We develop an efficient machine learning protocol to predict the noise-induced coherence from the nonequilibrium fluctuations of photon exchange statistics in a quantum heat engine. The engine is a four-level quantum system coupled to a unimodal quantum cavity. The nonequilibrium fluctuations correspond to the work done during the photon exchange process between the four-level system and the cavity mode. We specifically evaluate the mean, variance, skewness, and kurtosis for a range of engine parameters using a full counting statistical approach combined with a quantum master equation technique. We use these numerically evaluated cumulants as input data to successfully predict the hot bath induced coherence. A supervised machine learning technique based on K-Nearest Neighbor(KNN) is found to work better than a variety of learning models that we tested.

Interactive exploration of large, multidimensional datasets plays a very important role in various scientific fields. It makes it possible not only to identify important structural features and forms, such as clusters of vertices and their connection patterns, but also to evaluate their interrelationships in terms of position, distance, shape and connection density. We argue that the visualization of multidimensional data is well approximated by the problem of two-dimensional embedding of undirected nearest-neighbor graphs. The size of complex networks is a major challenge for today's computer systems and still requires more efficient data embedding algorithms. Existing reduction methods are too slow and do not allow interactive manipulation. We show that high-quality embeddings are produced with minimal time and memory complexity. We present very efficient IVHD algorithms (CPU and GPU) and compare them with the latest and most popular dimensionality reduction methods. We show that the memory and time requirements are dramatically lower than for base codes. At the cost of a slight degradation in embedding quality, IVHD preserves the main structural properties of the data well with a much lower time budget. We also present a meta-algorithm that allows the use of any unsupervised data embedding method in a supervised manner.

Multi-view clustering can make use of multi-source information for unsupervised clustering. Most existing methods focus on learning a fused representation matrix, while ignoring the influence of private information and noise. To address this limitation, we introduce a novel Multi-view Semantic Consistency based Information Bottleneck for clustering (MSCIB). Specifically, MSCIB pursues semantic consistency to improve the learning process of information bottleneck for different views. It conducts the alignment operation of multiple views in the semantic space and jointly achieves the valuable consistent information of multi-view data. In this way, the learned semantic consistency from multi-view data can improve the information bottleneck to more exactly distinguish the consistent information and learn a unified feature representation with more discriminative consistent information for clustering. Experiments on various types of multi-view datasets show that MSCIB achieves state-of-the-art performance.

Neural network-based anomaly detection remains challenging in clinical applications with little or no supervised information and subtle anomalies such as hardly visible brain lesions. Among unsupervised methods, patch-based auto-encoders with their efficient representation power provided by their latent space, have shown good results for visible lesion detection. However, the commonly used reconstruction error criterion may limit their performance when facing less obvious lesions. In this work, we design two alternative detection criteria. They are derived from multivariate analysis and can more directly capture information from latent space representations. Their performance compares favorably with two additional supervised learning methods, on a difficult de novo Parkinson Disease (PD) classification task.

Knowledge distillation is an approach to transfer information on representations from a teacher to a student by reducing their difference. A challenge of this approach is to reduce the flexibility of the student's representations inducing inaccurate learning of the teacher's knowledge. To resolve it in transferring, we investigate distillation of structures of representations specified to three types: intra-feature, local inter-feature, global inter-feature structures. To transfer them, we introduce feature structure distillation methods based on the Centered Kernel Alignment, which assigns a consistent value to similar features structures and reveals more informative relations. In particular, a memory-augmented transfer method with clustering is implemented for the global structures. The methods are empirically analyzed on the nine tasks for language understanding of the GLUE dataset with Bidirectional Encoder Representations from Transformers (BERT), which is a representative neural language model. In the results, the proposed methods effectively transfer the three types of structures and improve performance compared to state-of-the-art distillation methods. Indeed, the code for the methods is available in https://github.com/maroo-sky/FSD.

Despite their widespread success in various domains, Transformer networks have yet to perform well across datasets in the domain of 3D atomistic graphs such as molecules even when 3D-related inductive biases like translational invariance and rotational equivariance are considered. In this paper, we demonstrate that Transformers can generalize well to 3D atomistic graphs and present Equiformer, a graph neural network leveraging the strength of Transformer architectures and incorporating SE(3)/E(3)-equivariant features based on irreducible representations (irreps). First, we propose a simple and effective architecture by only replacing original operations in Transformers with their equivariant counterparts and including tensor products. Using equivariant operations enables encoding equivariant information in channels of irreps features without complicating graph structures. With minimal modifications to Transformers, this architecture has already achieved strong empirical results. Second, we propose a novel attention mechanism called equivariant graph attention, which improves upon typical attention in Transformers through replacing dot product attention with multi-layer perceptron attention and including non-linear message passing. With these two innovations, Equiformer achieves competitive results to previous models on QM9, MD17 and OC20 datasets.

Self-supervised learning (SSL) for graph neural networks (GNNs) has attracted increasing attention from the graph machine learning community in recent years, owing to its capability to learn performant node embeddings without costly label information. One weakness of conventional SSL frameworks for GNNs is that they learn through a single philosophy, such as mutual information maximization or generative reconstruction. When applied to various downstream tasks, these frameworks rarely perform equally well for every task, because one philosophy may not span the extensive knowledge required for all tasks. To enhance the task generalization across tasks, as an important first step forward in exploring fundamental graph models, we introduce PARETOGNN, a multi-task SSL framework for node representation learning over graphs. Specifically, PARETOGNN is self-supervised by manifold pretext tasks observing multiple philosophies. To reconcile different philosophies, we explore a multiple-gradient descent algorithm, such that PARETOGNN actively learns from every pretext task while minimizing potential conflicts. We conduct comprehensive experiments over four downstream tasks (i.e., node classification, node clustering, link prediction, and partition prediction), and our proposal achieves the best overall performance across tasks on 11 widely adopted benchmark datasets. Besides, we observe that learning from multiple philosophies enhances not only the task generalization but also the single task performances, demonstrating that PARETOGNN achieves better task generalization via the disjoint yet complementary knowledge learned from different philosophies. Our code is publicly available at https://github.com/jumxglhf/ParetoGNN.

Cylindrical Algebraic Decomposition (CAD) is a key proof technique for formal verification of cyber-physical systems. CAD is computationally expensive, with worst-case doubly-exponential complexity. Selecting an optimal variable ordering is paramount to efficient use of CAD. Prior work has demonstrated that machine learning can be useful in determining efficient variable orderings. Much of this work has been driven by CAD problems extracted from applications of the MetiTarski theorem prover. In this paper, we revisit this prior work and consider issues of bias in existing training and test data. We observe that the classical MetiTarski benchmarks are heavily biased towards particular variable orderings. To address this, we apply symmetries to create a new dataset containing more than 41K MetiTarski challenges designed to remove bias. Furthermore, we evaluate issues of information leakage, and test the generalizability of our models on the new dataset.

Dispatching vehicle fleets to serve flights is a key task in airport ground handling (AGH). Due to the notable growth of flights, it is challenging to simultaneously schedule multiple types of operations (services) for a large number of flights, where each type of operation is performed by one specific vehicle fleet. To tackle this issue, we first represent the operation scheduling as a complex vehicle routing problem and formulate it as a mixed integer linear programming (MILP) model. Then given the graph representation of the MILP model, we propose a learning assisted large neighborhood search (LNS) method using data generated based on real scenarios, where we integrate imitation learning and graph convolutional network (GCN) to learn a destroy operator to automatically select variables, and employ an off-the-shelf solver as the repair operator to reoptimize the selected variables. Experimental results based on a real airport show that the proposed method allows for handling up to 200 flights with 10 types of operations simultaneously, and outperforms state-of-the-art methods. Moreover, the learned method performs consistently accompanying different solvers, and generalizes well on larger instances, verifying the versatility and scalability of our method.

Website fingerprinting attack is an extensively studied technique used in a web browser to analyze traffic patterns and thus infer confidential information about users. Several website fingerprinting attacks based on machine learning and deep learning tend to use the most typical features to achieve a satisfactory performance of attacking rate. However, these attacks suffer from several practical implementation factors, such as a skillfully pre-processing step or a clean dataset. To defend against such attacks, random packet defense (RPD) with a high cost of excessive network overhead is usually applied. In this work, we first propose a practical filter-assisted attack against RPD, which can filter out the injected noises using the statistical characteristics of TCP/IP traffic. Then, we propose a list-assisted defensive mechanism to defend the proposed attack method. To achieve a configurable trade-off between the defense and the network overhead, we further improve the list-based defense by a traffic splitting mechanism, which can combat the mentioned attacks as well as save a considerable amount of network overhead. In the experiments, we collect real-life traffic patterns using three mainstream browsers, i.e., Microsoft Edge, Google Chrome, and Mozilla Firefox, and extensive results conducted on the closed and open-world datasets show the effectiveness of the proposed algorithms in terms of defense accuracy and network efficiency.