pwc-archive/papers-with-abstracts huggingface dataset:
Unified theory of atom-centered representations and message-passing machine-learning schemes
Authors: Jigyasa Nigam, Sergey Pozdnyakov, Guillaume Fraux, Michele Ceriotti
Date: 2022-02-03 00:00:00
Tasks: BIG-bench Machine Learning

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-centered environments, that are associated with an atomic property or with an atomic contribution to an extensive macroscopic quantity. Frameworks in this class can be understood in terms of atom-centered density correlations (ACDC), that are used as a basis for a body-ordered, symmetry-adapted expansion of the targets. Several other schemes, that gather information on the relationship between neighboring atoms using "message-passing" ideas, cannot be directly mapped to correlations centered around a single atom. We generalize the ACDC framework to include multi-centered information, generating representations that provide a complete linear basis to regress symmetric functions of atomic coordinates, and provides a coherent foundation to systematize our understanding of both atom-centered and message-passing, invariant and equivariant machine-learning schemes.
Doubly Robust Off-Policy Evaluation for Ranking Policies under the Cascade Behavior Model
Authors: Haruka Kiyohara, Yuta Saito, Tatsuya Matsuhiro, Yusuke Narita, Nobuyuki Shimizu, Yasuo Yamamoto
Date: 2022-02-03 00:00:00
Tasks: Multi-Armed Bandits, Off-policy evaluation, Recommendation Systems

In real-world recommender systems and search engines, optimizing ranking decisions to present a ranked list of relevant items is critical. Off-policy evaluation (OPE) for ranking policies is thus gaining a growing interest because it enables performance estimation of new ranking policies using only logged data. Although OPE in contextual bandits has been studied extensively, its naive application to the ranking setting faces a critical variance issue due to the huge item space. To tackle this problem, previous studies introduce some assumptions on user behavior to make the combinatorial item space tractable. However, an unrealistic assumption may, in turn, cause serious bias. Therefore, appropriately controlling the bias-variance tradeoff by imposing a reasonable assumption is the key for success in OPE of ranking policies. To achieve a well-balanced bias-variance tradeoff, we propose the Cascade Doubly Robust estimator building on the cascade assumption, which assumes that a user interacts with items sequentially from the top position in a ranking. We show that the proposed estimator is unbiased in more cases compared to existing estimators that make stronger assumptions. Furthermore, compared to a previous estimator based on the same cascade assumption, the proposed estimator reduces the variance by leveraging a control variate. Comprehensive experiments on both synthetic and real-world data demonstrate that our estimator leads to more accurate OPE than existing estimators in a variety of settings.
Byzantine-Robust Decentralized Learning via ClippedGossip
Authors: Lie He, Sai Praneeth Karimireddy, Martin Jaggi
Date: 2022-02-03 00:00:00
Tasks: Federated Learning

In this paper, we study the challenging task of Byzantine-robust decentralized training on arbitrary communication graphs. Unlike federated learning where workers communicate through a server, workers in the decentralized environment can only talk to their neighbors, making it harder to reach consensus and benefit from collaborative training. To address these issues, we propose a ClippedGossip algorithm for Byzantine-robust consensus and optimization, which is the first to provably converge to a $O(\delta_{\max}\zeta^2/\gamma^2)$ neighborhood of the stationary point for non-convex objectives under standard assumptions. Finally, we demonstrate the encouraging empirical performance of ClippedGossip under a large number of attacks.
Influence-Augmented Local Simulators: A Scalable Solution for Fast Deep RL in Large Networked Systems
Authors: Miguel Suau, Jinke He, Matthijs T. J. Spaan, Frans A. Oliehoek
Date: 2022-02-03 00:00:00
Tasks: Reinforcement Learning (RL)

Learning effective policies for real-world problems is still an open challenge for the field of reinforcement learning (RL). The main limitation being the amount of data needed and the pace at which that data can be obtained. In this paper, we study how to build lightweight simulators of complicated systems that can run sufficiently fast for deep RL to be applicable. We focus on domains where agents interact with a reduced portion of a larger environment while still being affected by the global dynamics. Our method combines the use of local simulators with learned models that mimic the influence of the global system. The experiments reveal that incorporating this idea into the deep RL workflow can considerably accelerate the training process and presents several opportunities for the future.
Challenging Common Assumptions in Convex Reinforcement Learning
Authors: Mirco Mutti, Riccardo De Santi, Piersilvio De Bartolomeis, Marcello Restelli
Date: 2022-02-03 00:00:00
Tasks: Imitation Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

The classic Reinforcement Learning (RL) formulation concerns the maximization of a scalar reward function. More recently, convex RL has been introduced to extend the RL formulation to all the objectives that are convex functions of the state distribution induced by a policy. Notably, convex RL covers several relevant applications that do not fall into the scalar formulation, including imitation learning, risk-averse RL, and pure exploration. In classic RL, it is common to optimize an infinite trials objective, which accounts for the state distribution instead of the empirical state visitation frequencies, even though the actual number of trajectories is always finite in practice. This is theoretically sound since the infinite trials and finite trials objectives can be proved to coincide and thus lead to the same optimal policy. In this paper, we show that this hidden assumption does not hold in the convex RL setting. In particular, we show that erroneously optimizing the infinite trials objective in place of the actual finite trials one, as it is usually done, can lead to a significant approximation error. Since the finite trials setting is the default in both simulated and real-world RL, we believe shedding light on this issue will lead to better approaches and methodologies for convex RL, impacting relevant research areas such as imitation learning, risk-averse RL, and pure exploration among others.
A benchmark of state-of-the-art sound event detection systems evaluated on synthetic soundscapes
Authors: Francesca Ronchini, Romain Serizel
Date: 2022-02-03 00:00:00
Tasks: Data Augmentation, Event Detection, Segmentation, Sound Event Detection, Temporal Localization

This paper proposes a benchmark of submissions to Detection and Classification Acoustic Scene and Events 2021 Challenge (DCASE) Task 4 representing a sampling of the state-of-the-art in Sound Event Detection task. The submissions are evaluated according to the two polyphonic sound detection score scenarios proposed for the DCASE 2021 Challenge Task 4, which allow to make an analysis on whether submissions are designed to perform fine-grained temporal segmentation, coarse-grained temporal segmentation, or have been designed to be polyvalent on the scenarios proposed. We study the solutions proposed by participants to analyze their robustness to varying level target to non-target signal-to-noise ratio and to temporal localization of target sound events. A last experiment is proposed in order to study the impact of non-target events on systems outputs. Results show that systems adapted to provide coarse segmentation outputs are more robust to different target to non-target signal-to-noise ratio and, with the help of specific data augmentation methods, they are more robust to time localization of the original event. Results of the last experiment display that systems tend to spuriously predict short events when non-target events are present. This is particularly true for systems that are tailored to have a fine segmentation.
Bayesian MRI Reconstruction with Joint Uncertainty Estimation using Diffusion Models
Authors: GuanXiong Luo, Moritz Blumenthal, Martin Heide, Martin Uecker
Date: 2022-02-03 00:00:00
Tasks: MRI Reconstruction

We introduce a framework that enables efficient sampling from learned probability distributions for MRI reconstruction. Different from conventional deep learning-based MRI reconstruction techniques, samples are drawn from the posterior distribution given the measured k-space using the Markov chain Monte Carlo (MCMC) method. In addition to the maximum a posteriori (MAP) estimate for the image, which can be obtained with conventional methods, the minimum mean square error (MMSE) estimate and uncertainty maps can also be computed. The data-driven Markov chains are constructed from the generative model learned from a given image database and are independent of the forward operator that is used to model the k-space measurement. This provides flexibility because the method can be applied to k-space acquired with different sampling schemes or receive coils using the same pre-trained models. Furthermore, we use a framework based on a reverse diffusion process to be able to utilize advanced generative models. The performance of the method is evaluated on an open dataset using 10-fold undersampling in k-space.
A unified surrogate-based scheme for black-box and preference-based optimization
Authors: Davide Previtali, Mirko Mazzoleni, Antonio Ferramosca, Fabio Previdi
Date: 2022-02-03 00:00:00
Tasks: global-optimization

Black-box and preference-based optimization algorithms are global optimization procedures that aim to find the global solutions of an optimization problem using, respectively, the least amount of function evaluations or sample comparisons as possible. In the black-box case, the analytical expression of the objective function is unknown and it can only be evaluated through a (costly) computer simulation or an experiment. In the preference-based case, the objective function is still unknown but it corresponds to the subjective criterion of an individual. So, it is not possible to quantify such criterion in a reliable and consistent way. Therefore, preference-based optimization algorithms seek global solutions using only comparisons between couples of different samples, for which a human decision-maker indicates which of the two is preferred. Quite often, the black-box and preference-based frameworks are covered separately and are handled using different techniques. In this paper, we show that black-box and preference-based optimization problems are closely related and can be solved using the same family of approaches, namely surrogate-based methods. Moreover, we propose the generalized Metric Response Surface (gMRS) algorithm, an optimization scheme that is a generalization of the popular MSRS framework. Finally, we provide a convergence proof for the proposed optimization method.
Minimax rate of consistency for linear models with missing values
Authors: Alexis Ayme, Claire Boyer, Aymeric Dieuleveut, Erwan Scornet
Date: 2022-02-03 00:00:00
Tasks: Missing Values

Missing values arise in most real-world data sets due to the aggregation of multiple sources and intrinsically missing information (sensor failure, unanswered questions in surveys...). In fact, the very nature of missing values usually prevents us from running standard learning algorithms. In this paper, we focus on the extensively-studied linear models, but in presence of missing values, which turns out to be quite a challenging task. Indeed, the Bayes rule can be decomposed as a sum of predictors corresponding to each missing pattern. This eventually requires to solve a number of learning tasks, exponential in the number of input features, which makes predictions impossible for current real-world datasets. First, we propose a rigorous setting to analyze a least-square type estimator and establish a bound on the excess risk which increases exponentially in the dimension. Consequently, we leverage the missing data distribution to propose a new algorithm, andderive associated adaptive risk bounds that turn out to be minimax optimal. Numerical experiments highlight the benefits of our method compared to state-of-the-art algorithms used for predictions with missing values.
Fast and explainable clustering based on sorting
Authors: Xinye Chen, Stefan Güttel
Date: 2022-02-03 00:00:00
Tasks: Clustering

We introduce a fast and explainable clustering method called CLASSIX. It consists of two phases, namely a greedy aggregation phase of the sorted data into groups of nearby data points, followed by the merging of groups into clusters. The algorithm is controlled by two scalar parameters, namely a distance parameter for the aggregation and another parameter controlling the minimal cluster size. Extensive experiments are conducted to give a comprehensive evaluation of the clustering performance on synthetic and real-world datasets, with various cluster shapes and low to high feature dimensionality. Our experiments demonstrate that CLASSIX competes with state-of-the-art clustering algorithms. The algorithm has linear space complexity and achieves near linear time complexity on a wide range of problems. Its inherent simplicity allows for the generation of intuitive explanations of the computed clusters.
Deep Hierarchy in Bandits
Authors: Joey Hong, Branislav Kveton, Sumeet Katariya, Manzil Zaheer, Mohammad Ghavamzadeh
Date: 2022-02-03 00:00:00
Tasks: Thompson Sampling

Mean rewards of actions are often correlated. The form of these correlations may be complex and unknown a priori, such as the preferences of a user for recommended products and their categories. To maximize statistical efficiency, it is important to leverage these correlations when learning. We formulate a bandit variant of this problem where the correlations of mean action rewards are represented by a hierarchical Bayesian model with latent variables. Since the hierarchy can have multiple layers, we call it deep. We propose a hierarchical Thompson sampling algorithm (HierTS) for this problem, and show how to implement it efficiently for Gaussian hierarchies. The efficient implementation is possible due to a novel exact hierarchical representation of the posterior, which itself is of independent interest. We use this exact posterior to analyze the Bayes regret of HierTS in Gaussian bandits. Our analysis reflects the structure of the problem, that the regret decreases with the prior width, and also shows that hierarchies reduce the regret by non-constant factors in the number of actions. We confirm these theoretical findings empirically, in both synthetic and real-world experiments.
Deep Learning Algorithm for Threat Detection in Hackers Forum (Deep Web)
Authors: Victor Adewopo, Bilal Gonen, Nelly Elsayed, Murat Ozer, Zaghloul Saad Elsayed
Date: 2022-02-03 00:00:00

In our current society, the inter-connectivity of devices provides easy access for netizens to utilize cyberspace technology for illegal activities. The deep web platform is a consummative ecosystem shielded by boundaries of trust, information sharing, trade-off, and review systems. Domain knowledge is shared among experts in hacker's forums which contain indicators of compromise that can be explored for cyberthreat intelligence. Developing tools that can be deployed for threat detection is integral in securing digital communication in cyberspace. In this paper, we addressed the use of TOR relay nodes for anonymizing communications in deep web forums. We propose a novel approach for detecting cyberthreats using a deep learning algorithm Long Short-Term Memory (LSTM). The developed model outperformed the experimental results of other researchers in this problem domain with an accuracy of 94\% and precision of 90\%. Our model can be easily deployed by organizations in securing digital communications and detection of vulnerability exposure before cyberattack.
SparGE: Sparse Coding-based Patient Similarity Learning via Low-rank Constraints and Graph Embedding
Authors: Xian Wei, See Kiong Ng, Tongtong Zhang, Yingjie Liu
Date: 2022-02-03 00:00:00
Tasks: BIG-bench Machine Learning, Denoising, Graph Embedding, Missing Values

Patient similarity assessment (PSA) is pivotal to evidence-based and personalized medicine, enabled by analyzing the increasingly available electronic health records (EHRs). However, machine learning approaches for PSA has to deal with inherent data deficiencies of EHRs, namely missing values, noise, and small sample sizes. In this work, an end-to-end discriminative learning framework, called SparGE, is proposed to address these data challenges of EHR for PSA. SparGE measures similarity by jointly sparse coding and graph embedding. First, we use low-rank constrained sparse coding to identify and calculate weight for similar patients, while denoising against missing values. Then, graph embedding on sparse representations is adopted to measure the similarity between patient pairs via preserving local relationships defined by distances. Finally, a global cost function is constructed to optimize related parameters. Experimental results on two private and public real-world healthcare datasets, namely SingHEART and MIMIC-III, show that the proposed SparGE significantly outperforms other machine learning patient similarity methods.
GALAXY: Graph-based Active Learning at the Extreme
Authors: Jifan Zhang, Julian Katz-Samuels, Robert Nowak
Date: 2022-02-03 00:00:00
Tasks: Active Learning

Active learning is a label-efficient approach to train highly effective models while interactively selecting only small subsets of unlabelled data for labelling and training. In "open world" settings, the classes of interest can make up a small fraction of the overall dataset -- most of the data may be viewed as an out-of-distribution or irrelevant class. This leads to extreme class-imbalance, and our theory and methods focus on this core issue. We propose a new strategy for active learning called GALAXY (Graph-based Active Learning At the eXtrEme), which blends ideas from graph-based active learning and deep learning. GALAXY automatically and adaptively selects more class-balanced examples for labeling than most other methods for active learning. Our theory shows that GALAXY performs a refined form of uncertainty sampling that gathers a much more class-balanced dataset than vanilla uncertainty sampling. Experimentally, we demonstrate GALAXY's superiority over existing state-of-art deep active learning algorithms in unbalanced vision classification settings generated from popular datasets.
Learning with Asymmetric Kernels: Least Squares and Feature Interpretation
Authors: Mingzhen He, Fan He, Lei Shi, Xiaolin Huang, Johan A. K. Suykens
Date: 2022-02-03 00:00:00

Asymmetric kernels naturally exist in real life, e.g., for conditional probability and directed graphs. However, most of the existing kernel-based learning methods require kernels to be symmetric, which prevents the use of asymmetric kernels. This paper addresses the asymmetric kernel-based learning in the framework of the least squares support vector machine named AsK-LS, resulting in the first classification method that can utilize asymmetric kernels directly. We will show that AsK-LS can learn with asymmetric features, namely source and target features, while the kernel trick remains applicable, i.e., the source and target features exist but are not necessarily known. Besides, the computational burden of AsK-LS is as cheap as dealing with symmetric kernels. Experimental results on the Corel database, directed graphs, and the UCI database will show that in the case asymmetric information is crucial, the proposed AsK-LS can learn with asymmetric kernels and performs much better than the existing kernel methods that have to do symmetrization to accommodate asymmetric kernels.
Fair Representation Clustering with Several Protected Classes
Authors: Zhen Dai, Yury Makarychev, Ali Vakilian
Date: 2022-02-03 00:00:00
Tasks: Clustering, Fairness

We study the problem of fair $k$-median where each cluster is required to have a fair representation of individuals from different groups. In the fair representation $k$-median problem, we are given a set of points $X$ in a metric space. Each point $x\in X$ belongs to one of $\ell$ groups. Further, we are given fair representation parameters $\alpha_j$ and $\beta_j$ for each group $j\in [\ell]$. We say that a $k$-clustering $C_1, \cdots, C_k$ fairly represents all groups if the number of points from group $j$ in cluster $C_i$ is between $\alpha_j |C_i|$ and $\beta_j |C_i|$ for every $j\in[\ell]$ and $i\in [k]$. The goal is to find a set $\mathcal{C}$ of $k$ centers and an assignment $\phi: X\rightarrow \mathcal{C}$ such that the clustering defined by $(\mathcal{C}, \phi)$ fairly represents all groups and minimizes the $\ell_1$-objective $\sum_{x\in X} d(x, \phi(x))$. We present an $O(\log k)$-approximation algorithm that runs in time $n^{O(\ell)}$. Note that the known algorithms for the problem either (i) violate the fairness constraints by an additive term or (ii) run in time that is exponential in both $k$ and $\ell$. We also consider an important special case of the problem where $\alpha_j = \beta_j = \frac{f_j}{f}$ and $f_j, f \in \mathbb{N}$ for all $j\in [\ell]$. For this special case, we present an $O(\log k)$-approximation algorithm that runs in $(kf)^{O(\ell)}\log n + poly(n)$ time.
An Empirical Review of Optimization Techniques for Quantum Variational Circuits
Authors: Owen Lockwood
Date: 2022-02-03 00:00:00

Quantum Variational Circuits (QVCs) are often claimed as one of the most potent uses of both near term and long term quantum hardware. The standard approaches to optimizing these circuits rely on a classical system to compute the new parameters at every optimization step. However, this process can be extremely challenging, due to the nature of navigating the exponentially scaling complex Hilbert space, barren plateaus, and the noise present in all foreseeable quantum hardware. Although a variety of optimization algorithms are employed in practice, there is often a lack of theoretical or empirical motivations for this choice. To this end we empirically evaluate the potential of many common gradient and gradient free optimizers on a variety of optimization tasks. These tasks include both classical and quantum data based optimization routines. Our evaluations were conducted in both noise free and noisy simulations. The large number of problems and optimizers evaluated yields strong empirical guidance for choosing optimizers for QVCs that is currently lacking.