Quantification is the research field that studies methods for counting the number of data points that belong to each class in an unlabeled sample. Traditionally, researchers in this field assume the availability of labelled observations for all classes to induce a quantification model. However, we often face situations where the number of classes is large or even unknown, or we have reliable data for a single class. When inducing a multi-class quantifier is infeasible, we are often concerned with estimates for a specific class of interest. In this context, we have proposed a novel setting known as One-class Quantification (OCQ). In contrast, Positive and Unlabeled Learning (PUL), another branch of Machine Learning, has offered solutions to OCQ, despite quantification not being the focal point of PUL. This article closes the gap between PUL and OCQ and brings both areas together under a unified view. We compare our method, Passive Aggressive Threshold (PAT), against PUL methods and show that PAT generally is the fastest and most accurate algorithm. PAT induces quantification models that can be reused to quantify different samples of data. We additionally introduce Exhaustive TIcE (ExTIcE), an improved version of the PUL algorithm Tree Induction for c Estimation (TIcE). We show that ExTIcE quantifies more accurately than PAT and the other assessed algorithms in scenarios where several negative observations are identical to the positive ones.

Modern machine learning systems are traditionally designed and tested with the overall goal of achieving the best possible performance on average. In this work, we consider an approach to building learning systems which treats the question of "how should we quantify good off-sample performance?" as a key design decision. We describe this proposal using a simple and general formulation, place the current dominant paradigm within the proper historical context, and then survey the literature for more recent developments that depart from tradition and can be viewed as special cases of our proposed methodology.

Quantified Boolean logic results from adding operators to Boolean logic for existentially and universally quantifying variables. This extends the reach of Boolean logic by enabling a variety of applications that have been explored over the decades. The existential quantification of literals (variable states) and its applications have also been studied in the literature. In this paper, we complement this by introducing and studying universal literal quantification and its applications, particularly to explainable AI. We also provide a novel semantics for quantification, discuss the interplay between variable/literal and existential/universal quantification, and identify some classes of Boolean formulas and circuits on which quantification can be done efficiently. Literal quantification is more fine-grained than variable quantification as the latter can be defined in terms of the former, leading to a refinement of quantified Boolean logic with literal quantification as its primitive.

There is currently a large interest in understanding the potential advantages quantum devices can offer for probabilistic modelling. In this work we investigate, within two different oracle models, the probably approximately correct (PAC) learnability of quantum circuit Born machines, i.e., the output distributions of local quantum circuits. We first show a negative result, namely, that the output distributions of super-logarithmic depth Clifford circuits are not sample-efficiently learnable in the statistical query model, i.e., when given query access to empirical expectation values of bounded functions over the sample space. This immediately implies the hardness, for both quantum and classical algorithms, of learning from statistical queries the output distributions of local quantum circuits using any gate set which includes the Clifford group. As many practical generative modelling algorithms use statistical queries -- including those for training quantum circuit Born machines -- our result is broadly applicable and strongly limits the possibility of a meaningful quantum advantage for learning the output distributions of local quantum circuits. As a positive result, we show that in a more powerful oracle model, namely when directly given access to samples, the output distributions of local Clifford circuits are computationally efficiently PAC learnable by a classical learner. Our results are equally applicable to the problems of learning an algorithm for generating samples from the target distribution (generative modelling) and learning an algorithm for evaluating its probabilities (density modelling). They provide the first rigorous insights into the learnability of output distributions of local quantum circuits from the probabilistic modelling perspective.

The prospect of collusive agreements being stabilized via the use of pricing algorithms is widely discussed by antitrust experts and economists. However, the literature is often lacking the perspective of computer scientists, and seems to regularly overestimate the applicability of recent progress in machine learning to the complex coordination problem firms face in forming cartels. Similarly, modelling results supporting the possibility of collusion by learning algorithms often use simple market simulations which allows them to use simple algorithms that do not produce many of the problems machine learning practitioners have to deal with in real-world problems, which could prove to be particularly detrimental to learning collusive agreements. After critically reviewing the literature on algorithmic collusion, and connecting it to results from computer science, we find that while it is likely too early to adapt antitrust law to be able to deal with self-learning algorithms colluding in real markets, other forms of algorithmic collusion, such as hub-and-spoke arrangements facilitated by centralized pricing algorithms might already warrant legislative action.

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As a promising tool to navigate in the vast chemical space, artificial intelligence (AI) is leveraged for drug design. From the year 2017 to 2021, the number of applications of several recent AI models (i.e. graph neural network (GNN), recurrent neural network (RNN), variation autoencoder (VAE), generative adversarial network (GAN), flow and reinforcement learning (RL)) in drug design increases significantly. Many relevant literature reviews exist. However, none of them provides an in-depth summary of many applications of the recent AI models in drug design. To complement the existing literature, this survey includes the theoretical development of the previously mentioned AI models and detailed summaries of 42 recent applications of AI in drug design. Concretely, 13 of them leverage GNN for molecular property prediction and 29 of them use RL and/or deep generative models for molecule generation and optimization. In most cases, the focus of the summary is the models, their variants, and modifications for specific tasks in drug design. Moreover, 60 additional applications of AI in molecule generation and optimization are briefly summarized in a table. Finally, this survey provides a holistic discussion of the abundant applications so that the tasks, potential solutions, and challenges in AI-based drug design become evident.

We present a literature survey on non-interactive computational story generation. The article starts with the presentation of requirements for creative systems, three types of models of creativity (computational, socio-cultural, and individual), and models of human creative writing. Then it reviews each class of story generation approach depending on the used technology: story-schemas, analogy, rules, planning, evolutionary algorithms, implicit knowledge learning, and explicit knowledge learning. Before the concluding section, the article analyses the contributions of the reviewed work to improve the quality of the generated stories. This analysis addresses the description of the story characters, the use of narrative knowledge including about character believability, and the possible lack of more comprehensive or more detailed knowledge or creativity models. Finally, the article presents concluding remarks in the form of suggestions of research topics that might have a significant impact on the advancement of the state of the art on autonomous non-interactive story generation systems. The article concludes that the autonomous generation and adoption of the main idea to be conveyed and the autonomous design of the creativity ensuring criteria are possibly two of most important topics for future research.

The field of quantitative analytics has transformed the world of sports over the last decade. To date, these analytic approaches are statistical at their core, characterizing what is and what was, while using this information to drive decisions about what to do in the future. However, as we often view team sports, such as soccer, hockey, and baseball, as pairwise win-lose encounters, it seems natural to model these as zero-sum games. We propose such a model for one important class of sports encounters: a baseball at-bat, which is a matchup between a pitcher and a batter. Specifically, we propose a novel model of this encounter as a zero-sum stochastic game, in which the goal of the batter is to get on base, an outcome the pitcher aims to prevent. The value of this game is the on-base percentage (i.e., the probability that the batter gets on base). In principle, this stochastic game can be solved using classical approaches. The main technical challenges lie in predicting the distribution of pitch locations as a function of pitcher intention, predicting the distribution of outcomes if the batter decides to swing at a pitch, and characterizing the level of patience of a particular batter. We address these challenges by proposing novel pitcher and batter representations as well as a novel deep neural network architecture for outcome prediction. Our experiments using Kaggle data from the 2015 to 2018 Major League Baseball seasons demonstrate the efficacy of the proposed approach.

Sentence Ordering refers to the task of rearranging a set of sentences into the appropriate coherent order. For this task, most previous approaches have explored global context-based end-to-end methods using Sequence Generation techniques. In this paper, we put forward a set of robust local and global context-based pairwise ordering strategies, leveraging which our prediction strategies outperform all previous works in this domain. Our proposed encoding method utilizes the paragraph's rich global contextual information to predict the pairwise order using novel transformer architectures. Analysis of the two proposed decoding strategies helps better explain error propagation in pairwise models. This approach is the most accurate pure pairwise model and our encoding strategy also significantly improves the performance of other recent approaches that use pairwise models, including the previous state-of-the-art, demonstrating the research novelty and generalizability of this work. Additionally, we show how the pre-training task for ALBERT helps it to significantly outperform BERT, despite having considerably lesser parameters. The extensive experimental results, architectural analysis and ablation studies demonstrate the effectiveness and superiority of the proposed models compared to the previous state-of-the-art, besides providing a much better understanding of the functioning of pairwise models.