GFSNetwork: Differentiable Feature Selection via Gumbel-Sigmoid Relaxation

Feature selection in deep learning remains a critical challenge, particularly for high-dimensional tabular data where interpretability and computational efficiency are paramount. We present GFSNetwork, a novel neural architecture that performs differentiable feature selection through temperature-controlled Gumbel-Sigmoid sampling. Unlike traditional methods, where the user has to define the requested number of features, GFSNetwork selects it automatically during an end-to-end process. Moreover, GFSNetwork maintains constant computational overhead regardless of the number of input features. We evaluate GFSNetwork on a series of classification and regression benchmarks, where it consistently outperforms recent methods including DeepLasso, attention maps, as well as traditional feature selectors, while using significantly fewer features. Furthermore, we validate our approach on real-world metagenomic datasets, demonstrating its effectiveness in high-dimensional biological data. Concluding, our method provides a scalable solution that bridges the gap between neural network flexibility and traditional feature selection interpretability. We share our python implementation of GFSNetwork at https://github.com/wwydmanski/GFSNetwork, as well as a PyPi package (gfs_network).

HyConEx: Hypernetwork classifier with counterfactual explanations

In recent years, there has been a growing interest in explainable AI methods. We want not only to make accurate predictions using sophisticated neural networks but also 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 generated 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.

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

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.

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

Masked Image Modeling (MIM) has emerged as a popular method for Self-Supervised Learning (SSL) of visual representations. However, for high-level perception tasks, MIM-pretrained models offer lower out-of-the-box representation quality than the Joint-Embedding Architectures (JEA) - another prominent SSL paradigm. To understand this performance gap, we analyze the information flow in Vision Transformers (ViT) learned by both approaches. We reveal that whereas JEAs construct their representation on a selected set of relevant image fragments, MIM models aggregate nearly whole image content. Moreover, we demonstrate that MIM-trained ViTs retain valuable information within their patch tokens, which is not effectively captured by the global [cls] token representations. Therefore, selective aggregation of relevant patch tokens, without any fine-tuning, results in consistently higher-quality of MIM representations. To our knowledge, we are the first to highlight the lack of effective representation aggregation as an emergent issue of MIM and propose directions to address it, contributing to future advances in Self-Supervised Learning.

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.

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.

Face Identity-Aware Disentanglement in StyleGAN

Conditional GANs are frequently used for manipulating the attributes of face images, such as expression, hairstyle, pose, or age. Even though the state-of-the-art models successfully modify the requested attributes, they simultaneously modify other important characteristics of the image, such as a person's identity. In this paper, we focus on solving this problem by introducing PluGeN4Faces, a plugin to StyleGAN, which explicitly disentangles face attributes from a person's identity. Our key idea is to perform training on images retrieved from movie frames, where a given person appears in various poses and with different attributes. By applying a type of contrastive loss, we encourage the model to group images of the same person in similar regions of latent space. Our experiments demonstrate that the modifications of face attributes performed by PluGeN4Faces are significantly less invasive on the remaining characteristics of the image than in the existing state-of-the-art models.

ChiENN: Embracing Molecular Chirality with Graph Neural Networks

Graph Neural Networks (GNNs) play a fundamental role in many deep learning problems, in particular in cheminformatics. However, typical GNNs cannot capture the concept of chirality, which means they do not distinguish between the 3D graph of a chemical compound and its mirror image (enantiomer). The ability to distinguish between enantiomers is important especially in drug discovery because enantiomers can have very distinct biochemical properties. In this paper, we propose a theoretically justified message-passing scheme, which makes GNNs sensitive to the order of node neighbors. We apply that general concept in the context of molecular chirality to construct Chiral Edge Neural Network (ChiENN) layer which can be appended to any GNN model to enable chirality-awareness. Our experiments show that adding ChiENN layers to a GNN outperforms current state-of-the-art methods in chiral-sensitive molecular property prediction tasks.

Augmentation-aware Self-supervised Learning with Guided Projector

Self-supervised learning (SSL) is a powerful technique for learning robust representations from unlabeled data. By learning to remain invariant to applied data augmentations, methods such as SimCLR and MoCo are able to reach quality on par with supervised approaches. However, this invariance may be harmful to solving some downstream tasks which 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. In order for the projector to take advantage of this auxiliary guidance when solving the SSL task, the feature extractor learns to preserve the augmentation information in its representations. Our approach, coined Conditional Augmentation-aware Selfsupervised 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.