The Exa.TrkX project has applied geometric learning concepts such as metric learning and graph neural networks to HEP particle tracking. Exa.TrkX's tracking pipeline groups detector measurements to form track candidates and filters them. The pipeline, originally developed using the TrackML dataset (a simulation of an LHC-inspired tracking detector), has been demonstrated on other detectors, including DUNE Liquid Argon TPC and CMS High-Granularity Calorimeter. This paper documents new developments needed to study the physics and computing performance of the Exa.TrkX pipeline on the full TrackML dataset, a first step towards validating the pipeline using ATLAS and CMS data. The pipeline achieves tracking efficiency and purity similar to production tracking algorithms. Crucially for future HEP applications, the pipeline benefits significantly from GPU acceleration, and its computational requirements scale close to linearly with the number of particles in the event.

Approximate methods, such as empirical force fields (FFs) [1-3], are an integral part of modern computational chemistry and materials science. While the application of first-principles methods, such as density functional theory (DFT), to even moderately sized molecular and material systems is computationally very expensive, approximate methods allow for simulations of large systems over long time scales. During the last decades, machine-learned potentials (MLPs) [4-33] have risen in popularity due to their ability to be as accurate as the respective first principles reference methods, the transferability to arbitrary-sized systems, and the capability of describing bond breaking and bond formation as opposed to empirical FFs [34]. Interpolating abilities of neural networks (NNs) [35] promoted their broad application in computational chemistry and materials science. NNs were initially applied to represent potential energy surfaces (PESs) of small atomistic systems [36, 37] and were later extended to high-dimensional systems [21].

Readers will learn how to implement a variety of popular data mining algorithms in Python (a free and open-source software) to tackle business problems and opportunities. This is the sixth version of this successful text, and the first using Python. It covers both statistical and machine learning algorithms for prediction, classification, visualization, dimension reduction, recommender systems, clustering, text mining and network analysis. Data Mining for Business Analytics: Concepts, Techniques, and Applications in Python is an ideal textbook for graduate and upper-undergraduate level courses in data mining, predictive analytics, and business analytics. This new edition is also an excellent reference for analysts, researchers, and practitioners working with quantitative methods in the fields of business, finance, marketing, computer science, and information technology. "This book has by far the most comprehensive review of business analytics methods that I have ever seen, covering everything from classical approaches such as linear and logistic regression, through to modern methods like neural networks, bagging and boosting, and even much more business specific procedures such as social network analysis and text mining.

A new study has found that a material can mimic the sea slug's most essential intelligence features. The discovery is a step toward building hardware that could help make AI more efficient and reliable for technology ranging from self-driving cars and surgical robots to social media algorithms. The study, publishing this week in the Proceedings of the National Academy of Sciences, was conducted by a team of researchers from Purdue University, Rutgers University, the University of Georgia and Argonne National Laboratory. "Through studying sea slugs, neuroscientists discovered the hallmarks of intelligence that are fundamental to any organism's survival," said Shriram Ramanathan, a Purdue professor of materials engineering. "We want to take advantage of that mature intelligence in animals to accelerate the development of AI." Two main signs of intelligence that neuroscientists have learned from sea slugs are habituation and sensitization.

Different passenger demand rates in transit stations underscore the importance of adopting operational strategies to provide a demand-responsive service. Aiming at improving passengers' travel time, the present study introduces an advanced data-driven optimization approach to determine the optimal stop-skip pattern in urban rail transit lines. In detail, first, using the time-series smart card data for an entire month, we employ a Long Short-Term Memory (LSTM) deep learning model to predict the station-level demand rates for the peak hour. This prediction is based on four preceding hours and is especially important knowing that the true demand rates of the peak hour are posterior information that can be obtained only after the peak hour operation is finished. Moreover, utilizing a real-time prediction instead of assuming fixed demand rates, allows us to account for unexpected real-time changes which can be detrimental to the subsequent analyses. Then, we integrate the output of the LSTM model as an input to an optimization model with the objective of minimizing patrons' total travel time. Considering the exponential nature of the problem, we propose an Ant Colony Optimization technique to solve the problem in a desirable amount of time. Finally, the performance of the proposed models and the solution algorithm is assessed using real case data. The results suggest that the proposed approach can enhance the performance of the service by improving both passengers' in-vehicle time as well as passengers' waiting time.

The human ability to repurpose objects and processes is universal, but it is not a well-understood aspect of human intelligence. Repurposing arises in everyday situations such as finding substitutes for missing ingredients when cooking, or for unavailable tools when doing DIY. It also arises in critical, unprecedented situations needing crisis management. After natural disasters and during wartime, people must repurpose the materials and processes available to make shelter, distribute food, etc. Repurposing is equally important in professional life (e.g. clinicians often repurpose medicines off-license) and in addressing societal challenges (e.g. finding new roles for waste products,). Despite the importance of repurposing, the topic has received little academic attention. By considering examples from a variety of domains such as every-day activities, drug repurposing and natural disasters, we identify some principle characteristics of the process and describe some technical challenges that would be involved in modelling and simulating it. We consider cases of both substitution, i.e. finding an alternative for a missing resource, and exploitation, i.e. identifying a new role for an existing resource. We argue that these ideas could be developed into general formal theory of repurposing, and that this could then lead to the development of AI methods based on commonsense reasoning, argumentation, ontological reasoning, and various machine learning methods, to develop tools to support repurposing in practice.

Many mathematical algorithms that we use in data science and machine learning require numeric data. And many algorithms tend to be very complex to implement (such as Support Vector Machines or Local Linear Embedding, which we previously discussed). But, association rule mining is perfect for categorical (non-numeric) data and it involves nothing more than simple counting! What we have here is a simple algorithm with not so simplistic results! The ratio of actionable insights discovery potential (high) to algorithm complexity (low) is quite large and atypical, IMHO.

Machine learning techniques allow a direct mapping of atomic positions and nuclear charges to the potential energy surface with almost ab-initio accuracy and the computational efficiency of empirical potentials. In this work we propose a machine learning method for constructing high-dimensional potential energy surfaces based on feed-forward neural networks. As input to the neural network we propose an extendable invariant local molecular descriptor constructed from geometric moments. Their formulation via pairwise distance vectors and tensor contractions allows a very efficient implementation on graphical processing units (GPUs). The atomic species is encoded in the molecular descriptor, which allows the restriction to one neural network for the training of all atomic species in the data set. We demonstrate that the accuracy of the developed approach in representing both chemical and configurational spaces is comparable to the one of several established machine learning models. Due to its high accuracy and efficiency, the proposed machine-learned potentials can be used for any further tasks, for example the optimization of molecular geometries, the calculation of rate constants or molecular dynamics.

Simultaneous machine translation (SiMT) generates translation before reading the entire source sentence and hence it has to trade off between translation quality and latency. To fulfill the requirements of different translation quality and latency in practical applications, the previous methods usually need to train multiple SiMT models for different latency levels, resulting in large computational costs. In this paper, we propose a universal SiMT model with Mixture-of-Experts Wait-k Policy to achieve the best translation quality under arbitrary latency with only one trained model. Specifically, our method employs multi-head attention to accomplish the mixture of experts where each head is treated as a wait-k expert with its own waiting words number, and given a test latency and source inputs, the weights of the experts are accordingly adjusted to produce the best translation. Experiments on three datasets show that our method outperforms all the strong baselines under different latency, including the state-of-the-art adaptive policy.

Ultrasonic methods have great potential applications to detect and characterize defects in multi-layered bonded composites. However, it remains challenging to quantitatively reconstruct defects, such as disbonds and kissing bonds, that influence the integrity of adhesive bonds and seriously reduce the strength of assemblies. In this work, an ultrasonic method based on the supervised fully convolutional network (FCN) is proposed to quantitatively reconstruct defects hidden in multi-layered bonded composites. In the training process of this method, an FCN establishes a non-linear mapping from measured ultrasonic data to the corresponding velocity models of multi-layered bonded composites. In the predicting process, the trained network obtained from the training process is used to directly reconstruct the velocity models from the new measured ultrasonic data of adhesively bonded composites. The presented FCN-based inversion method can automatically extract useful features in multi-layered composites. Although this method is computationally expensive in the training process, the prediction itself in the online phase takes only seconds. The numerical results show that the FCN-based ultrasonic inversion method is capable to accurately reconstruct ultrasonic velocity models of the high contrast defects, which has great potential for online detection of adhesively bonded composites.