Quantum neural networks (QNNs), an interdisciplinary field of quantum computing and machine learning, have attracted tremendous research interests due to the specific quantum advantages. Despite lots of efforts developed in computer vision domain, one has not fully explored QNNs for the real-world graph property classification and evaluated them in the quantum device. To bridge the gap, we propose quantum graph convolutional networks (QuanGCN), which learns the local message passing among nodes with the sequence of crossing-gate quantum operations. To mitigate the inherent noises from modern quantum devices, we apply sparse constraint to sparsify the nodes' connections and relieve the error rate of quantum gates, and use skip connection to augment the quantum outputs with original node features to improve robustness. The experimental results show that our QuanGCN is functionally comparable or even superior than the classical algorithms on several benchmark graph datasets. The comprehensive evaluations in both simulator and real quantum machines demonstrate the applicability of QuanGCN to the future graph analysis problem.

In this short technical note we propose a baseline for decision-aware learning for contextual linear optimization, which solves stochastic linear optimization when cost coefficients can be predicted based on context information. We propose a decision-aware version of predict-then-optimize. We reweigh the prediction error by the decision regret incurred by an (unweighted) pilot estimator of costs to obtain a decision-aware predictor, then optimize with cost predictions from the decision-aware predictor. This method can be motivated as a finite-difference, iterate-independent approximation of the gradients of previously proposed end-to-end learning algorithms; it is also consistent with previously suggested intuition for end-to-end learning. This baseline is computationally easy to implement with readily available reweighted prediction oracles and linear optimization, and can be implemented with convex optimization so long as the prediction error minimization is convex. Empirically, we demonstrate that this approach can lead to improvements over a "predict-then-optimize" framework for settings with misspecified models, and is competitive with other end-to-end approaches. Therefore, due to its simplicity and ease of use, we suggest it as a simple baseline for end-to-end and decision-aware learning.

We study the smooth minimax optimization problem $\min_{\bf x}\max_{\bf y} f({\bf x},{\bf y})$, where $f$ is $\ell$-smooth, strongly-concave in ${\bf y}$ but possibly nonconvex in ${\bf x}$. Most of existing works focus on finding the first-order stationary points of the function $f({\bf x},{\bf y})$ or its primal function $P({\bf x})\triangleq \max_{\bf y} f({\bf x},{\bf y})$, but few of them focus on achieving second-order stationary points. In this paper, we propose a novel approach for minimax optimization, called Minimax Cubic Newton (MCN), which could find an $\big(\varepsilon,\kappa^{1.5}\sqrt{\rho\varepsilon}\,\big)$-second-order stationary point of $P({\bf x})$ with calling ${\mathcal O}\big(\kappa^{1.5}\sqrt{\rho}\varepsilon^{-1.5}\big)$ times of second-order oracles and $\tilde{\mathcal O}\big(\kappa^{2}\sqrt{\rho}\varepsilon^{-1.5}\big)$ times of first-order oracles, where $\kappa$ is the condition number and $\rho$ is the Lipschitz continuous constant for the Hessian of $f({\bf x},{\bf y})$. In addition, we propose an inexact variant of MCN for high-dimensional problems to avoid calling expensive second-order oracles. Instead, our method solves the cubic sub-problem inexactly via gradient descent and matrix Chebyshev expansion. This strategy still obtains the desired approximate second-order stationary point with high probability but only requires $\tilde{\mathcal O}\big(\kappa^{1.5}\ell\varepsilon^{-2}\big)$ Hessian-vector oracle calls and $\tilde{\mathcal O}\big(\kappa^{2}\sqrt{\rho}\varepsilon^{-1.5}\big)$ first-order oracle calls. To the best of our knowledge, this is the first work that considers the non-asymptotic convergence behavior of finding second-order stationary points for minimax problems without the convex-concave assumptions.

Recent research in clustering face embeddings has found that unsupervised, shallow, heuristic-based methods -- including $k$-means and hierarchical agglomerative clustering -- underperform supervised, deep, inductive methods. While the reported improvements are indeed impressive, experiments are mostly limited to face datasets, where the clustered embeddings are highly discriminative or well-separated by class (Recall@1 above 90% and often nearing ceiling), and the experimental methodology seemingly favors the deep methods. We conduct a large-scale empirical study of 17 clustering methods across three datasets and obtain several robust findings. Notably, deep methods are surprisingly fragile for embeddings with more uncertainty, where they match or even perform worse than shallow, heuristic-based methods. When embeddings are highly discriminative, deep methods do outperform the baselines, consistent with past results, but the margin between methods is much smaller than previously reported. We believe our benchmarks broaden the scope of supervised clustering methods beyond the face domain and can serve as a foundation on which these methods could be improved. To enable reproducibility, we include all necessary details in the appendices, and plan to release the code.

Humans intuitively solve tasks in versatile ways, varying their behavior in terms of trajectory-based planning and for individual steps. Thus, they can easily generalize and adapt to new and changing environments. Current Imitation Learning algorithms often only consider unimodal expert demonstrations and act in a state-action-based setting, making it difficult for them to imitate human behavior in case of versatile demonstrations. Instead, we combine a mixture of movement primitives with a distribution matching objective to learn versatile behaviors that match the expert's behavior and versatility. To facilitate generalization to novel task configurations, we do not directly match the agent's and expert's trajectory distributions but rather work with concise geometric descriptors which generalize well to unseen task configurations. We empirically validate our method on various robot tasks using versatile human demonstrations and compare to imitation learning algorithms in a state-action setting as well as a trajectory-based setting. We find that the geometric descriptors greatly help in generalizing to new task configurations and that combining them with our distribution-matching objective is crucial for representing and reproducing versatile behavior.

Selecting subsets of features that differentiate between two conditions is a key task in a broad range of scientific domains. In many applications, the features of interest form clusters with similar effects on the data at hand. To recover such clusters we develop DiSC, a data-driven approach for detecting groups of features that differentiate between conditions. For each condition, we construct a graph whose nodes correspond to the features and whose weights are functions of the similarity between them for that condition. We then apply a spectral approach to compute subsets of nodes whose connectivity differs significantly between the condition-specific feature graphs. On the theoretical front, we analyze our approach with a toy example based on the stochastic block model. We evaluate DiSC on a variety of datasets, including MNIST, hyperspectral imaging, simulated scRNA-seq and task fMRI, and demonstrate that DiSC uncovers features that better differentiate between conditions compared to competing methods.

Agent-based modeling (ABM) is a well-established paradigm for simulating complex systems via interactions between constituent entities. Machine learning (ML) refers to approaches whereby statistical algorithms 'learn' from data on their own, without imposing a priori theories of system behavior. Biological systems -- from molecules, to cells, to entire organisms -- consist of vast numbers of entities, governed by complex webs of interactions that span many spatiotemporal scales and exhibit nonlinearity, stochasticity and intricate coupling between entities. The macroscopic properties and collective dynamics of such systems are difficult to capture via continuum modelling and mean-field formalisms. ABM takes a 'bottom-up' approach that obviates these difficulties by enabling one to easily propose and test a set of well-defined 'rules' to be applied to the individual entities (agents) in a system. Evaluating a system and propagating its state over discrete time-steps effectively simulates the system, allowing observables to be computed and system properties to be analyzed. Because the rules that govern an ABM can be difficult to abstract and formulate from experimental data, there is an opportunity to use ML to help infer optimal, system-specific ABM rules. Once such rule-sets are devised, ABM calculations can generate a wealth of data, and ML can be applied there too -- e.g., to probe statistical measures that meaningfully describe a system's stochastic properties. As an example of synergy in the other direction (from ABM to ML), ABM simulations can generate realistic datasets for training ML algorithms (e.g., for regularization, to mitigate overfitting). In these ways, one can envision various synergistic ABM$\rightleftharpoons$ML loops. This review summarizes how ABM and ML have been integrated in contexts that span spatiotemporal scales, from cellular to population-level epidemiology.

A major concern of Machine Learning (ML) models is their opacity. They are deployed in an increasing number of applications where they often operate as black boxes that do not provide explanations for their predictions. Among others, the potential harms associated with the lack of understanding of the models' rationales include privacy violations, adversarial manipulations, and unfair discrimination. As a result, the accountability and transparency of ML models have been posed as critical desiderata by works in policy and law, philosophy, and computer science. In computer science, the decision-making process of ML models has been studied by developing accountability and transparency methods. Accountability methods, such as adversarial attacks and diagnostic datasets, expose vulnerabilities of ML models that could lead to malicious manipulations or systematic faults in their predictions. Transparency methods explain the rationales behind models' predictions gaining the trust of relevant stakeholders and potentially uncovering mistakes and unfairness in models' decisions. To this end, transparency methods have to meet accountability requirements as well, e.g., being robust and faithful to the underlying rationales of a model. This thesis presents my research that expands our collective knowledge in the areas of accountability and transparency of ML models developed for complex reasoning tasks over text.

Metric-based meta-learning is one of the de facto standards in few-shot learning. It composes of representation learning and metrics calculation designs. Previous works construct class representations in different ways, varying from mean output embedding to covariance and distributions. However, using embeddings in space lacks expressivity and cannot capture class information robustly, while statistical complex modeling poses difficulty to metric designs. In this work, we use tensor fields (``areas'') to model classes from the geometrical perspective for few-shot learning. We present a simple and effective method, dubbed hypersphere prototypes (HyperProto), where class information is represented by hyperspheres with dynamic sizes with two sets of learnable parameters: the hypersphere's center and the radius. Extending from points to areas, hyperspheres are much more expressive than embeddings. Moreover, it is more convenient to perform metric-based classification with hypersphere prototypes than statistical modeling, as we only need to calculate the distance from a data point to the surface of the hypersphere. Following this idea, we also develop two variants of prototypes under other measurements. Extensive experiments and analysis on few-shot learning tasks across NLP and CV and comparison with 20+ competitive baselines demonstrate the effectiveness of our approach.

In the human brain, essential iron molecules for proper neurological functioning exist in transferrin (tf) and ferritin (Fe3) forms. However, its unusual increment manifests iron overload, which reacts with hydrogen peroxide. This reaction will generate hydroxyl radicals, and irons higher oxidation states. Further, this reaction causes tissue damage or cognitive decline in the brain and also leads to neurodegenerative diseases. The susceptibility difference due to iron overload within the volume of interest (VOI) responsible for field perturbation of MRI and can benefit in estimating the neural disorder. The quantitative susceptibility mapping (QSM) technique can estimate susceptibility alteration and assist in quantifying the local tissue susceptibility differences. It has attracted many researchers and clinicians to diagnose and detect neural disorders such as Parkinsons, Alzheimers, Multiple Sclerosis, and aging. The paper presents a systematic review illustrating QSM fundamentals and its processing steps, including phase unwrapping, background field removal, and susceptibility inversion. Using QSM, the present work delivers novel predictive biomarkers for various neural disorders. It can strengthen new researchers fundamental knowledge and provides insight into its applicability for cognitive decline disclosure. The paper discusses the future scope of QSM processing stages and their applications in identifying new biomarkers for neural disorders.