arXiv subjects

Marek Śmieja

Publications and source records attributed to Marek Śmieja.

At least 19 recordsLinked to original sources

arXiv2026

SeBA: Semi-supervised few-shot learning via Separated-at-Birth Alignment for tabular data

Learning from scarce labeled data with a larger pool of unlabeled samples, known as semi-supervised few-shot learning (SS-FSL), remains critical for applications involving tabular data in domains like medicine, finance, and science. The existing SS-FSL methods often rely on self-supervised learning (SSL) frameworks developed for vision or language, which assume the availability of a natural form of data augmentations. For tabular data, defining meaningful augmentations is non-trivial and can easily distort semantics, limiting the effectiveness of conventional SSL. In this work, we rethink SSL for tabular data and propose Separated-at-Birth Alignment (SeBA), a joint-embedding framework for SS-FSL that eliminates the dependence on augmentations. Our core idea is to separate the data into two independent, but complementary views and align the representations of one view to mirror the nearest-neighbor correspondence of the data in the second view. Our experimental evaluation supported by a theoretical analysis justifies that SeBA generates an output space, which improves the feature-label relationship. An experimental study conducted in various benchmark datasets demonstrates that SeBA achieves the state-of-the-art performance in the majority of cases, opening a new avenue for SS-FSL paradigm in the domain of tabular data.

cs.LG↗

arXiv2026

In-Context Density Estimation for Tabular Data

Density estimation underlies many unsupervised tasks on tabular data such as anomaly detection, out-of-distribution detection, and data augmentation. Although all these problems reduce to questions about where probability mass lies, they are typically solved individually by fitting a separate model to each dataset, with its own hyperparameters and tuning budget. We introduce ICED, an in-context, energy-based density estimator that removes this per-dataset cost. ICED is a transformer-based model pretrained once on a synthetic prior built specifically for density estimation under an objective that fits log-density where it is informative and preserves its ordering elsewhere. In the inference, it reads a dataset as context and returns an unnormalized log-density for any query point in a single forward pass, with no fitting, sampling, or hyperparameter selection. A single frozen ICED model then drives four tasks usually handled by four specialized pipelines: density estimation, out-of-distribution detection, unsupervised anomaly detection, and generative augmentation. Across all four, it is competitive with the strongest task-specific method, while being the only approach that needs no retraining, no tuning, and no labels to move between them. The code is available at https://github.com/gmum/iced.

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arXiv2026

Conceptualizing Embeddings: Sparse Disentanglement for Vision-Language Models

Vision-language models learn powerful multimodal embeddings, yet their internal semantics remain opaque. While sparse autoencoders (SAEs) can extract interpretable features, they rely on expanding the representation dimension, which compromises the original geometry and introduces redundancy. We introduce CEDAR (Conceptual Embedding Disentanglement via Adaptive Rotation), a post-hoc method that reveals the compositional structure of pretrained embeddings without increasing dimensionality. By learning an invertible transformation with a top-$k$ sparsity bottleneck, CEDAR concentrates semantic information into axis-aligned disentangled coordinates. In CLIP-like architecture, individual coordinates can be interpreted with textual concepts, while for generative models such as BLIP, they can be decoded into natural language descriptions. Experiments demonstrate that CEDAR achieves a competitive reconstruction-sparsity trade-off while producing explanations that are more interpretable and better aligned with human perception. Our results suggest that the apparent entanglement in vision-language representations can be resolved through a suitable change of basis, eliminating the need for overcomplete expansions.

cs.CV↗

arXiv2026

Stop Marginalizing My Dreams: Model Inversion via Laplace Kernel for Continual Learning

Data-free continual learning (DFCIL) relies on model inversion to synthesize pseudo-samples and mitigate catastrophic forgetting. However, existing inversion methods are fundamentally limited by a simplifying assumption: they model feature distributions using diagonal covariance, effectively ignoring correlations that define the geometry of learned representations. As a result, synthesized samples often lack fidelity, limiting knowledge retention. In this work, we show that modeling feature dependencies is a key ingredient for effective DFCIL. We introduce REMIX, a structured covariance modeling framework that enables scalable full-covariance modeling without the prohibitive cost of dense matrix inversion and log-determinant computation. By leveraging a Laplace kernel parameterization, REMIX captures structured feature dependencies using memory that scales linearly with the feature dimensionality, while requiring only an additional logarithmic factor in computation. Modeling these correlations produces more coherent synthetic samples and consistently improves performance across standard DFCIL benchmarks. Our results demonstrate that moving beyond diagonal assumptions is essential for effective and scalable data-free continual learning. Our code is available at https://github. com/pkrukowski1/REMIX-Model-Inversion-via-Laplace-Kernel.

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arXiv2026

AutoNFS: Automatic Neural Feature Selection

Feature selection (FS) is a fundamental challenge in machine learning, particularly for high-dimensional tabular data, where interpretability and computational efficiency are critical. Existing FS methods often cannot automatically detect the number of attributes required to solve a given task and involve user intervention or model retraining with different feature budgets. Additionally, they either neglect feature relationships (filter methods) or require time-consuming optimization (wrapper methods). To address these limitations, we propose AutoNFS, which combines the FS module based on Gumbel-Sigmoid sampling with a predictive model evaluating the relevance of the selected attributes. The model is trained end-to-end using a differentiable loss and automatically determines the minimal set of features essential to solve a given downstream task. Unlike many wrapper-style approaches, AutoNFS introduces a low and predictable training overhead and avoids repeated model retraining across feature budgets. In practice, the additional cost of the masking module is largely independent of the number of input features (beyond the unavoidable cost of processing the input itself), making the method scalable to high-dimensional tabular data. We evaluate AutoNFS on well-established classification and regression benchmarks as well as real-world metagenomic datasets. The results show that AutoNFS is competitive with, and often improves upon, strong classical and neural FS baselines while selecting fewer features on average across the evaluated benchmarks.

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arXiv2026

TACTIC for Navigating the Unknown: Tabular Anomaly deteCTion via In-Context inference

Anomaly detection for tabular data has been a long-standing unsupervised learning problem that remains a major challenge for current deep learning models. Recently, in-context learning has emerged as a new paradigm that has shifted efforts from task-specific optimization to large-scale pretraining aimed at creating foundation models that generalize across diverse datasets. Although in-context models, such as TabPFN, perform well in supervised problems, their learned classification-based priors may not readily extend to anomaly detection. In this paper, we study in-context models for anomaly detection and show that the unsupervised extensions to TabPFN exhibit unstable behavior, particularly in noisy or contaminated contexts, in addition to the high computational cost. We address these challenges and introduce TACTIC, an in-context anomaly detection approach based on pretraining with anomaly-centric synthetic priors, which provides fast and data-dependent reasoning about anomalies while avoiding dataset-specific tuning. In contrast to typical score-based approaches, which produce uncalibrated anomaly scores that require post-processing (e.g. threshold selection or ranking heuristics), the proposed model is trained as a discriminative predictor, enabling unambiguous anomaly decisions in a single forward pass. Through experiments on real-world datasets, we examine the performance of TACTIC in clean and noisy contexts with varying anomaly rates and different anomaly types, as well as the impact of prior choices on detection quality. Our experiments clearly show that specialized anomaly-centric in-context models such as TACTIC are highly competitive compared to other task-specific methods.

cs.LG↗

arXiv2026

HyConEx: Hypernetwork classifier with counterfactual explanations for tabular data

In recent years, there has been a growing interest in explainable AI methods. In addition to making accurate predictions, we also want to understand what the model's decision is based on. One of the fundamental levels of interpretability is to provide counterfactual examples explaining the rationale behind the decision and identifying which features, and to what extent, must be modified to alter the model's outcome. To address these requirements, we introduce HyConEx, a classification model based on deep hypernetworks specifically designed for tabular data. Owing to its unique architecture, HyConEx not only provides class predictions but also delivers local interpretations for individual data samples in the form of counterfactual examples that steer a given sample toward an alternative class. While many explainable methods generate counterfactuals for external models, there have been no interpretable classifiers simultaneously producing counterfactual samples so far. HyConEx achieves competitive performance on several metrics assessing classification accuracy and fulfilling the criteria of a proper counterfactual attack. This makes HyConEx a distinctive deep learning model, which combines predictions and explainers as an all-in-one neural network. The code is available at https://github.com/gmum/HyConEx.

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arXiv2026

CounterFlowNet: From Minimal Changes to Meaningful Counterfactual Explanations

Counterfactual explanations (CFs) provide human-interpretable insights into model's predictions by identifying minimal changes to input features that would alter the model's output. However, existing methods struggle to generate multiple high-quality explanations that (1) affect only a small portion of the features, (2) can be applied to tabular data with heterogeneous features, and (3) are consistent with the user-defined constraints. We propose CounterFlowNet, a generative approach that formulates CF generation as sequential feature modification using conditional Generative Flow Networks (GFlowNet). CounterFlowNet is trained to sample CFs proportionally to a user-specified reward function that can encode key CF desiderata: validity, sparsity, proximity and plausibility, encouraging high-quality explanations. The sequential formulation yields highly sparse edits, while a unified action space seamlessly supports continuous and categorical features. Moreover, actionability constraints, such as immutability and monotonicity of features, can be enforced at inference time via action masking, without retraining. Experiments on eight datasets under two evaluation protocols demonstrate that CounterFlowNet achieves superior trade-offs between validity, sparsity, plausibility, and diversity with full satisfaction of the given constraints.

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arXiv2025

DiCoFlex: Model-agnostic diverse counterfactuals with flexible control

Counterfactual explanations play a pivotal role in explainable artificial intelligence (XAI) by offering intuitive, human-understandable alternatives that elucidate machine learning model decisions. Despite their significance, existing methods for generating counterfactuals often require constant access to the predictive model, involve computationally intensive optimization for each instance and lack the flexibility to adapt to new user-defined constraints without retraining. In this paper, we propose DiCoFlex, a novel model-agnostic, conditional generative framework that produces multiple diverse counterfactuals in a single forward pass. Leveraging conditional normalizing flows trained solely on labeled data, DiCoFlex addresses key limitations by enabling real-time user-driven customization of constraints such as sparsity and actionability at inference time. Extensive experiments on standard benchmark datasets show that DiCoFlex outperforms existing methods in terms of validity, diversity, proximity, and constraint adherence, making it a practical and scalable solution for counterfactual generation in sensitive decision-making domains.

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arXiv2025

ZEUS: Zero-shot Embeddings for Unsupervised Separation of Tabular Data

Clustering tabular data remains a significant open challenge in data analysis and machine learning. Unlike for image data, similarity between tabular records often varies across datasets, making the definition of clusters highly dataset-dependent. Furthermore, the absence of supervised signals complicates hyperparameter tuning in deep learning clustering methods, frequently resulting in unstable performance. To address these issues and reduce the need for per-dataset tuning, we adopt an emerging approach in deep learning: zero-shot learning. We propose ZEUS, a self-contained model capable of clustering new datasets without any additional training or fine-tuning. It operates by decomposing complex datasets into meaningful components that can then be clustered effectively. Thanks to pre-training on synthetic datasets generated from a latent-variable prior, it generalizes across various datasets without requiring user intervention. To the best of our knowledge, ZEUS is the first zero-shot method capable of generating embeddings for tabular data in a fully unsupervised manner. Experimental results demonstrate that it performs on par with or better than traditional clustering algorithms and recent deep learning-based methods, while being significantly faster and more user-friendly.

cs.LG↗

arXiv2025

Beyond [cls]: Exploring the true potential of Masked Image Modeling representations

Masked Image Modeling (MIM) has emerged as a promising approach for Self-Supervised Learning (SSL) of visual representations. However, the out-of-the-box performance of MIMs is typically inferior to competing approaches. Most users cannot afford fine-tuning due to the need for large amounts of data, high GPU consumption, and specialized user knowledge. Therefore, the practical use of MIM representations is limited. In this paper we ask what is the reason for the poor out-of-the-box performance of MIMs. Is it due to weaker features produced by MIM models, or is it due to suboptimal usage? Through detailed analysis, we show that attention in MIMs is spread almost uniformly over many patches, leading to ineffective aggregation by the [cls] token. Based on this insight, we propose Selective Aggregation to better capture the rich semantic information retained in patch tokens, which significantly improves the out-of-the-box performance of MIM.

cs.CV↗

arXiv2025

SONG: Self-Organizing Neural Graphs

Recent years have seen a surge in research on deep interpretable neural networks with decision trees as one of the most commonly incorporated tools. There are at least three advantages of using decision trees over logistic regression classification models: they are easy to interpret since they are based on binary decisions, they can make decisions faster, and they provide a hierarchy of classes. However, one of the well-known drawbacks of decision trees, as compared to decision graphs, is that decision trees cannot reuse the decision nodes. Nevertheless, decision graphs were not commonly used in deep learning due to the lack of efficient gradient-based training techniques. In this paper, we fill this gap and provide a general paradigm based on Markov processes, which allows for efficient training of the special type of decision graphs, which we call Self-Organizing Neural Graphs (SONG). We provide an extensive theoretical study of SONG, complemented by experiments conducted on Letter, Connect4, MNIST, CIFAR, and TinyImageNet datasets, showing that our method performs on par or better than existing decision models.

cs.LG↗

arXiv2025

VisTabNet: Adapting Vision Transformers for Tabular Data

Although deep learning models have had great success in natural language processing and computer vision, we do not observe comparable improvements in the case of tabular data, which is still the most common data type used in biological, industrial and financial applications. In particular, it is challenging to transfer large-scale pre-trained models to downstream tasks defined on small tabular datasets. To address this, we propose VisTabNet -- a cross-modal transfer learning method, which allows for adapting Vision Transformer (ViT) with pre-trained weights to process tabular data. By projecting tabular inputs to patch embeddings acceptable by ViT, we can directly apply a pre-trained Transformer Encoder to tabular inputs. This approach eliminates the conceptual cost of designing a suitable architecture for processing tabular data, while reducing the computational cost of training the model from scratch. Experimental results on multiple small tabular datasets (less than 1k samples) demonstrate VisTabNet's superiority, outperforming both traditional ensemble methods and recent deep learning models. The proposed method goes beyond conventional transfer learning practice and shows that pre-trained image models can be transferred to solve tabular problems, extending the boundaries of transfer learning. We share our example implementation as a GitHub repository available at https://github.com/wwydmanski/VisTabNet.

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arXiv2025

RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets

Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target molecule can often be synthesized with multiple different reactions, it is not clear how to verify the feasibility of a reaction, because the available datasets cover only a tiny fraction of the possible solutions. Consequently, the existing models are not encouraged to explore the space of possible reactions sufficiently. In this paper, we propose a novel single-step retrosynthesis model, RetroGFN, that can explore outside the limited dataset and return a diverse set of feasible reactions by leveraging a feasibility proxy model during the training. We show that RetroGFN achieves competitive results on standard top-k accuracy while outperforming existing methods on round-trip accuracy. Moreover, we provide empirical arguments in favor of using round-trip accuracy, which expands the notion of feasibility with respect to the standard top-k accuracy metric.

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arXiv2025

A deep cut into Split Federated Self-supervised Learning

Collaborative self-supervised learning has recently become feasible in highly distributed environments by dividing the network layers between client devices and a central server. However, state-of-the-art methods, such as MocoSFL, are optimized for network division at the initial layers, which decreases the protection of the client data and increases communication overhead. In this paper, we demonstrate that splitting depth is crucial for maintaining privacy and communication efficiency in distributed training. We also show that MocoSFL suffers from a catastrophic quality deterioration for the minimal communication overhead. As a remedy, we introduce Momentum-Aligned contrastive Split Federated Learning (MonAcoSFL), which aligns online and momentum client models during training procedure. Consequently, we achieve state-of-the-art accuracy while significantly reducing the communication overhead, making MonAcoSFL more practical in real-world scenarios.

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arXiv2024

StyleAutoEncoder for manipulating image attributes using pre-trained StyleGAN

Deep conditional generative models are excellent tools for creating high-quality images and editing their attributes. However, training modern generative models from scratch is very expensive and requires large computational resources. In this paper, we introduce StyleAutoEncoder (StyleAE), a lightweight AutoEncoder module, which works as a plugin for pre-trained generative models and allows for manipulating the requested attributes of images. The proposed method offers a cost-effective solution for training deep generative models with limited computational resources, making it a promising technique for a wide range of applications. We evaluate StyleAutoEncoder by combining it with StyleGAN, which is currently one of the top generative models. Our experiments demonstrate that StyleAutoEncoder is at least as effective in manipulating image attributes as the state-of-the-art algorithms based on invertible normalizing flows. However, it is simpler, faster, and gives more freedom in designing neural

cs.CV↗

arXiv2024

Augmentation-aware Self-supervised Learning with Conditioned Projector

Self-supervised learning (SSL) is a powerful technique for learning from unlabeled data. By learning to remain invariant to applied data augmentations, methods such as SimCLR and MoCo can reach quality on par with supervised approaches. However, this invariance may be detrimental for solving downstream tasks that depend on traits affected by augmentations used during pretraining, such as color. In this paper, we propose to foster sensitivity to such characteristics in the representation space by modifying the projector network, a common component of self-supervised architectures. Specifically, we supplement the projector with information about augmentations applied to images. For the projector to take advantage of this auxiliary conditioning when solving the SSL task, the feature extractor learns to preserve the augmentation information in its representations. Our approach, coined Conditional Augmentation-aware Self-supervised Learning (CASSLE), is directly applicable to typical joint-embedding SSL methods regardless of their objective functions. Moreover, it does not require major changes in the network architecture or prior knowledge of downstream tasks. In addition to an analysis of sensitivity towards different data augmentations, we conduct a series of experiments, which show that CASSLE improves over various SSL methods, reaching state-of-the-art performance in multiple downstream tasks.

cs.CV↗

arXiv2023

Pharmacoprint -- a combination of pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design

Structural fingerprints and pharmacophore modeling are methodologies that have been used for at least two decades in various fields of cheminformatics: from similarity searching to machine learning (ML). Advances in silico techniques consequently led to combining both these methodologies into a new approach known as pharmacophore fingerprint. Herein, we propose a high-resolution, pharmacophore fingerprint called Pharmacoprint that encodes the presence, types, and relationships between pharmacophore features of a molecule. Pharmacoprint was evaluated in classification experiments by using ML algorithms (logistic regression, support vector machines, linear support vector machines, and neural networks) and outperformed other popular molecular fingerprints (i.e., Estate, MACCS, PubChem, Substructure, Klekotha-Roth, CDK, Extended, and GraphOnly) and ChemAxon Pharmacophoric Features fingerprint. Pharmacoprint consisted of 39973 bits; several methods were applied for dimensionality reduction, and the best algorithm not only reduced the length of bit string but also improved the efficiency of ML tests. Further optimization allowed us to define the best parameter settings for using Pharmacoprint in discrimination tests and for maximizing statistical parameters. Finally, Pharmacoprint generated for 3D structures with defined hydrogens as input data was applied to neural networks with a supervised autoencoder for selecting the most important bits and allowed to maximize Matthews Correlation Coefficient up to 0.962. The results show the potential of Pharmacoprint as a new, perspective tool for computer-aided drug design.

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