Machine Learning (ML) algorithms are powerful data-driven tools for approximating high-dimensional or non-linear nuisance functions which are useful in practice because the true functional form of the predictors is ex-ante unknown. In this paper, we develop estimators of policy interventions from panel data which allow for non-linear effects of the confounding regressors, and investigate the performance of these estimators using three well-known ML algorithms, specifically, LASSO, classification and regression trees, and random forests. We use Double Machine Learning (DML) (Chernozhukov et al., 2018) for the estimation of causal effects of homogeneous treatments with unobserved individual heterogeneity (fixed effects) and no unobserved confounding by extending Robinson (1988)'s partially linear regression model. We develop three alternative approaches for handling unobserved individual heterogeneity based on extending the within-group estimator, first-difference estimator, and correlated random effect estimator (Mundlak, 1978) for non-linear models. Using Monte Carlo simulations, we find that conventional least squares estimators can perform well even if the data generating process is non-linear, but there are substantial performance gains in terms of bias reduction under a process where the true effect of the regressors is non-linear and discontinuous. However, for the same scenarios, we also find -- despite extensive hyperparameter tuning -- inference to be problematic for both tree-based learners because these lead to highly non-normal estimator distributions and the estimator variance being severely under-estimated. This contradicts the performance of trees in other circumstances and requires further investigation. Finally, we provide an illustrative example of DML for observational panel data showing the impact of the introduction of the national minimum wage in the UK.
In molecular dynamics (MD) simulations, rare events, such as protein folding, are typically studied by means of enhanced sampling techniques, most of which rely on the definition of a collective variable (CV) along which the acceleration occurs. Obtaining an expressive CV is crucial, but often hindered by the lack of information about the particular event, e.g., the transition from unfolded to folded conformation. We propose a simulation-free data augmentation strategy using physics-inspired metrics to generate geodesic interpolations resembling protein folding transitions, thereby improving sampling efficiency without true transition state samples. Leveraging interpolation progress parameters, we introduce a regression-based learning scheme for CV models, which outperforms classifier-based methods when transition state data is limited and noisy
Extremely large aperture arrays can enable unprecedented spatial multiplexing in beyond 5G systems due to their extremely narrow beamfocusing capabilities. However, acquiring the spatial correlation matrix to enable efficient channel estimation is a complex task due to the vast number of antenna dimensions. Recently, a new estimation method called the "reduced-subspace least squares (RS-LS) estimator" has been proposed for densely packed arrays. This method relies solely on the geometry of the array to limit the estimation resources. In this paper, we address a gap in the existing literature by deriving the average spectral efficiency for a certain distribution of user equipments (UEs) and a lower bound on it when using the RS-LS estimator. This bound is determined by the channel gain and the statistics of the normalized spatial correlation matrices of potential UEs but, importantly, does not require knowledge of a specific UE's spatial correlation matrix. We establish that there exists a pilot length that maximizes this expression. Additionally, we derive an approximate expression for the optimal pilot length under low signal-to-noise ratio (SNR) conditions. Simulation results validate the tightness of the derived lower bound and the effectiveness of using the optimized pilot length.
We investigate the problem of jointly testing multiple hypotheses and estimating a random parameter of the underlying distribution in a sequential setup. The aim is to jointly infer the true hypothesis and the true parameter while using on average as few samples as possible and keeping the detection and estimation errors below predefined levels. Based on mild assumptions on the underlying model, we propose an asymptotically optimal procedure, i.e., a procedure that becomes optimal when the tolerated detection and estimation error levels tend to zero. The implementation of the resulting asymptotically optimal stopping rule is computationally cheap and, hence, applicable for high-dimensional data. We further propose a projected quasi-Newton method to optimally choose the coefficients that parameterize the instantaneous cost function such that the constraints are fulfilled with equality. The proposed theory is validated by numerical examples.
Quantum computing holds immense potential for solving classically intractable problems by leveraging the unique properties of quantum mechanics. The scalability of quantum architectures remains a significant challenge. Multi-core quantum architectures are proposed to solve the scalability problem, arising a new set of challenges in hardware, communications and compilation, among others. One of these challenges is to adapt a quantum algorithm to fit within the different cores of the quantum computer. This paper presents a novel approach for circuit partitioning using Deep Reinforcement Learning, contributing to the advancement of both quantum computing and graph partitioning. This work is the first step in integrating Deep Reinforcement Learning techniques into Quantum Circuit Mapping, opening the door to a new paradigm of solutions to such problems.
The existence of representative datasets is a prerequisite of many successful artificial intelligence and machine learning models. However, the subsequent application of these models often involves scenarios that are inadequately represented in the data used for training. The reasons for this are manifold and range from time and cost constraints to ethical considerations. As a consequence, the reliable use of these models, especially in safety-critical applications, is a huge challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches, and eventually to increase the generalization capability of these models. Furthermore, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-based models with existing knowledge. The identified approaches are structured according to the categories integration, extraction and conformity. Special attention is given to applications in the field of autonomous driving.
Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of GNNs. Although most of GNNs basically follow a message passing manner, litter effort has been made to discover and analyze their essential relations. In this paper, we establish a surprising connection between different propagation mechanisms with a unified optimization problem, showing that despite the proliferation of various GNNs, in fact, their proposed propagation mechanisms are the optimal solution optimizing a feature fitting function over a wide class of graph kernels with a graph regularization term. Our proposed unified optimization framework, summarizing the commonalities between several of the most representative GNNs, not only provides a macroscopic view on surveying the relations between different GNNs, but also further opens up new opportunities for flexibly designing new GNNs. With the proposed framework, we discover that existing works usually utilize naive graph convolutional kernels for feature fitting function, and we further develop two novel objective functions considering adjustable graph kernels showing low-pass or high-pass filtering capabilities respectively. Moreover, we provide the convergence proofs and expressive power comparisons for the proposed models. Extensive experiments on benchmark datasets clearly show that the proposed GNNs not only outperform the state-of-the-art methods but also have good ability to alleviate over-smoothing, and further verify the feasibility for designing GNNs with our unified optimization framework.
Named entity recognition (NER) is the task to identify text spans that mention named entities, and to classify them into predefined categories such as person, location, organization etc. NER serves as the basis for a variety of natural language applications such as question answering, text summarization, and machine translation. Although early NER systems are successful in producing decent recognition accuracy, they often require much human effort in carefully designing rules or features. In recent years, deep learning, empowered by continuous real-valued vector representations and semantic composition through nonlinear processing, has been employed in NER systems, yielding stat-of-the-art performance. In this paper, we provide a comprehensive review on existing deep learning techniques for NER. We first introduce NER resources, including tagged NER corpora and off-the-shelf NER tools. Then, we systematically categorize existing works based on a taxonomy along three axes: distributed representations for input, context encoder, and tag decoder. Next, we survey the most representative methods for recent applied techniques of deep learning in new NER problem settings and applications. Finally, we present readers with the challenges faced by NER systems and outline future directions in this area.
High spectral dimensionality and the shortage of annotations make hyperspectral image (HSI) classification a challenging problem. Recent studies suggest that convolutional neural networks can learn discriminative spatial features, which play a paramount role in HSI interpretation. However, most of these methods ignore the distinctive spectral-spatial characteristic of hyperspectral data. In addition, a large amount of unlabeled data remains an unexploited gold mine for efficient data use. Therefore, we proposed an integration of generative adversarial networks (GANs) and probabilistic graphical models for HSI classification. Specifically, we used a spectral-spatial generator and a discriminator to identify land cover categories of hyperspectral cubes. Moreover, to take advantage of a large amount of unlabeled data, we adopted a conditional random field to refine the preliminary classification results generated by GANs. Experimental results obtained using two commonly studied datasets demonstrate that the proposed framework achieved encouraging classification accuracy using a small number of data for training.
Deep neural networks (DNNs) have been found to be vulnerable to adversarial examples resulting from adding small-magnitude perturbations to inputs. Such adversarial examples can mislead DNNs to produce adversary-selected results. Different attack strategies have been proposed to generate adversarial examples, but how to produce them with high perceptual quality and more efficiently requires more research efforts. In this paper, we propose AdvGAN to generate adversarial examples with generative adversarial networks (GANs), which can learn and approximate the distribution of original instances. For AdvGAN, once the generator is trained, it can generate adversarial perturbations efficiently for any instance, so as to potentially accelerate adversarial training as defenses. We apply AdvGAN in both semi-whitebox and black-box attack settings. In semi-whitebox attacks, there is no need to access the original target model after the generator is trained, in contrast to traditional white-box attacks. In black-box attacks, we dynamically train a distilled model for the black-box model and optimize the generator accordingly. Adversarial examples generated by AdvGAN on different target models have high attack success rate under state-of-the-art defenses compared to other attacks. Our attack has placed the first with 92.76% accuracy on a public MNIST black-box attack challenge.
Recommender System (RS) is a hot area where artificial intelligence (AI) techniques can be effectively applied to improve performance. Since the well-known Netflix Challenge, collaborative filtering (CF) has become the most popular and effective recommendation method. Despite their success in CF, various AI techniques still have to face the data sparsity and cold start problems. Previous works tried to solve these two problems by utilizing auxiliary information, such as social connections among users and meta-data of items. However, they process different types of information separately, leading to information loss. In this work, we propose to utilize Heterogeneous Information Network (HIN), which is a natural and general representation of different types of data, to enhance CF-based recommending methods. HIN-based recommender systems face two problems: how to represent high-level semantics for recommendation and how to fuse the heterogeneous information to recommend. To address these problems, we propose to applying meta-graph to HIN-based RS and solve the information fusion problem with a "matrix factorization (MF) + factorization machine (FM)" framework. For the "MF" part, we obtain user-item similarity matrices from each meta-graph and adopt low-rank matrix approximation to get latent features for both users and items. For the "FM" part, we propose to apply FM with Group lasso (FMG) on the obtained features to simultaneously predict missing ratings and select useful meta-graphs. Experimental results on two large real-world datasets, i.e., Amazon and Yelp, show that our proposed approach is better than that of the state-of-the-art FM and other HIN-based recommending methods.