Missing feature values are a significant hurdle for downstream machine-learning tasks such as classification and regression. However, they are pervasive in multiple real-life use cases, for instance, in drug discovery research. Moreover, imputation methods might be time-consuming and offer few guarantees on the imputation quality, especially for not-missing-at-random mechanisms. We propose an imputation approach named F3I based on the iterative improvement of a K-nearest neighbor imputation that learns the weights for each neighbor of a data point, optimizing for the most likely distribution of points over data points. This algorithm can also be jointly trained with a downstream task on the imputed values. We provide a theoretical analysis of the imputation quality by F3I for several types of missing mechanisms. We also demonstrate the performance of F3I on both synthetic data sets and real-life drug repurposing and handwritten-digit recognition data.

Large-scale approximate nearest neighbor search (ANN) has been gaining attention along with the latest machine learning researches employing ANNs. If the data is too large to fit in memory, it is necessary to search for the most similar vectors to a given query vector from the data stored in storage devices, not from that in memory. The storage device such as NAND flash memory has larger capacity than the memory device such as DRAM, but they also have larger latency to read data. Therefore, ANN methods for storage require completely different approaches from conventional in-memory ANN methods. Since the approximation that the time required for search is determined only by the amount of data fetched from storage holds under reasonable assumptions, our goal is to minimize it while maximizing recall. For partitioning-based ANNs, vectors are partitioned into clusters in the index building phase. In the search phase, some of the clusters are chosen, the vectors in the chosen clusters are fetched from storage, and the nearest vector is retrieved from the fetched vectors. Thus, the key point is to accurately select the clusters containing the ground truth nearest neighbor vectors. We accomplish this by proposing a method to predict the correct clusters by means of a neural network that is gradually refined by alternating supervised learning and duplicated cluster assignment. Compared to state-of-the-art SPANN and an exhaustive method using k-means clustering and linear search, the proposed method achieves 90% recall on SIFT1M with 80% and 58% less data fetched from storage, respectively.

Long-tailed classification is challenging due to its heavy imbalance in class probabilities. While existing methods often focus on overall accuracy or accuracy for tail classes, they overlook a critical aspect: certain types of errors can carry greater risks than others in real-world long-tailed problems. For example, misclassifying patients (a tail class) as healthy individuals (a head class) entails far more serious consequences than the reverse scenario. To address this critical issue, we introduce Making Reliable and Flexible Decisions in Long-tailed Classification (RF-DLC), a novel framework aimed at reliable predictions in long-tailed problems. Leveraging Bayesian Decision Theory, we introduce an integrated gain to seamlessly combine long-tailed data distributions and the decision-making procedure. We further propose an efficient variational optimization strategy for the decision risk objective. Our method adapts readily to diverse utility matrices, which can be designed for specific tasks, ensuring its flexibility for different problem settings. In empirical evaluation, we design a new metric, False Head Rate, to quantify tail-sensitivity risk, along with comprehensive experiments on multiple real-world tasks, including large-scale image classification and uncertainty quantification, to demonstrate the reliability and flexibility of our method.

Conditional Average Treatment Effect (CATE) estimation, at the heart of counterfactual reasoning, is a crucial challenge for causal modeling both theoretically and applicatively, in domains such as healthcare, sociology, or advertising. Borrowing domain adaptation principles, a popular design maps the sample representation to a latent space that balances control and treated populations while enabling the prediction of the potential outcomes. This paper presents a new CATE estimation approach based on the asymmetrical search for two latent spaces called Asymmetrical Latent Representation for Individual Treatment Effect (ALRITE), where the two latent spaces are respectively intended to optimize the counterfactual prediction accuracy on the control and the treated samples. Under moderate assumptions, ALRITE admits an upper bound on the precision of the estimation of heterogeneous effects (PEHE), and the approach is empirically successfully validated compared to the state-of-the-art

In this paper we focus on the opacity issue of sub-symbolic machine learning predictors by promoting two complementary activities, namely, symbolic knowledge extraction (SKE) and injection (SKI) from and into sub-symbolic predictors. We consider as symbolic any language being intelligible and interpretable for both humans and computers. Accordingly, we propose general meta-models for both SKE and SKI, along with two taxonomies for the classification of SKE and SKI methods. By adopting an explainable artificial intelligence (XAI) perspective, we highlight how such methods can be exploited to mitigate the aforementioned opacity issue. Our taxonomies are attained by surveying and classifying existing methods from the literature, following a systematic approach, and by generalising the results of previous surveys targeting specific sub-topics of either SKE or SKI alone. More precisely, we analyse 132 methods for SKE and 117 methods for SKI, and we categorise them according to their purpose, operation, expected input/output data and predictor types. For each method, we also indicate the presence/lack of runnable software implementations. Our work may be of interest for data scientists aiming at selecting the most adequate SKE/SKI method for their needs, and also work as suggestions for researchers interested in filling the gaps of the current state of the art, as well as for developers willing to implement SKE/SKI-based technologies.

Renewable energy power is influenced by the atmospheric system, which exhibits nonlinear and time-varying features. To address this, a dynamic temporal correlation modeling framework is proposed for renewable energy scenario generation. A novel decoupled mapping path is employed for joint probability distribution modeling, formulating regression tasks for both marginal distributions and the correlation structure using proper scoring rules to ensure the rationality of the modeling process. The scenario generation process is divided into two stages. Firstly, the dynamic correlation network models temporal correlations based on a dynamic covariance matrix, capturing the time-varying features of renewable energy while enhancing the interpretability of the black-box model. Secondly, the implicit quantile network models the marginal quantile function in a nonparametric, continuous manner, enabling scenario generation through marginal inverse sampling. Experimental results demonstrate that the proposed dynamic correlation quantile network outperforms state-of-the-art methods in quantifying uncertainty and capturing dynamic correlation for short-term renewable energy scenario generation.

Clustering is often a challenging problem because of the inherent ambiguity in what the "correct" clustering should be. Even when the number of clusters $K$ is known, this ambiguity often still exists, particularly when there is variation in density among different clusters, and clusters have multiple relatively separated regions of high density. In this paper we propose an information-theoretic characterization of when a $K$-clustering is ambiguous, and design an algorithm that recovers the clustering whenever it is unambiguous. This characterization formalizes the situation when two high density regions within a cluster are separable enough that they look more like two distinct clusters than two truly distinct clusters in the clustering. The algorithm first identifies $K$ partial clusters (or "seeds") using a density-based approach, and then adds unclustered points to the initial $K$ partial clusters in a greedy manner to form a complete clustering. We implement and test a version of the algorithm that is modified to effectively handle overlapping clusters, and observe that it requires little parameter selection and displays improved performance on many datasets compared to widely used algorithms for non-convex cluster recovery.

Android malware presents a persistent threat to users' privacy and data integrity. To combat this, researchers have proposed machine learning-based (ML-based) Android malware detection (AMD) systems. However, adversarial Android malware attacks compromise the detection integrity of the ML-based AMD systems, raising significant concerns. Existing defenses against adversarial Android malware provide protections against feature space attacks which generate adversarial feature vectors only, leaving protection against realistic threats from problem space attacks which generate real adversarial malware an open problem. In this paper, we address this gap by proposing ADD, a practical adversarial Android malware defense framework designed as a plug-in to enhance the adversarial robustness of the ML-based AMD systems against problem space attacks. Our extensive evaluation across various ML-based AMD systems demonstrates that ADD is effective against state-of-the-art problem space adversarial Android malware attacks. Additionally, ADD shows the defense effectiveness in enhancing the adversarial robustness of real-world antivirus solutions.

Test-time adaptation (TTA) has demonstrated significant potential in addressing distribution shifts between training and testing data. Open-set test-time adaptation (OSTTA) aims to adapt a source pre-trained model online to an unlabeled target domain that contains unknown classes. This task becomes more challenging when multiple modalities are involved. Existing methods have primarily focused on unimodal OSTTA, often filtering out low-confidence samples without addressing the complexities of multimodal data. In this work, we present Adaptive Entropy-aware Optimization (AEO), a novel framework specifically designed to tackle Multimodal Open-set Test-time Adaptation (MM-OSTTA) for the first time. Our analysis shows that the entropy difference between known and unknown samples in the target domain strongly correlates with MM-OSTTA performance. To leverage this, we propose two key components: Unknown-aware Adaptive Entropy Optimization (UAE) and Adaptive Modality Prediction Discrepancy Optimization (AMP). These components enhance the model's ability to distinguish unknown class samples during online adaptation by amplifying the entropy difference between known and unknown samples. To thoroughly evaluate our proposed methods in the MM-OSTTA setting, we establish a new benchmark derived from existing datasets. This benchmark includes two downstream tasks - action recognition and 3D semantic segmentation - and incorporates five modalities: video, audio, and optical flow for action recognition, as well as LiDAR and camera for 3D semantic segmentation. Extensive experiments across various domain shift scenarios demonstrate the efficacy and versatility of the AEO framework. Additionally, we highlight the strong performance of AEO in long-term and continual MM-OSTTA settings, both of which are challenging and highly relevant to real-world applications. This underscores AEO's robustness and adaptability in dynamic environments. Our source code is available at https://github.com/donghao51/AEO. Test-time adaptation (TTA) significantly enhances the robustness and adaptability of machine learning models by enabling a source pre-trained model to adapt to target domains experiencing distribution shifts (Wang et al., 2021).

GraphRAG advances retrieval-augmented generation (RAG) by structuring external knowledge as multi-scale knowledge graphs, enabling language models to integrate both broad context and granular details in their reasoning. While GraphRAG has demonstrated success across domains, its security implications remain largely unexplored. To bridge this gap, this work examines GraphRAG's vulnerability to poisoning attacks, uncovering an intriguing security paradox: compared to conventional RAG, GraphRAG's graph-based indexing and retrieval enhance resilience against simple poisoning attacks; meanwhile, the same features also create new attack surfaces. We present GRAGPoison, a novel attack that exploits shared relations in the knowledge graph to craft poisoning text capable of compromising multiple queries simultaneously. GRAGPoison employs three key strategies: i) relation injection to introduce false knowledge, ii) relation enhancement to amplify poisoning influence, and iii) narrative generation to embed malicious content within coherent text. Empirical evaluation across diverse datasets and models shows that GRAGPoison substantially outperforms existing attacks in terms of effectiveness (up to 98% success rate) and scalability (using less than 68% poisoning text). We also explore potential defensive measures and their limitations, identifying promising directions for future research.