Supervised deep learning was recently introduced in high-contrast imaging (HCI) through the SODINN algorithm, a convolutional neural network designed for exoplanet detection in angular differential imaging (ADI) datasets. The benchmarking of HCI algorithms within the Exoplanet Imaging Data Challenge (EIDC) showed that (i) SODINN can produce a high number of false positives in the final detection maps, and (ii) algorithms processing images in a more local manner perform better. This work aims to improve the SODINN detection performance by introducing new local processing approaches and adapting its learning process accordingly. We propose NA-SODINN, a new deep learning binary classifier based on a convolutional neural network (CNN) that better captures image noise correlations in ADI-processed frames by identifying noise regimes. Our new approach was tested against its predecessor, as well as two SODINN-based hybrid models and a more standard annular-PCA approach, through local receiving operating characteristics (ROC) analysis of ADI sequences from the VLT/SPHERE and Keck/NIRC-2 instruments. Results show that NA-SODINN enhances SODINN in both sensitivity and specificity, especially in the speckle-dominated noise regime. NA-SODINN is also benchmarked against the complete set of submitted detection algorithms in EIDC, in which we show that its final detection score matches or outperforms the most powerful detection algorithms.Throughout the supervised machine learning case, this study illustrates and reinforces the importance of adapting the task of detection to the local content of processed images.
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Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when dealing with strongly correlated systems. To address these shortcomings, recent work has begun to explore how machine learning can expand the capabilities of DFT; an endeavor with many open questions and technical challenges. In this work, we present Grad DFT: a fully differentiable JAX-based DFT library, enabling quick prototyping and experimentation with machine learning-enhanced exchange-correlation energy functionals. Grad DFT employs a pioneering parametrization of exchange-correlation functionals constructed using a weighted sum of energy densities, where the weights are determined using neural networks. Moreover, Grad DFT encompasses a comprehensive suite of auxiliary functions, notably featuring a just-in-time compilable and fully differentiable self-consistent iterative procedure. To support training and benchmarking efforts, we additionally compile a curated dataset of experimental dissociation energies of dimers, half of which contain transition metal atoms characterized by strong electronic correlations. The software library is tested against experimental results to study the generalization capabilities of a neural functional across potential energy surfaces and atomic species, as well as the effect of training data noise on the resulting model accuracy.
Human cognition operates on a "Global-first" cognitive mechanism, prioritizing information processing based on coarse-grained details. This mechanism inherently possesses an adaptive multi-granularity description capacity, resulting in computational traits such as efficiency, robustness, and interpretability. The analysis pattern reliance on the finest granularity and single-granularity makes most existing computational methods less efficient, robust, and interpretable, which is an important reason for the current lack of interpretability in neural networks. Multi-granularity granular-ball computing employs granular-balls of varying sizes to daptively represent and envelop the sample space, facilitating learning based on these granular-balls. Given that the number of coarse-grained "granular-balls" is fewer than sample points, granular-ball computing proves more efficient. Moreover, the inherent coarse-grained nature of granular-balls reduces susceptibility to fine-grained sample disturbances, enhancing robustness. The multi-granularity construct of granular-balls generates topological structures and coarse-grained descriptions, naturally augmenting interpretability. Granular-ball computing has successfully ventured into diverse AI domains, fostering the development of innovative theoretical methods, including granular-ball classifiers, clustering techniques, neural networks, rough sets, and evolutionary computing. This has notably ameliorated the efficiency, noise robustness, and interpretability of traditional methods. Overall, granular-ball computing is a rare and innovative theoretical approach in AI that can adaptively and simultaneously enhance efficiency, robustness, and interpretability. This article delves into the main application landscapes for granular-ball computing, aiming to equip future researchers with references and insights to refine and expand this promising theory.
Issue resolution and bug-fixing processes are essential in the development of machine-learning libraries, similar to software development, to ensure well-optimized functions. Understanding the issue resolution and bug-fixing process of machine-learning libraries can help developers identify areas for improvement and optimize their strategies for issue resolution and bug-fixing. However, detailed studies on this topic are lacking. Therefore, we investigated the effectiveness of issue resolution for bug-fixing processes in six machine-learning libraries: Tensorflow, Keras, Theano, Pytorch, Caffe, and Scikit-learn. We addressed seven research questions (RQs) using 16,921 issues extracted from the GitHub repository via the GitHub Rest API. We employed several quantitative methods of data analysis, including correlation, OLS regression, percentage and frequency count, and heatmap to analyze the RQs. We found the following through our empirical investigation: (1) The most common categories of issues that arise in machine-learning libraries are bugs, documentation, optimization, crashes, enhancement, new feature requests, build/CI, support, and performance. (2) Effective strategies for addressing these problems include fixing critical bugs, optimizing performance, and improving documentation. (3) These categorized issues are related to testing and runtime and are common among all six machine-learning libraries. (4) Monitoring the total number of comments on issues can provide insights into the duration of the issues. (5) It is crucial to strike a balance between prioritizing critical issues and addressing other issues in a timely manner. Therefore, this study concludes that efficient issue-tracking processes, effective communication, and collaboration are vital for effective resolution of issues and bug fixing processes in machine-learning libraries.
Deep learning methods are emerging as popular computational tools for solving forward and inverse problems in traffic flow. In this paper, we study a neural operator framework for learning solutions to nonlinear hyperbolic partial differential equations with applications in macroscopic traffic flow models. In this framework, an operator is trained to map heterogeneous and sparse traffic input data to the complete macroscopic traffic state in a supervised learning setting. We chose a physics-informed Fourier neural operator ($\pi$-FNO) as the operator, where an additional physics loss based on a discrete conservation law regularizes the problem during training to improve the shock predictions. We also propose to use training data generated from random piecewise constant input data to systematically capture the shock and rarefied solutions. From experiments using the LWR traffic flow model, we found superior accuracy in predicting the density dynamics of a ring-road network and urban signalized road. We also found that the operator can be trained using simple traffic density dynamics, e.g., consisting of $2-3$ vehicle queues and $1-2$ traffic signal cycles, and it can predict density dynamics for heterogeneous vehicle queue distributions and multiple traffic signal cycles $(\geq 2)$ with an acceptable error. The extrapolation error grew sub-linearly with input complexity for a proper choice of the model architecture and training data. Adding a physics regularizer aided in learning long-term traffic density dynamics, especially for problems with periodic boundary data.
Distributed quantum computing, particularly distributed quantum machine learning, has gained substantial prominence for its capacity to harness the collective power of distributed quantum resources, transcending the limitations of individual quantum nodes. Meanwhile, the critical concern of privacy within distributed computing protocols remains a significant challenge, particularly in standard classical federated learning (FL) scenarios where data of participating clients is susceptible to leakage via gradient inversion attacks by the server. This paper presents innovative quantum protocols with quantum communication designed to address the FL problem, strengthen privacy measures, and optimize communication efficiency. In contrast to previous works that leverage expressive variational quantum circuits or differential privacy techniques, we consider gradient information concealment using quantum states and propose two distinct FL protocols, one based on private inner-product estimation and the other on incremental learning. These protocols offer substantial advancements in privacy preservation with low communication resources, forging a path toward efficient quantum communication-assisted FL protocols and contributing to the development of secure distributed quantum machine learning, thus addressing critical privacy concerns in the quantum computing era.
We present a novel clustering algorithm, visClust, that is based on lower dimensional data representations and visual interpretation. Thereto, we design a transformation that allows the data to be represented by a binary integer array enabling the use of image processing methods to select a partition. Qualitative and quantitative analyses measured in accuracy and an adjusted Rand-Index show that the algorithm performs well while requiring low runtime and RAM. We compare the results to 6 state-of-the-art algorithms with available code, confirming the quality of visClust by superior performance in most experiments. Moreover, the algorithm asks for just one obligatory input parameter while allowing optimization via optional parameters. The code is made available on GitHub and straightforward to use.
We hypothesize that due to the greedy nature of learning in multi-modal deep neural networks, these models tend to rely on just one modality while under-fitting the other modalities. Such behavior is counter-intuitive and hurts the models' generalization, as we observe empirically. To estimate the model's dependence on each modality, we compute the gain on the accuracy when the model has access to it in addition to another modality. We refer to this gain as the conditional utilization rate. In the experiments, we consistently observe an imbalance in conditional utilization rates between modalities, across multiple tasks and architectures. Since conditional utilization rate cannot be computed efficiently during training, we introduce a proxy for it based on the pace at which the model learns from each modality, which we refer to as the conditional learning speed. We propose an algorithm to balance the conditional learning speeds between modalities during training and demonstrate that it indeed addresses the issue of greedy learning. The proposed algorithm improves the model's generalization on three datasets: Colored MNIST, Princeton ModelNet40, and NVIDIA Dynamic Hand Gesture.
We derive information-theoretic generalization bounds for supervised learning algorithms based on the information contained in predictions rather than in the output of the training algorithm. These bounds improve over the existing information-theoretic bounds, are applicable to a wider range of algorithms, and solve two key challenges: (a) they give meaningful results for deterministic algorithms and (b) they are significantly easier to estimate. We show experimentally that the proposed bounds closely follow the generalization gap in practical scenarios for deep learning.
The remarkable practical success of deep learning has revealed some major surprises from a theoretical perspective. In particular, simple gradient methods easily find near-optimal solutions to non-convex optimization problems, and despite giving a near-perfect fit to training data without any explicit effort to control model complexity, these methods exhibit excellent predictive accuracy. We conjecture that specific principles underlie these phenomena: that overparametrization allows gradient methods to find interpolating solutions, that these methods implicitly impose regularization, and that overparametrization leads to benign overfitting. We survey recent theoretical progress that provides examples illustrating these principles in simpler settings. We first review classical uniform convergence results and why they fall short of explaining aspects of the behavior of deep learning methods. We give examples of implicit regularization in simple settings, where gradient methods lead to minimal norm functions that perfectly fit the training data. Then we review prediction methods that exhibit benign overfitting, focusing on regression problems with quadratic loss. For these methods, we can decompose the prediction rule into a simple component that is useful for prediction and a spiky component that is useful for overfitting but, in a favorable setting, does not harm prediction accuracy. We focus specifically on the linear regime for neural networks, where the network can be approximated by a linear model. In this regime, we demonstrate the success of gradient flow, and we consider benign overfitting with two-layer networks, giving an exact asymptotic analysis that precisely demonstrates the impact of overparametrization. We conclude by highlighting the key challenges that arise in extending these insights to realistic deep learning settings.
Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.
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