最近关于机器学习和优化集成的研究的扩散。该研究流中的一个膨胀区域是预测模型嵌入式优化，其使用预先接受训练的预测模型来实现优化问题的目标函数，因此预测模型的特征成为优化问题中的决策变量。尽管该领域最近出版物飙升，但这一决策管道的一个方面已经很大程度上被忽视的是培训相关性，即确保对优化问题的解决方案应该类似于用于训练预测模型的数据。在本文中，我们提出了旨在实施培训相关性的限制，并通过集合来展示添加建议的约束显着提高所获得的溶液质量。

我们研究了通过具有整流线性单元（Relu）激活的前馈神经网络建模目标函数的优化问题。最近的文献已经探讨了单一神经网络的使用来模拟目标函数内的不确定或复杂元素。然而，众所周知，神经网络的集合产生更稳定的预测，并且具有比具有单个神经网络的模型更好的普遍性，这表明在决策管道中应用神经网络的集合。我们研究如何将神经网络集合纳入优化模型的客观函数，并探索随后的问题的计算方法。我们基于现有流行的大量M $配方提供了一种混合整数线性程序，以优化单个神经网络。我们为我们的模型开发了两个加速技术，首先是一种预处理程序，用于拧紧神经网络中的关键神经元的界限，而第二个是基于弯曲分解的一组有效的不等式。我们解决方案方法的实验评估在一个全球优化问题和两个现实世界数据集中进行;结果表明，我们的优化算法在计算时间和最优性间隙方面优于最先进的方法的适应。

Simulating quantum channels is a fundamental primitive in quantum computing, since quantum channels define general (trace-preserving) quantum operations. An arbitrary quantum channel cannot be exactly simulated using a finite-dimensional programmable quantum processor, making it important to develop optimal approximate simulation techniques. In this paper, we study the challenging setting in which the channel to be simulated varies adversarially with time. We propose the use of matrix exponentiated gradient descent (MEGD), an online convex optimization method, and analytically show that it achieves a sublinear regret in time. Through experiments, we validate the main results for time-varying dephasing channels using a programmable generalized teleportation processor.

Electricity prices in liberalized markets are determined by the supply and demand for electric power, which are in turn driven by various external influences that vary strongly in time. In perfect competition, the merit order principle describes that dispatchable power plants enter the market in the order of their marginal costs to meet the residual load, i.e. the difference of load and renewable generation. Many market models implement this principle to predict electricity prices but typically require certain assumptions and simplifications. In this article, we present an explainable machine learning model for the prices on the German day-ahead market, which substantially outperforms a benchmark model based on the merit order principle. Our model is designed for the ex-post analysis of prices and thus builds on various external features. Using Shapley Additive exPlanation (SHAP) values, we can disentangle the role of the different features and quantify their importance from empiric data. Load, wind and solar generation are most important, as expected, but wind power appears to affect prices stronger than solar power does. Fuel prices also rank highly and show nontrivial dependencies, including strong interactions with other features revealed by a SHAP interaction analysis. Large generation ramps are correlated with high prices, again with strong feature interactions, due to the limited flexibility of nuclear and lignite plants. Our results further contribute to model development by providing quantitative insights directly from data.

Despite the impact of psychiatric disorders on clinical health, early-stage diagnosis remains a challenge. Machine learning studies have shown that classifiers tend to be overly narrow in the diagnosis prediction task. The overlap between conditions leads to high heterogeneity among participants that is not adequately captured by classification models. To address this issue, normative approaches have surged as an alternative method. By using a generative model to learn the distribution of healthy brain data patterns, we can identify the presence of pathologies as deviations or outliers from the distribution learned by the model. In particular, deep generative models showed great results as normative models to identify neurological lesions in the brain. However, unlike most neurological lesions, psychiatric disorders present subtle changes widespread in several brain regions, making these alterations challenging to identify. In this work, we evaluate the performance of transformer-based normative models to detect subtle brain changes expressed in adolescents and young adults. We trained our model on 3D MRI scans of neurotypical individuals (N=1,765). Then, we obtained the likelihood of neurotypical controls and psychiatric patients with early-stage schizophrenia from an independent dataset (N=93) from the Human Connectome Project. Using the predicted likelihood of the scans as a proxy for a normative score, we obtained an AUROC of 0.82 when assessing the difference between controls and individuals with early-stage schizophrenia. Our approach surpassed recent normative methods based on brain age and Gaussian Process, showing the promising use of deep generative models to help in individualised analyses.

We examined multiple deep neural network (DNN) architectures for suitability in predicting neurotransmitter concentrations from labeled in vitro fast scan cyclic voltammetry (FSCV) data collected on carbon fiber electrodes. Suitability is determined by the predictive performance in the "out-of-probe" case, the response to artificially induced electrical noise, and the ability to predict when the model will be errant for a given probe. This work extends prior comparisons of time series classification models by focusing on this specific task. It extends previous applications of machine learning to FSCV task by using a much larger data set and by incorporating recent advancements in deep neural networks. The InceptionTime architecture, a deep convolutional neural network, has the best absolute predictive performance of the models tested but was more susceptible to noise. A naive multilayer perceptron architecture had the second lowest prediction error and was less affected by the artificial noise, suggesting that convolutions may not be as important for this task as one might suspect.

Dimensionality reduction has become an important research topic as demand for interpreting high-dimensional datasets has been increasing rapidly in recent years. There have been many dimensionality reduction methods with good performance in preserving the overall relationship among data points when mapping them to a lower-dimensional space. However, these existing methods fail to incorporate the difference in importance among features. To address this problem, we propose a novel meta-method, DimenFix, which can be operated upon any base dimensionality reduction method that involves a gradient-descent-like process. By allowing users to define the importance of different features, which is considered in dimensionality reduction, DimenFix creates new possibilities to visualize and understand a given dataset. Meanwhile, DimenFix does not increase the time cost or reduce the quality of dimensionality reduction with respect to the base dimensionality reduction used.

Besides accuracy, recent studies on machine learning models have been addressing the question on how the obtained results can be interpreted. Indeed, while complex machine learning models are able to provide very good results in terms of accuracy even in challenging applications, it is difficult to interpret them. Aiming at providing some interpretability for such models, one of the most famous methods, called SHAP, borrows the Shapley value concept from game theory in order to locally explain the predicted outcome of an instance of interest. As the SHAP values calculation needs previous computations on all possible coalitions of attributes, its computational cost can be very high. Therefore, a SHAP-based method called Kernel SHAP adopts an efficient strategy that approximate such values with less computational effort. In this paper, we also address local interpretability in machine learning based on Shapley values. Firstly, we provide a straightforward formulation of a SHAP-based method for local interpretability by using the Choquet integral, which leads to both Shapley values and Shapley interaction indices. Moreover, we also adopt the concept of $k$-additive games from game theory, which contributes to reduce the computational effort when estimating the SHAP values. The obtained results attest that our proposal needs less computations on coalitions of attributes to approximate the SHAP values.

Bayesian optimization (BO) is one of the most effective methods for closed-loop experimental design and black-box optimization. However, a key limitation of BO is that it is an inherently sequential algorithm (one experiment is proposed per round) and thus cannot directly exploit high-throughput (parallel) experiments. Diverse modifications to the BO framework have been proposed in the literature to enable exploitation of parallel experiments but such approaches are limited in the degree of parallelization that they can achieve and can lead to redundant experiments (thus wasting resources and potentially compromising performance). In this work, we present new parallel BO paradigms that exploit the structure of the system to partition the design space. Specifically, we propose an approach that partitions the design space by following the level sets of the performance function and an approach that exploits partially-separable structures of the performance function found. We conduct extensive numerical experiments using a reactor case study to benchmark the effectiveness of these approaches against a variety of state-of-the-art parallel algorithms reported in the literature. Our computational results show that our approaches significantly reduce the required search time and increase the probability of finding a global (rather than local) solution.

Human perception, memory and decision-making are impacted by tens of cognitive biases and heuristics that influence our actions and decisions. Despite the pervasiveness of such biases, they are generally not leveraged by today's Artificial Intelligence (AI) systems that model human behavior and interact with humans. In this theoretical paper, we claim that the future of human-machine collaboration will entail the development of AI systems that model, understand and possibly replicate human cognitive biases. We propose the need for a research agenda on the interplay between human cognitive biases and Artificial Intelligence. We categorize existing cognitive biases from the perspective of AI systems, identify three broad areas of interest and outline research directions for the design of AI systems that have a better understanding of our own biases.