supports supplier preferences to work with other suppliers through bidding. This is the largest scale studied so far in literature, and needs to be solved in a real-time auction environment, making computational complexity a key issue. Furthermore, order allocation needs to be undertaken on both supply tiers, with dynamically presented constraints where non-preferred allocation may results in penalties by the suppliers. We subsequently propose Mixed Integer Programming models for individual-tiers as well as an integrated problem, which are complex due to NP-hard nature. The use case allows us to highlight how problem formulation, modelling and choice of modelling can help reduce complexity using Mathematical Programming (MP) and Genetic Algorithm (GA) approaches. The results show an interesting observation that MP outperforms GA to solve the individual-tiers problem as well as the integrated problem. Sensitivity analysis is presented for sourcing strategy, penalty threshold and penalty factor. The developed model was successfully deployed in a supplier conference which helped in significant procurement cost reductions to the manufacturing company.

This paper studies the problem of graph-level clustering, which is a novel yet challenging task. This problem is critical in a variety of real-world applications such as protein clustering and genome analysis in bioinformatics. Recent years have witnessed the success of deep clustering coupled with graph neural networks (GNNs). However, existing methods focus on clustering among nodes given a single graph, while exploring clustering on multiple graphs is still under-explored. In this paper, we propose a general graph-level clustering framework named Graph-Level Contrastive Clustering (GLCC) given multiple graphs. Specifically, GLCC first constructs an adaptive affinity graph to explore instance- and cluster-level contrastive learning (CL). Instance-level CL leverages graph Laplacian based contrastive loss to learn clustering-friendly representations while cluster-level CL captures discriminative cluster representations incorporating neighbor information of each sample. Moreover, we utilize neighbor-aware pseudo-labels to reward the optimization of representation learning. The two steps can be alternatively trained to collaborate and benefit each other. Experiments on a range of well-known datasets demonstrate the superiority of our proposed GLCC over competitive baselines.

Permissioned blockchains like Hyperledger Fabric have become quite popular for implementation of enterprise applications. Recent research has mainly focused on improving performance of permissioned blockchains without any consideration of their power/energy consumption. In this paper, we conduct a comprehensive empirical study to understand energy efficiency (throughput/energy) of validator peer in Hyperledger Fabric (a major bottleneck node). We pick a number of optimizations for validator peer from literature (allocated CPUs, software block cache and FPGA based accelerator). First, we propose a methodology to measure power/energy consumption of the two resulting compute platforms (CPU-only and CPU+FPGA). Then, we use our methodology to evaluate energy efficiency of a diverse set of validator peer configurations, and present many useful insights. With careful selection of software optimizations and FPGA accelerator configuration, we improved energy efficiency of validator peer by 10$\times$ compared to vanilla validator peer (i.e., energy-aware provisioning of validator peer can deliver 10$\times$ more throughput while consuming the same amount of energy). In absolute terms, this means 23,000 tx/s with power consumption of 118W from a validator peer using software block cache running on a 4-core server with AMD/Xilinx Alveo U250 FPGA card.

Communication and computation are often viewed as separate tasks. This approach is very effective from the perspective of engineering as isolated optimizations can be performed. On the other hand, there are many cases where the main interest is a function of the local information at the devices instead of the local information itself. For such scenarios, information theoretical results show that harnessing the interference in a multiple-access channel for computation, i.e., over-the-air computation (OAC), can provide a significantly higher achievable computation rate than the one with the separation of communication and computation tasks. Besides, the gap between OAC and separation in terms of computation rate increases with more participating nodes. Given this motivation, in this study, we provide a comprehensive survey on practical OAC methods. After outlining fundamentals related to OAC, we discuss the available OAC schemes with their pros and cons. We then provide an overview of the enabling mechanisms and relevant metrics to achieve reliable computation in the wireless channel. Finally, we summarize the potential applications of OAC and point out some future directions.

Molecular photoswitches are the foundation of light-activated drugs. A key photoswitch is azobenzene, which exhibits trans-cis isomerism in response to light. The thermal half-life of the cis isomer is of crucial importance, since it controls the duration of the light-induced biological effect. Here we introduce a computational tool for predicting the thermal half-lives of azobenzene derivatives. Our automated approach uses a fast and accurate machine learning potential trained on quantum chemistry data. Building on well-established earlier evidence, we argue that thermal isomerization proceeds through rotation mediated by intersystem crossing, and incorporate this mechanism into our automated workflow. We use our approach to predict the thermal half-lives of 19,000 azobenzene derivatives. We explore trends and tradeoffs between barriers and absorption wavelengths, and open-source our data and software to accelerate research in photopharmacology.

We consider modeling and prediction of Capelin distribution in the Barents sea based on zero-inflated count observation data that vary continuously over a specified survey region. The model is a mixture of two components; a one-point distribution at the origin and a Poisson distribution with spatio-temporal intensity, where both intensity and mixing proportions are modeled by some auxiliary variables and unobserved spatio-temporal effects. The spatio-temporal effects are modeled by a dynamic linear model combined with the predictive Gaussian process. We develop an efficient posterior computational algorithm for the model using a data augmentation strategy. The performance of the proposed model is demonstrated through simulation studies, and an application to the number of Capelin caught in the Barents sea from 2014 to 2019.

The increased use of Internet of Things (IoT) devices -- from basic sensors to robust embedded computers -- has boosted the demand for information processing and storing solutions closer to these devices. Edge computing has been established as a standard architecture for developing IoT solutions, since it can optimize the workload and capacity of systems that depend on cloud services by deploying necessary computing power close to where the information is being produced and consumed. However, as the network scale in size, reaching consensus becomes an increasingly challenging task. Distributed ledger technologies (DLTs), which can be described as a network of distributed databases that incorporate cryptography, can be leveraged to achieve consensus among participants. In recent years DLTs have gained traction due to the popularity of blockchains, the most-well known type of implementation. The reliability and trust that can be achieved through transparent and traceable transactions are other key concepts that bring IoT and DLT together. We present the design, development and conducted experiments of a proof-of-concept system that uses DLT smart contracts for efficiently selecting edge nodes for offloading computational tasks. In particular, we integrate network performance indicators in smart contracts with a Hyperledger Blockchain to optimize the offloading on computation under dynamic connectivity solutions. The proposed method can be applied to networks with varied topologies and different means of connectivity. Our results show the applicability of blockchain smart contracts to a variety of industrial use cases.

We revisit binary decision trees from the perspective of partitions of the data. We introduce the notion of partitioning function, and we relate it to the growth function and to the VC dimension. We consider three types of features: real-valued, categorical ordinal and categorical nominal, with different split rules for each. For each feature type, we upper bound the partitioning function of the class of decision stumps before extending the bounds to the class of general decision tree (of any fixed structure) using a recursive approach. Using these new results, we are able to find the exact VC dimension of decision stumps on examples of $\ell$ real-valued features, which is given by the largest integer $d$ such that $2\ell \ge \binom{d}{\lfloor\frac{d}{2}\rfloor}$. Furthermore, we show that the VC dimension of a binary tree structure with $L_T$ leaves on examples of $\ell$ real-valued features is in $O(L_T \log(L_T\ell))$. Finally, we elaborate a pruning algorithm based on these results that performs better than the cost-complexity and reduced-error pruning algorithms on a number of data sets, with the advantage that no cross-validation is required.

Federated learning (FL) is an emerging, privacy-preserving machine learning paradigm, drawing tremendous attention in both academia and industry. A unique characteristic of FL is heterogeneity, which resides in the various hardware specifications and dynamic states across the participating devices. Theoretically, heterogeneity can exert a huge influence on the FL training process, e.g., causing a device unavailable for training or unable to upload its model updates. Unfortunately, these impacts have never been systematically studied and quantified in existing FL literature. In this paper, we carry out the first empirical study to characterize the impacts of heterogeneity in FL. We collect large-scale data from 136k smartphones that can faithfully reflect heterogeneity in real-world settings. We also build a heterogeneity-aware FL platform that complies with the standard FL protocol but with heterogeneity in consideration. Based on the data and the platform, we conduct extensive experiments to compare the performance of state-of-the-art FL algorithms under heterogeneity-aware and heterogeneity-unaware settings. Results show that heterogeneity causes non-trivial performance degradation in FL, including up to 9.2% accuracy drop, 2.32x lengthened training time, and undermined fairness. Furthermore, we analyze potential impact factors and find that device failure and participant bias are two potential factors for performance degradation. Our study provides insightful implications for FL practitioners. On the one hand, our findings suggest that FL algorithm designers consider necessary heterogeneity during the evaluation. On the other hand, our findings urge system providers to design specific mechanisms to mitigate the impacts of heterogeneity.

This paper aims at revisiting Graph Convolutional Neural Networks by bridging the gap between spectral and spatial design of graph convolutions. We theoretically demonstrate some equivalence of the graph convolution process regardless it is designed in the spatial or the spectral domain. The obtained general framework allows to lead a spectral analysis of the most popular ConvGNNs, explaining their performance and showing their limits. Moreover, the proposed framework is used to design new convolutions in spectral domain with a custom frequency profile while applying them in the spatial domain. We also propose a generalization of the depthwise separable convolution framework for graph convolutional networks, what allows to decrease the total number of trainable parameters by keeping the capacity of the model. To the best of our knowledge, such a framework has never been used in the GNNs literature. Our proposals are evaluated on both transductive and inductive graph learning problems. Obtained results show the relevance of the proposed method and provide one of the first experimental evidence of transferability of spectral filter coefficients from one graph to another. Our source codes are publicly available at: //github.com/balcilar/Spectral-Designed-Graph-Convolutions