In this paper, we propose a novel and powerful method to harness Bayesian optimization for Variational Quantum Eigensolvers (VQEs) -- a hybrid quantum-classical protocol used to approximate the ground state of a quantum Hamiltonian. Specifically, we derive a VQE-kernel which incorporates important prior information about quantum circuits: the kernel feature map of the VQE-kernel exactly matches the known functional form of the VQE's objective function and thereby significantly reduces the posterior uncertainty. Moreover, we propose a novel acquisition function for Bayesian optimization called Expected Maximum Improvement over Confident Regions (EMICoRe) which can actively exploit the inductive bias of the VQE-kernel by treating regions with low predictive uncertainty as indirectly ``observed''. As a result, observations at as few as three points in the search domain are sufficient to determine the complete objective function along an entire one-dimensional subspace of the optimization landscape. Our numerical experiments demonstrate that our approach improves over state-of-the-art baselines.

Traditional methods for tabular classification usually rely on supervised learning from scratch, which requires extensive training data to determine model parameters. However, a novel approach called Prior-Data Fitted Networks (TabPFN) has changed this paradigm. TabPFN uses a 12-layer transformer trained on large synthetic datasets to learn universal tabular representations. This method enables fast and accurate predictions on new tasks with a single forward pass and no need for additional training. Although TabPFN has been successful on small datasets, it generally shows weaker performance when dealing with categorical features. To overcome this limitation, we propose FT-TabPFN, which is an enhanced version of TabPFN that includes a novel Feature Tokenization layer to better handle classification features. By fine-tuning it for downstream tasks, FT-TabPFN not only expands the functionality of the original model but also significantly improves its applicability and accuracy in tabular classification. Our full source code is available for community use and development.

Conformal prediction (CP) is an emerging uncertainty quantification framework that allows us to construct a prediction set to cover the true label with a pre-specified marginal or conditional probability. Although the valid coverage guarantee has been extensively studied for classification problems, CP often produces large prediction sets which may not be practically useful. This issue is exacerbated for the setting of class-conditional coverage on imbalanced classification tasks. This paper proposes the Rank Calibrated Class-conditional CP (RC3P) algorithm to reduce the prediction set sizes to achieve class-conditional coverage, where the valid coverage holds for each class. In contrast to the standard class-conditional CP (CCP) method that uniformly thresholds the class-wise conformity score for each class, the augmented label rank calibration step allows RC3P to selectively iterate this class-wise thresholding subroutine only for a subset of classes whose class-wise top-k error is small. We prove that agnostic to the classifier and data distribution, RC3P achieves class-wise coverage. We also show that RC3P reduces the size of prediction sets compared to the CCP method. Comprehensive experiments on multiple real-world datasets demonstrate that RC3P achieves class-wise coverage and 26.25% reduction in prediction set sizes on average.

Texture, a significant visual attribute in images, has been extensively investigated across various image recognition applications. Convolutional Neural Networks (CNNs), which have been successful in many computer vision tasks, are currently among the best texture analysis approaches. On the other hand, Vision Transformers (ViTs) have been surpassing the performance of CNNs on tasks such as object recognition, causing a paradigm shift in the field. However, ViTs have so far not been scrutinized for texture recognition, hindering a proper appreciation of their potential in this specific setting. For this reason, this work explores various pre-trained ViT architectures when transferred to tasks that rely on textures. We review 21 different ViT variants and perform an extensive evaluation and comparison with CNNs and hand-engineered models on several tasks, such as assessing robustness to changes in texture rotation, scale, and illumination, and distinguishing color textures, material textures, and texture attributes. The goal is to understand the potential and differences among these models when directly applied to texture recognition, using pre-trained ViTs primarily for feature extraction and employing linear classifiers for evaluation. We also evaluate their efficiency, which is one of the main drawbacks in contrast to other methods. Our results show that ViTs generally outperform both CNNs and hand-engineered models, especially when using stronger pre-training and tasks involving in-the-wild textures (images from the internet). We highlight the following promising models: ViT-B with DINO pre-training, BeiTv2, and the Swin architecture, as well as the EfficientFormer as a low-cost alternative. In terms of efficiency, although having a higher number of GFLOPs and parameters, ViT-B and BeiT(v2) can achieve a lower feature extraction time on GPUs compared to ResNet50.

Outlier detection is an essential capability in safety-critical applications of supervised visual recognition. Most of the existing methods deliver best results by encouraging standard closed-set models to produce low-confidence predictions in negative training data. However, that approach conflates prediction uncertainty with recognition of the negative class. We therefore reconsider direct prediction of K+1 logits that correspond to K groundtruth classes and one outlier class. This setup allows us to formulate a novel anomaly score as an ensemble of in-distribution uncertainty and the posterior of the outlier class which we term negative objectness. Now outliers can be independently detected due to i) high prediction uncertainty or ii) similarity with negative data. We embed our method into a dense prediction architecture with mask-level recognition over K+2 classes. The training procedure encourages the novel K+2-th class to learn negative objectness at pasted negative instances. Our models outperform the current state-of-the art on standard benchmarks for image-wide and pixel-level outlier detection with and without training on real negative data.

Quantized neural networks are well known for reducing the latency, power consumption, and model size without significant harm to the performance. This makes them highly appropriate for systems with limited resources and low power capacity. Mixed-precision quantization offers better utilization of customized hardware that supports arithmetic operations at different bitwidths. Quantization methods either aim to minimize the compression loss given a desired reduction or optimize a dependent variable for a specified property of the model (such as FLOPs or model size); both make the performance inefficient when deployed on specific hardware, but more importantly, quantization methods assume that the loss manifold holds a global minimum for a quantized model that copes with the global minimum of the full precision counterpart. Challenging this assumption, we argue that the optimal minimum changes as the precision changes, and thus, it is better to look at quantization as a random process, placing the foundation for a different approach to quantize neural networks, which, during the training procedure, quantizes the model to a different precision, looks at the bit allocation as a Markov Decision Process, and then, finds an optimal bitwidth allocation for measuring specified behaviors on a specific device via direct signals from the particular hardware architecture. By doing so, we avoid the basic assumption that the loss behaves the same way for a quantized model. Automatic Mixed-Precision Quantization for Edge Devices (dubbed AMED) demonstrates its superiority over current state-of-the-art schemes in terms of the trade-off between neural network accuracy and hardware efficiency, backed by a comprehensive evaluation.

Time series data has been demonstrated to be crucial in various research fields. The management of large quantities of time series data presents challenges in terms of deep learning tasks, particularly for training a deep neural network. Recently, a technique named \textit{Dataset Condensation} has emerged as a solution to this problem. This technique generates a smaller synthetic dataset that has comparable performance to the full real dataset in downstream tasks such as classification. However, previous methods are primarily designed for image and graph datasets, and directly adapting them to the time series dataset leads to suboptimal performance due to their inability to effectively leverage the rich information inherent in time series data, particularly in the frequency domain. In this paper, we propose a novel framework named Dataset \textit{\textbf{Cond}}ensation for \textit{\textbf{T}}ime \textit{\textbf{S}}eries \textit{\textbf{C}}lassification via Dual Domain Matching (\textbf{CondTSC}) which focuses on the time series classification dataset condensation task. Different from previous methods, our proposed framework aims to generate a condensed dataset that matches the surrogate objectives in both the time and frequency domains. Specifically, CondTSC incorporates multi-view data augmentation, dual domain training, and dual surrogate objectives to enhance the dataset condensation process in the time and frequency domains. Through extensive experiments, we demonstrate the effectiveness of our proposed framework, which outperforms other baselines and learns a condensed synthetic dataset that exhibits desirable characteristics such as conforming to the distribution of the original data.

This work presents a set of optimal machine learning (ML) models to represent the temporal degradation suffered by the power conversion efficiency (PCE) of polymeric organic solar cells (OSCs) with a multilayer structure ITO/PEDOT:PSS/P3HT:PCBM/Al. To that aim, we generated a database with 996 entries, which includes up to 7 variables regarding both the manufacturing process and environmental conditions for more than 180 days. Then, we relied on a software framework that brings together a conglomeration of automated ML protocols that execute sequentially against our database by simply command-line interface. This easily permits hyper-optimizing and randomizing seeds of the ML models through exhaustive benchmarking so that optimal models are obtained. The accuracy achieved reaches values of the coefficient determination (R2) widely exceeding 0.90, whereas the root mean squared error (RMSE), sum of squared error (SSE), and mean absolute error (MAE)>1% of the target value, the PCE. Additionally, we contribute with validated models able to screen the behavior of OSCs never seen in the database. In that case, R2~0.96-0.97 and RMSE~1%, thus confirming the reliability of the proposal to predict. For comparative purposes, classical Bayesian regression fitting based on non-linear mean squares (LMS) are also presented, which only perform sufficiently for univariate cases of single OSCs. Hence they fail to outperform the breadth of the capabilities shown by the ML models. Finally, thanks to the standardized results offered by the ML framework, we study the dependencies between the variables of the dataset and their implications for the optimal performance and stability of the OSCs. Reproducibility is ensured by a standardized report altogether with the dataset, which are publicly available at Github.

The possibility of adversarial (a.k.a., {\em Byzantine}) clients makes federated learning (FL) prone to arbitrary manipulation. The natural approach to robustify FL against adversarial clients is to replace the simple averaging operation at the server in the standard $\mathsf{FedAvg}$ algorithm by a \emph{robust averaging rule}. While a significant amount of work has been devoted to studying the convergence of federated {\em robust averaging} (which we denote by $\mathsf{FedRo}$), prior work has largely ignored the impact of {\em client subsampling} and {\em local steps}, two fundamental FL characteristics. While client subsampling increases the effective fraction of Byzantine clients, local steps increase the drift between the local updates computed by honest (i.e., non-Byzantine) clients. Consequently, a careless deployment of $\mathsf{FedRo}$ could yield poor performance. We validate this observation by presenting an in-depth analysis of $\mathsf{FedRo}$ tightly analyzing the impact of client subsampling and local steps. Specifically, we present a sufficient condition on client subsampling for nearly-optimal convergence of $\mathsf{FedRo}$ (for smooth non-convex loss). Also, we show that the rate of improvement in learning accuracy {\em diminishes} with respect to the number of clients subsampled, as soon as the sample size exceeds a threshold value. Interestingly, we also observe that under a careful choice of step-sizes, the learning error due to Byzantine clients decreases with the number of local steps. We validate our theory by experiments on the FEMNIST and CIFAR-$10$ image classification tasks.

Nonparametric estimation with binning is widely employed in the calibration error evaluation and the recalibration of machine learning models. Recently, theoretical analyses of the bias induced by this estimation approach have been actively pursued; however, the understanding of the generalization of the calibration error to unknown data remains limited. In addition, although many recalibration algorithms have been proposed, their generalization performance lacks theoretical guarantees. To address this problem, we conduct a generalization analysis of the calibration error under the probably approximately correct (PAC) Bayes framework. This approach enables us to derive a first optimizable upper bound for the generalization error in the calibration context. We then propose a generalization-aware recalibration algorithm based on our generalization theory. Numerical experiments show that our algorithm improves the Gaussian-process-based recalibration performance on various benchmark datasets and models.