We use the PAC-Bayesian theory for the setting of learning-to-optimize. To the best of our knowledge, we present the first framework to learn optimization algorithms with provable generalization guarantees (PAC-Bayesian bounds) and explicit trade-off between convergence guarantees and convergence speed, which contrasts with the typical worst-case analysis. Our learned optimization algorithms provably outperform related ones derived from a (deterministic) worst-case analysis. The results rely on PAC-Bayesian bounds for general, possibly unbounded loss-functions based on exponential families. Then, we reformulate the learning procedure into a one-dimensional minimization problem and study the possibility to find a global minimum. Furthermore, we provide a concrete algorithmic realization of the framework and new methodologies for learning-to-optimize, and we conduct four practically relevant experiments to support our theory. With this, we showcase that the provided learning framework yields optimization algorithms that provably outperform the state-of-the-art by orders of magnitude.

We propose a novel approach to improve the reproducibility of neuroimaging results by converting statistic maps across different functional MRI pipelines. We make the assumption that pipelines can be considered as a style component of data and propose to use different generative models, among which, Diffusion Models (DM) to convert data between pipelines. We design a new DM-based unsupervised multi-domain image-to-image transition framework and constrain the generation of 3D fMRI statistic maps using the latent space of an auxiliary classifier that distinguishes statistic maps from different pipelines. We extend traditional sampling techniques used in DM to improve the transition performance. Our experiments demonstrate that our proposed methods are successful: pipelines can indeed be transferred, providing an important source of data augmentation for future medical studies.

In this paper, we introduce DOUST, our method applying test-time training for outlier detection, significantly improving the detection performance. After thoroughly evaluating our algorithm on common benchmark datasets, we discuss a common problem and show that it disappears with a large enough test set. Thus, we conclude that under reasonable conditions, our algorithm can reach almost supervised performance even when no labeled outliers are given.

Counterfactual learning to rank (CLTR) has attracted extensive attention in the IR community for its ability to leverage massive logged user interaction data to train ranking models. While the CLTR models can be theoretically unbiased when the user behavior assumption is correct and the propensity estimation is accurate, their effectiveness is usually empirically evaluated via simulation-based experiments due to a lack of widely-available, large-scale, real click logs. However, the mainstream simulation-based experiments are somewhat limited as they often feature a single, deterministic production ranker and simplified user simulation models to generate the synthetic click logs. As a result, the robustness of CLTR models in complex and diverse situations is largely unknown and needs further investigation. To address this problem, in this paper, we aim to investigate the robustness of existing CLTR models in a reproducibility study with extensive simulation-based experiments that (1) use both deterministic and stochastic production rankers, each with different ranking performance, and (2) leverage multiple user simulation models with different user behavior assumptions. We find that the DLA models and IPS-DCM show better robustness under various simulation settings than IPS-PBM and PRS with offline propensity estimation. Besides, the existing CLTR models often fail to outperform the naive click baselines when the production ranker has relatively high ranking performance or certain randomness, which suggests an urgent need for developing new CLTR algorithms that work for these settings.

Unlike typical visual scene recognition domains, in which massive datasets are accessible to deep neural networks, medical image interpretations are often obstructed by the paucity of data. In this paper, we investigate the effectiveness of data-based few-shot learning in medical imaging by exploring different data attribute representations in a low-dimensional space. We introduce different types of non-negative matrix factorization (NMF) in few-shot learning, addressing the data scarcity issue in medical image classification. Extensive empirical studies are conducted in terms of validating the effectiveness of NMF, especially its supervised variants (e.g., discriminative NMF, and supervised and constrained NMF with sparseness), and the comparison with principal component analysis (PCA), i.e., the collaborative representation-based dimensionality reduction technique derived from eigenvectors. With 14 different datasets covering 11 distinct illness categories, thorough experimental results and comparison with related techniques demonstrate that NMF is a competitive alternative to PCA for few-shot learning in medical imaging, and the supervised NMF algorithms are more discriminative in the subspace with greater effectiveness. Furthermore, we show that the part-based representation of NMF, especially its supervised variants, is dramatically impactful in detecting lesion areas in medical imaging with limited samples.

Hybrid modeling integrates machine learning with scientific knowledge to enhance interpretability, generalization, and adherence to natural laws. Nevertheless, equifinality and regularization biases pose challenges in hybrid modeling to achieve these purposes. This paper introduces a novel approach to estimating hybrid models via a causal inference framework, specifically employing Double Machine Learning (DML) to estimate causal effects. We showcase its use for the Earth sciences on two problems related to carbon dioxide fluxes. In the $Q_{10}$ model, we demonstrate that DML-based hybrid modeling is superior in estimating causal parameters over end-to-end deep neural network (DNN) approaches, proving efficiency, robustness to bias from regularization methods, and circumventing equifinality. Our approach, applied to carbon flux partitioning, exhibits flexibility in accommodating heterogeneous causal effects. The study emphasizes the necessity of explicitly defining causal graphs and relationships, advocating for this as a general best practice. We encourage the continued exploration of causality in hybrid models for more interpretable and trustworthy results in knowledge-guided machine learning.

Earthwork-related locations (ERLs), such as construction sites, earth dumping ground, and concrete mixing stations, are major sources of urban dust pollution (particulate matters). The effective management of ERLs is crucial and requires timely and efficient tracking of these locations throughout the city. This work aims to identify and classify urban ERLs using GPS trajectory data of over 16,000 construction waste hauling trucks (CWHTs), as well as 58 urban features encompassing geographic, land cover, POI and transport dimensions. We compare several machine learning models and examine the impact of various spatial-temporal features on classification performance using real-world data in Chengdu, China. The results demonstrate that 77.8% classification accuracy can be achieved with a limited number of features. This classification framework was implemented in the Alpha MAPS system in Chengdu, which has successfully identified 724 construction cites/earth dumping ground, 48 concrete mixing stations, and 80 truck parking locations in the city during December 2023, which has enabled local authority to effectively manage urban dust pollution at low personnel costs.

FOG affects between 50% and 80% of people with PD (Weiss et al., 2015), and its presence is associated with an increased risk of falls, affecting the quality of life (Moore et al., 2007). When a FOG episode appears, PD patients can present variability in the gait pattern, with a reduction in step length, shuffling steps, trembling of the legs, and total akinesia with a loss of movement of the limbs or trunk (Okuma, 2014). FOG episodes can have a duration of a few seconds (1 second or less for very short episodes and more than 5 seconds for long episodes) and appear more frequently during typical daily-life conditions than during straight walking assessments in clinical and laboratory settings (Okuma, 2014; Nonnekes et al., 2015). FOG assessment involves the identification of the presence (or absence) of FOG episodes and also aims to identify their severity (Mancini et al., 2019). Assessing FOG in the clinical practice is difficult because of the lack of an optimal freezing score, and difficulties related to the clinical assessment often performed on conditions that hinder the appearance of FOG events during evaluation; for example, the assessment is usually made in the ON state, while FOG occurs more often in OFF state (Schaafsma et al., 2003; Mancini et al., 2021). Although the clinical assessment provides relevant indicators for the characterization of FOG, the conditions whereby these are performed do not accurately represent the severity of FOG in daily life (Rahman et al., 2008; Snijders et al., 2008), such as the patients' homes, where FOG events tend to occur more frequently (Nieuwboer et al., 1998).

Deep clustering, which learns representation and semantic clustering without labels information, poses a great challenge for deep learning-based approaches. Despite significant progress in recent years, most existing methods focus on uniformly distributed datasets, significantly limiting the practical applicability of their methods. In this paper, we propose a more practical problem setting named deep imbalanced clustering, where the underlying classes exhibit an imbalance distribution. To address this challenge, we introduce a novel optimal transport-based pseudo-label learning framework. Our framework formulates pseudo-label generation as a Semantic-regularized Progressive Partial Optimal Transport (SP$^2$OT) problem, which progressively transports each sample to imbalanced clusters under several prior distribution and semantic relation constraints, thus generating high-quality and imbalance-aware pseudo-labels. To solve SP$^2$OT, we develop a Majorization-Minimization-based optimization algorithm. To be more precise, we employ the strategy of majorization to reformulate the SP$^2$OT problem into a Progressive Partial Optimal Transport problem, which can be transformed into an unbalanced optimal transport problem with augmented constraints and can be solved efficiently by a fast matrix scaling algorithm. Experiments on various datasets, including a human-curated long-tailed CIFAR100, challenging ImageNet-R, and large-scale subsets of fine-grained iNaturalist2018 datasets, demonstrate the superiority of our method.

We propose a novel architecture and method of explainable classification with Concept Bottleneck Models (CBMs). While SOTA approaches to Image Classification task work as a black box, there is a growing demand for models that would provide interpreted results. Such a models often learn to predict the distribution over class labels using additional description of this target instances, called concepts. However, existing Bottleneck methods have a number of limitations: their accuracy is lower than that of a standard model and CBMs require an additional set of concepts to leverage. We provide a framework for creating Concept Bottleneck Model from pre-trained multi-modal encoder and new CLIP-like architectures. By introducing a new type of layers known as Concept Bottleneck Layers, we outline three methods for training them: with $\ell_1$-loss, contrastive loss and loss function based on Gumbel-Softmax distribution (Sparse-CBM), while final FC layer is still trained with Cross-Entropy. We show a significant increase in accuracy using sparse hidden layers in CLIP-based bottleneck models. Which means that sparse representation of concepts activation vector is meaningful in Concept Bottleneck Models. Moreover, with our Concept Matrix Search algorithm we can improve CLIP predictions on complex datasets without any additional training or fine-tuning. The code is available at: https://github.com/Andron00e/SparseCBM.