Reviewerly/exHarmony huggingface dataset:
Iterative Qubit Coupled Cluster using only Clifford circuits

We draw attention to a variant of the iterative qubit coupled cluster (iQCC) method that only uses Clifford circuits. The iQCC method relies on a small parameterized wave function ansatz, which takes form as a product of exponentiated Pauli word operators, to approximate the ground state electronic energy of a mean field reference state through iterative qubit Hamiltonian transformations. In this variant of the iQCC method, the wave function ansatz at each iteration is restricted to a single exponentiated Pauli word operator and parameter. The Rotosolve algorithm utilizes Hamiltonian expectation values computed with Clifford circuits to optimize the single-parameter Pauli word ansatz. Although the exponential growth of Hamiltonian terms is preserved with this variation of iQCC, we suggest several methods to mitigate this effect. This method is useful for near-term variational quantum algorithm applications as it generates good initial parameters by using Clifford circuits which can be efficiently simulated on a classical computers according to the Gottesman-Knill theorem. It may also be useful beyond the NISQ era to create short-depth Clifford pre-optimized circuits that improve the success probability for fault-tolerant algorithms such as phase estimation.
A Mathematical Programming Approach to Optimal Classification Forests

In this paper, we introduce Optimal Classification Forests, a new family of classifiers that takes advantage of an optimal ensemble of decision trees to derive accurate and interpretable classifiers. We propose a novel mathematical optimization-based methodology in which a given number of trees are simultaneously constructed, each of them providing a predicted class for the observations in the feature space. The classification rule is derived by assigning to each observation its most frequently predicted class among the trees in the forest. We provide a mixed integer linear programming formulation for the problem. We report the results of our computational experiments, from which we conclude that our proposed method has equal or superior performance compared with state-of-the-art tree-based classification methods. More importantly, it achieves high prediction accuracy with, for example, orders of magnitude fewer trees than random forests. We also present three real-world case studies showing that our methodology has very interesting implications in terms of interpretability.
Curiosity in Hindsight: Intrinsic Exploration in Stochastic Environments

Consider the problem of exploration in sparse-reward or reward-free environments, such as in Montezuma's Revenge. In the curiosity-driven paradigm, the agent is rewarded for how much each realized outcome differs from their predicted outcome. But using predictive error as intrinsic motivation is fragile in stochastic environments, as the agent may become trapped by high-entropy areas of the state-action space, such as a "noisy TV". In this work, we study a natural solution derived from structural causal models of the world: Our key idea is to learn representations of the future that capture precisely the unpredictable aspects of each outcome -- which we use as additional input for predictions, such that intrinsic rewards only reflect the predictable aspects of world dynamics. First, we propose incorporating such hindsight representations into models to disentangle "noise" from "novelty", yielding Curiosity in Hindsight: a simple and scalable generalization of curiosity that is robust to stochasticity. Second, we instantiate this framework for the recently introduced BYOL-Explore algorithm as our prime example, resulting in the noise-robust BYOL-Hindsight. Third, we illustrate its behavior under a variety of different stochasticities in a grid world, and find improvements over BYOL-Explore in hard-exploration Atari games with sticky actions. Notably, we show state-of-the-art results in exploring Montezuma's Revenge with sticky actions, while preserving performance in the non-sticky setting.
Semantic Encoder Guided Generative Adversarial Face Ultra-Resolution Network

Face super-resolution is a domain-specific image super-resolution, which aims to generate High-Resolution (HR) face images from their Low-Resolution (LR) counterparts. In this paper, we propose a novel face super-resolution method, namely Semantic Encoder guided Generative Adversarial Face Ultra-Resolution Network (SEGA-FURN) to ultra-resolve an unaligned tiny LR face image to its HR counterpart with multiple ultra-upscaling factors (e.g., 4x and 8x). The proposed network is composed of a novel semantic encoder that has the ability to capture the embedded semantics to guide adversarial learning and a novel generator that uses a hierarchical architecture named Residual in Internal Dense Block (RIDB). Moreover, we propose a joint discriminator which discriminates both image data and embedded semantics. The joint discriminator learns the joint probability distribution of the image space and latent space. We also use a Relativistic average Least Squares loss (RaLS) as the adversarial loss to alleviate the gradient vanishing problem and enhance the stability of the training procedure. Extensive experiments on large face datasets have proved that the proposed method can achieve superior super-resolution results and significantly outperform other state-of-the-art methods in both qualitative and quantitative comparisons.
Castling-ViT: Compressing Self-Attention via Switching Towards Linear-Angular Attention at Vision Transformer Inference

Vision Transformers (ViTs) have shown impressive performance but still require a high computation cost as compared to convolutional neural networks (CNNs), one reason is that ViTs' attention measures global similarities and thus has a quadratic complexity with the number of input tokens. Existing efficient ViTs adopt local attention (e.g., Swin) or linear attention (e.g., Performer), which sacrifice ViTs' capabilities of capturing either global or local context. In this work, we ask an important research question: Can ViTs learn both global and local context while being more efficient during inference? To this end, we propose a framework called Castling-ViT, which trains ViTs using both linear-angular attention and masked softmax-based quadratic attention, but then switches to having only linear angular attention during ViT inference. Our Castling-ViT leverages angular kernels to measure the similarities between queries and keys via spectral angles. And we further simplify it with two techniques: (1) a novel linear-angular attention mechanism: we decompose the angular kernels into linear terms and high-order residuals, and only keep the linear terms; and (2) we adopt two parameterized modules to approximate high-order residuals: a depthwise convolution and an auxiliary masked softmax attention to help learn both global and local information, where the masks for softmax attention are regularized to gradually become zeros and thus incur no overhead during ViT inference. Extensive experiments and ablation studies on three tasks consistently validate the effectiveness of the proposed Castling-ViT, e.g., achieving up to a 1.8% higher accuracy or 40% MACs reduction on ImageNet classification and 1.2 higher mAP on COCO detection under comparable FLOPs, as compared to ViTs with vanilla softmax-based attentions.
Bayesian autoencoders for data-driven discovery of coordinates, governing equations and fundamental constants

Recent progress in autoencoder-based sparse identification of nonlinear dynamics (SINDy) under $\ell_1$ constraints allows joint discoveries of governing equations and latent coordinate systems from spatio-temporal data, including simulated video frames. However, it is challenging for $\ell_1$-based sparse inference to perform correct identification for real data due to the noisy measurements and often limited sample sizes. To address the data-driven discovery of physics in the low-data and high-noise regimes, we propose Bayesian SINDy autoencoders, which incorporate a hierarchical Bayesian sparsifying prior: Spike-and-slab Gaussian Lasso. Bayesian SINDy autoencoder enables the joint discovery of governing equations and coordinate systems with a theoretically guaranteed uncertainty estimate. To resolve the challenging computational tractability of the Bayesian hierarchical setting, we adapt an adaptive empirical Bayesian method with Stochatic gradient Langevin dynamics (SGLD) which gives a computationally tractable way of Bayesian posterior sampling within our framework. Bayesian SINDy autoencoder achieves better physics discovery with lower data and fewer training epochs, along with valid uncertainty quantification suggested by the experimental studies. The Bayesian SINDy autoencoder can be applied to real video data, with accurate physics discovery which correctly identifies the governing equation and provides a close estimate for standard physics constants like gravity $g$, for example, in videos of a pendulum.
Provable Defense against Backdoor Policies in Reinforcement Learning

We propose a provable defense mechanism against backdoor policies in reinforcement learning under subspace trigger assumption. A backdoor policy is a security threat where an adversary publishes a seemingly well-behaved policy which in fact allows hidden triggers. During deployment, the adversary can modify observed states in a particular way to trigger unexpected actions and harm the agent. We assume the agent does not have the resources to re-train a good policy. Instead, our defense mechanism sanitizes the backdoor policy by projecting observed states to a 'safe subspace', estimated from a small number of interactions with a clean (non-triggered) environment. Our sanitized policy achieves $\epsilon$ approximate optimality in the presence of triggers, provided the number of clean interactions is $O\left(\frac{D}{(1-\gamma)^4 \epsilon^2}\right)$ where $\gamma$ is the discounting factor and $D$ is the dimension of state space. Empirically, we show that our sanitization defense performs well on two Atari game environments.
Explainable Artificial Intelligence and Causal Inference based ATM Fraud Detection

Gaining the trust of customers and providing them empathy are very critical in the financial domain. Frequent occurrence of fraudulent activities affects these two factors. Hence, financial organizations and banks must take utmost care to mitigate them. Among them, ATM fraudulent transaction is a common problem faced by banks. There following are the critical challenges involved in fraud datasets: the dataset is highly imbalanced, the fraud pattern is changing, etc. Owing to the rarity of fraudulent activities, Fraud detection can be formulated as either a binary classification problem or One class classification (OCC). In this study, we handled these techniques on an ATM transactions dataset collected from India. In binary classification, we investigated the effectiveness of various over-sampling techniques, such as the Synthetic Minority Oversampling Technique (SMOTE) and its variants, Generative Adversarial Networks (GAN), to achieve oversampling. Further, we employed various machine learning techniques viz., Naive Bayes (NB), Logistic Regression (LR), Support Vector Machine (SVM), Decision Tree (DT), Random Forest (RF), Gradient Boosting Tree (GBT), Multi-layer perceptron (MLP). GBT outperformed the rest of the models by achieving 0.963 AUC, and DT stands second with 0.958 AUC. DT is the winner if the complexity and interpretability aspects are considered. Among all the oversampling approaches, SMOTE and its variants were observed to perform better. In OCC, IForest attained 0.959 CR, and OCSVM secured second place with 0.947 CR. Further, we incorporated explainable artificial intelligence (XAI) and causal inference (CI) in the fraud detection framework and studied it through various analyses.
Linear RNNs Provably Learn Linear Dynamic Systems

We study the learning ability of linear recurrent neural networks with Gradient Descent. We prove the first theoretical guarantee on linear RNNs to learn any stable linear dynamic system using any a large type of loss functions. For an arbitrary stable linear system with a parameter $\rho_C$ related to the transition matrix $C$, we show that despite the non-convexity of the parameter optimization loss if the width of the RNN is large enough (and the required width in hidden layers does not rely on the length of the input sequence), a linear RNN can provably learn any stable linear dynamic system with the sample and time complexity polynomial in $\frac{1}{1-\rho_C}$. Our results provide the first theoretical guarantee to learn a linear RNN and demonstrate how can the recurrent structure help to learn a dynamic system.
EGRC-Net: Embedding-induced Graph Refinement Clustering Network

Existing graph clustering networks heavily rely on a predefined yet fixed graph, which can lead to failures when the initial graph fails to accurately capture the data topology structure of the embedding space. In order to address this issue, we propose a novel clustering network called Embedding-Induced Graph Refinement Clustering Network (EGRC-Net), which effectively utilizes the learned embedding to adaptively refine the initial graph and enhance the clustering performance. To begin, we leverage both semantic and topological information by employing a vanilla auto-encoder and a graph convolution network, respectively, to learn a latent feature representation. Subsequently, we utilize the local geometric structure within the feature embedding space to construct an adjacency matrix for the graph. This adjacency matrix is dynamically fused with the initial one using our proposed fusion architecture. To train the network in an unsupervised manner, we minimize the Jeffreys divergence between multiple derived distributions. Additionally, we introduce an improved approximate personalized propagation of neural predictions to replace the standard graph convolution network, enabling EGRC-Net to scale effectively. Through extensive experiments conducted on nine widely-used benchmark datasets, we demonstrate that our proposed methods consistently outperform several state-of-the-art approaches. Notably, EGRC-Net achieves an improvement of more than 11.99\% in Adjusted Rand Index (ARI) over the best baseline on the DBLP dataset. Furthermore, our scalable approach exhibits a 10.73% gain in ARI while reducing memory usage by 33.73% and decreasing running time by 19.71%. The code for EGRC-Net will be made publicly available at \url{https://github.com/ZhihaoPENG-CityU/EGRC-Net}.
Unifying Label-inputted Graph Neural Networks with Deep Equilibrium Models

The success of Graph Neural Networks (GNN) in learning on non-Euclidean data arouses many subtopics, such as Label-inputted GNN (LGNN) and Implicit GNN (IGNN). LGNN, explicitly inputting supervising information (a.k.a. labels) in GNN, integrates label propagation to achieve superior performance, but with the dilemma between its propagating distance and adaptiveness. IGNN, outputting an equilibrium point by iterating its network infinite times, exploits information in the entire graph to capture long-range dependencies, but with its network constrained to guarantee the existence of the equilibrium. This work unifies the two subdomains by interpreting LGNN in the theory of IGNN and reducing prevailing LGNNs to the form of IGNN. The unification facilitates the exchange between the two subdomains and inspires more studies. Specifically, implicit differentiation of IGNN is introduced to LGNN to differentiate its infinite-range label propagation with constant memory, making the propagation both distant and adaptive. Besides, the masked label strategy of LGNN is proven able to guarantee the well-posedness of IGNN in a network-agnostic manner, granting its network more complex and thus more expressive. Combining the advantages of LGNN and IGNN, Label-inputted Implicit GNN (LI-GNN) is proposed. It can be widely applied to any specific GNN to boost its performance. Node classification experiments on two synthesized and six real-world datasets demonstrate its effectiveness. Code is available at https://github.com/cf020031308/LI-GNN
Quantum Algorithms for Identifying Hidden Strings with Applications to Matroid Problems

In this paper, we explore quantum speedups for the problem, inspired by matroid theory, of identifying a pair of $n$-bit binary strings that are promised to have the same number of 1s and differ in exactly two bits, by using the max inner product oracle and the sub-set oracle. More specifically, given two string $s, s'\in\{0, 1\}^n$ satisfying the above constraints, for any $x\in\{0, 1\}^n$ the max inner product oracle $O_{max}(x)$ returns the max value between $s\cdot x$ and $s'\cdot x$, and the sub-set oracle $O_{sub}(x)$ indicates whether the index set of the 1s in $x$ is a subset of that in $s$ or $s'$. We present a quantum algorithm consuming $O(1)$ queries to the max inner product oracle for identifying the pair $\{s, s'\}$, and prove that any classical algorithm requires $\Omega(n/\log_{2}n)$ queries. Also, we present a quantum algorithm consuming $\frac{n}{2}+O(\sqrt{n})$ queries to the subset oracle, and prove that any classical algorithm requires at least $n+\Omega(1)$ queries. Therefore, quantum speedups are revealed in the two oracle models. Furthermore, the above results are applied to the problem in matroid theory of finding all the bases of a 2-bases matroid, where a matroid is called $k$-bases if it has $k$ bases.
Towards Robust Dataset Learning

Adversarial training has been actively studied in recent computer vision research to improve the robustness of models. However, due to the huge computational cost of generating adversarial samples, adversarial training methods are often slow. In this paper, we study the problem of learning a robust dataset such that any classifier naturally trained on the dataset is adversarially robust. Such a dataset benefits the downstream tasks as natural training is much faster than adversarial training, and demonstrates that the desired property of robustness is transferable between models and data. In this work, we propose a principled, tri-level optimization to formulate the robust dataset learning problem. We show that, under an abstraction model that characterizes robust vs. non-robust features, the proposed method provably learns a robust dataset. Extensive experiments on MNIST, CIFAR10, and TinyImageNet demostrate the effectiveness of our algorithm with different network initializations and architectures.
ArtELingo: A Million Emotion Annotations of WikiArt with Emphasis on Diversity over Language and Culture

This paper introduces ArtELingo, a new benchmark and dataset, designed to encourage work on diversity across languages and cultures. Following ArtEmis, a collection of 80k artworks from WikiArt with 0.45M emotion labels and English-only captions, ArtELingo adds another 0.79M annotations in Arabic and Chinese, plus 4.8K in Spanish to evaluate "cultural-transfer" performance. More than 51K artworks have 5 annotations or more in 3 languages. This diversity makes it possible to study similarities and differences across languages and cultures. Further, we investigate captioning tasks, and find diversity improves the performance of baseline models. ArtELingo is publicly available at https://www.artelingo.org/ with standard splits and baseline models. We hope our work will help ease future research on multilinguality and culturally-aware AI.
DeepGAR: Deep Graph Learning for Analogical Reasoning

Analogical reasoning is the process of discovering and mapping correspondences from a target subject to a base subject. As the most well-known computational method of analogical reasoning, Structure-Mapping Theory (SMT) abstracts both target and base subjects into relational graphs and forms the cognitive process of analogical reasoning by finding a corresponding subgraph (i.e., correspondence) in the target graph that is aligned with the base graph. However, incorporating deep learning for SMT is still under-explored due to several obstacles: 1) the combinatorial complexity of searching for the correspondence in the target graph; 2) the correspondence mining is restricted by various cognitive theory-driven constraints. To address both challenges, we propose a novel framework for Analogical Reasoning (DeepGAR) that identifies the correspondence between source and target domains by assuring cognitive theory-driven constraints. Specifically, we design a geometric constraint embedding space to induce subgraph relation from node embeddings for efficient subgraph search. Furthermore, we develop novel learning and optimization strategies that could end-to-end identify correspondences that are strictly consistent with constraints driven by the cognitive theory. Extensive experiments are conducted on synthetic and real-world datasets to demonstrate the effectiveness of the proposed DeepGAR over existing methods.
Non-reversible Parallel Tempering for Deep Posterior Approximation

Parallel tempering (PT), also known as replica exchange, is the go-to workhorse for simulations of multi-modal distributions. The key to the success of PT is to adopt efficient swap schemes. The popular deterministic even-odd (DEO) scheme exploits the non-reversibility property and has successfully reduced the communication cost from $O(P^2)$ to $O(P)$ given sufficiently many $P$ chains. However, such an innovation largely disappears in big data due to the limited chains and few bias-corrected swaps. To handle this issue, we generalize the DEO scheme to promote non-reversibility and propose a few solutions to tackle the underlying bias caused by the geometric stopping time. Notably, in big data scenarios, we obtain an appealing communication cost $O(P\log P)$ based on the optimal window size. In addition, we also adopt stochastic gradient descent (SGD) with large and constant learning rates as exploration kernels. Such a user-friendly nature enables us to conduct approximation tasks for complex posteriors without much tuning costs.
Noisy Symbolic Abstractions for Deep RL: A case study with Reward Machines

Natural and formal languages provide an effective mechanism for humans to specify instructions and reward functions. We investigate how to generate policies via RL when reward functions are specified in a symbolic language captured by Reward Machines, an increasingly popular automaton-inspired structure. We are interested in the case where the mapping of environment state to a symbolic (here, Reward Machine) vocabulary -- commonly known as the labelling function -- is uncertain from the perspective of the agent. We formulate the problem of policy learning in Reward Machines with noisy symbolic abstractions as a special class of POMDP optimization problem, and investigate several methods to address the problem, building on existing and new techniques, the latter focused on predicting Reward Machine state, rather than on grounding of individual symbols. We analyze these methods and evaluate them experimentally under varying degrees of uncertainty in the correct interpretation of the symbolic vocabulary. We verify the strength of our approach and the limitation of existing methods via an empirical investigation on both illustrative, toy domains and partially observable, deep RL domains.