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In this paper we introduce a new approach to discrete-time semi-Markov decision processes based on the sojourn time process. Different characterizations of discrete-time semi-Markov processes are exploited and decision processes are constructed by their means. With this new approach, the agent is allowed to consider different actions depending also on the sojourn time of the process in the current state. A numerical method based on $Q$-learning algorithms for finite horizon reinforcement learning and stochastic recursive relations is investigated. Finally, we consider two toy examples: one in which the reward depends on the sojourn-time, according to the gambler's fallacy; the other in which the environment is semi-Markov even if the reward function does not depend on the sojourn time. These are used to carry on some numerical evaluations on the previously presented $Q$-learning algorithm and on a different naive method based on deep reinforcement learning.

We investigate optimal execution problems with instantaneous price impact and stochastic resilience. First, in the setting of linear price impact function we derive a closed-form recursion for the optimal strategy, generalizing previous results with deterministic transient price impact. Second, we develop a numerical algorithm for the case of nonlinear price impact. We utilize an actor-critic framework that constructs two neural-network surrogates for the value function and the feedback control. One advantage of such functional approximators is the ability to do parametric learning, i.e. to incorporate some of the model parameters as part of the input space. Precise calibration of price impact, resilience, etc., is known to be extremely challenging and hence it is critical to understand sensitivity of the strategy to these parameters. Our parametric neural network (NN) learner organically scales across 3-6 input dimensions and is shown to accurately approximate optimal strategy across a range of parameter configurations. We provide a fully reproducible Jupyter Notebook with our NN implementation, which is of independent pedagogical interest, demonstrating the ease of use of NN surrogates in (parametric) stochastic control problems.

Binary pointwise labels (aka implicit feedback) are heavily leveraged by deep learning based recommendation algorithms nowadays. In this paper we discuss the limited expressiveness of these labels may fail to accommodate varying degrees of user preference, and thus lead to conflicts during model training, which we call annotation bias. To solve this issue, we find the soft-labeling property of pairwise labels could be utilized to alleviate the bias of pointwise labels. To this end, we propose a momentum contrast framework (MP2) that combines pointwise and pairwise learning for recommendation. MP2 has a three-tower network structure: one user network and two item networks. The two item networks are used for computing pointwise and pairwise loss respectively. To alleviate the influence of the annotation bias, we perform a momentum update to ensure a consistent item representation. Extensive experiments on real-world datasets demonstrate the superiority of our method against state-of-the-art recommendation algorithms.

In this paper, we propose a PAC-Bayesian \textit{a posteriori} parameter selection scheme for adaptive regularized regression in Hilbert scales under general, unknown source conditions. We demonstrate that our approach is adaptive to misspecification, and achieves the optimal learning rate under subgaussian noise. Unlike existing parameter selection schemes, the computational complexity of our approach is independent of sample size. We derive minimax adaptive rates for a new, broad class of Tikhonov-regularized learning problems under general, misspecified source conditions, that notably do not require any conventional a priori assumptions on kernel eigendecay. Using the theory of interpolation, we demonstrate that the spectrum of the Mercer operator can be inferred in the presence of "tight" $L^{\infty}$ embeddings of suitable Hilbert scales. Finally, we prove, that under a $\Delta_2$ condition on the smoothness index functions, our PAC-Bayesian scheme can indeed achieve minimax rates. We discuss applications of our approach to statistical inverse problems and oracle-efficient contextual bandit algorithms.

This paper is devoted to a practical method for ferroalloys consumption modeling and optimization. We consider the problem of selecting the optimal process control parameters based on the analysis of historical data from sensors. We developed approach, which predicts results of chemical reactions and give ferroalloys consumption recommendation. The main features of our method are easy interpretation and noise resistance. Our approach is based on k-means clustering algorithm, decision trees and linear regression. The main idea of the method is to identify situations where processes go similarly. For this, we propose using a k-means based dataset clustering algorithm and a classification algorithm to determine the cluster. This algorithm can be also applied to various technological processes, in this article, we demonstrate its application in metallurgy. To test the application of the proposed method, we used it to optimize ferroalloys consumption in Basic Oxygen Furnace steelmaking when finishing steel in a ladle furnace. The minimum required element content for a given steel grade was selected as the predictive model's target variable, and the required amount of the element to be added to the melt as the optimized variable. Keywords: Clustering, Machine Learning, Linear Regression, Steelmaking, Optimization, Gradient Boosting, Artificial Intelligence, Decision Trees, Recommendation services

Present-day atomistic simulations generate long trajectories of ever more complex systems. Analyzing these data, discovering metastable states, and uncovering their nature is becoming increasingly challenging. In this paper, we first use the variational approach to conformation dynamics to discover the slowest dynamical modes of the simulations. This allows the different metastable states of the system to be located and organized hierarchically. The physical descriptors that characterize metastable states are discovered by means of a machine learning method. We show in the cases of two proteins, Chignolin and Bovine Pancreatic Trypsin Inhibitor, how such analysis can be effortlessly performed in a matter of seconds. Another strength of our approach is that it can be applied to the analysis of both unbiased and biased simulations.

The Model Order Reduction (MOR) technique can provide compact numerical models for fast simulation. Different from the intrusive MOR methods, the non-intrusive MOR does not require access to the Full Order Models (FOMs), especially system matrices. Since the non-intrusive MOR methods strongly rely on the snapshots of the FOMs, constructing good snapshot sets becomes crucial. In this work, we propose a new active learning approach with two novelties. A novel idea with our approach is the use of single-time step snapshots from the system states taken from an estimation of the reduced-state space. These states are selected using a greedy strategy supported by an error estimator based Gaussian Process Regression (GPR). Additionally, we introduce a use case-independent validation strategy based on Probably Approximately Correct (PAC) learning. In this work, we use Artificial Neural Networks (ANNs) to identify the Reduced Order Model (ROM), however the method could be similarly applied to other ROM identification methods. The performance of the whole workflow is tested by a 2-D thermal conduction and a 3-D vacuum furnace model. With little required user interaction and a training strategy independent to a specific use case, the proposed method offers a huge potential for industrial usage to create so-called executable Digital Twins (DTs).

Structural data well exists in Web applications, such as social networks in social media, citation networks in academic websites, and threads data in online forums. Due to the complex topology, it is difficult to process and make use of the rich information within such data. Graph Neural Networks (GNNs) have shown great advantages on learning representations for structural data. However, the non-transparency of the deep learning models makes it non-trivial to explain and interpret the predictions made by GNNs. Meanwhile, it is also a big challenge to evaluate the GNN explanations, since in many cases, the ground-truth explanations are unavailable. In this paper, we take insights of Counterfactual and Factual (CF^2) reasoning from causal inference theory, to solve both the learning and evaluation problems in explainable GNNs. For generating explanations, we propose a model-agnostic framework by formulating an optimization problem based on both of the two casual perspectives. This distinguishes CF^2 from previous explainable GNNs that only consider one of them. Another contribution of the work is the evaluation of GNN explanations. For quantitatively evaluating the generated explanations without the requirement of ground-truth, we design metrics based on Counterfactual and Factual reasoning to evaluate the necessity and sufficiency of the explanations. Experiments show that no matter ground-truth explanations are available or not, CF^2 generates better explanations than previous state-of-the-art methods on real-world datasets. Moreover, the statistic analysis justifies the correlation between the performance on ground-truth evaluation and our proposed metrics.

The development of unmanned aerial vehicles (UAVs) has been gaining momentum in recent years owing to technological advances and a significant reduction in their cost. UAV technology can be used in a wide range of domains, including communication, agriculture, security, and transportation. It may be useful to group the UAVs into clusters/flocks in certain domains, and various challenges associated with UAV usage can be alleviated by clustering. Several computational challenges arise in UAV flock management, which can be solved by using machine learning (ML) methods. In this survey, we describe the basic terms relating to UAVS and modern ML methods, and we provide an overview of related tutorials and surveys. We subsequently consider the different challenges that appear in UAV flocks. For each issue, we survey several machine learning-based methods that have been suggested in the literature to handle the associated challenges. Thereafter, we describe various open issues in which ML can be applied to solve the different challenges of flocks, and we suggest means of using ML methods for this purpose. This comprehensive review may be useful for both researchers and developers in providing a wide view of various aspects of state-of-the-art ML technologies that are applicable to flock management.

Deep Learning has revolutionized the fields of computer vision, natural language understanding, speech recognition, information retrieval and more. However, with the progressive improvements in deep learning models, their number of parameters, latency, resources required to train, etc. have all have increased significantly. Consequently, it has become important to pay attention to these footprint metrics of a model as well, not just its quality. We present and motivate the problem of efficiency in deep learning, followed by a thorough survey of the five core areas of model efficiency (spanning modeling techniques, infrastructure, and hardware) and the seminal work there. We also present an experiment-based guide along with code, for practitioners to optimize their model training and deployment. We believe this is the first comprehensive survey in the efficient deep learning space that covers the landscape of model efficiency from modeling techniques to hardware support. Our hope is that this survey would provide the reader with the mental model and the necessary understanding of the field to apply generic efficiency techniques to immediately get significant improvements, and also equip them with ideas for further research and experimentation to achieve additional gains.