Antônio H. Ribeiro

Ziqi Zhang, Eunyeong Jin, Miguel Vasco et al.

Predicting human olfactory perception from molecular structure has seen remarkable progress, yet these approaches require explicit chemical structure at inference, which is not available in practical sensing settings. We address this gap by exploring direct electron ionization mass spectrometry (EI-MS), a sensing technique that acquires chemically informative fragmentation fingerprints in seconds, as an alternative input modality for olfactory prediction. We contribute Spectrum-to-Chemical Embedding alignmeNT (SCENT), a multi-modal contrastive learning framework that aligns EI-MS representations with pretrained chemical structure embeddings, while requiring only mass spectra at inference. On the multi-label odor descriptor prediction task, SCENT significantly outperforms MS-only baselines and achieves performance comparable to structure-based models, despite requiring no explicit molecular structure at test time. The learned representations also better approximate continuous human perceptual ratings and generalize to real-world lab-measured spectra, suggesting that cross-modal alignment is an effective strategy for grounding analytical spectra in chemical semantics.

David Vävinggren, Francis Bach, André M. H. Teixeira et al.

While principal component analysis (PCA) is a fundamental tool for dimensionality reduction, its dense representations make it ill-suited for high-dimensional data. Existing methods address this by promoting sparsity through explicit $\ell_1$-penalties, but these are not obvious to tune due to the unsupervised nature of the task. In contrast, we propose Adversarial PCA (AdvPCA), which leverages robust optimization to achieve sparsity by optimizing the reconstruction objective against bounded, worst-case latent space perturbations. We show that this formulation admits a closed-form reduction, leading to a practical iterative algorithm that alternates between adversarial linear regression-style updates for the sparse encoder and orthogonal updates for the decoder. By theoretically characterizing the solution, we derive a data-adaptive parameterization that allows the algorithm to perform effectively out of the box. We validate these claims through numerical experiments on synthetic and real-world genomics data.

Bror Hultberg, Dave Zachariah, Antônio H. Ribeiro

Prediction sets provide a means of quantifying the uncertainty in predictive tasks. Using held out calibration data, conformal prediction and risk control can produce prediction sets that exhibit statistically valid error control in a computationally efficient manner. However, in the standard formulations, the error is only controlled on average over many possible calibration datasets of fixed size. In this paper, we extend the control to remain valid with high probability over a cumulatively growing calibration dataset at any time point. We derive such guarantees using quantile-based arguments and illustrate the applicability of the proposed framework to settings involving distribution shift. We further establish a matching lower bound and show that our guarantees are asymptotically tight. Finally, we demonstrate the practical performance of our methods through both simulations and real-world numerical examples.

Farzaneh Taleb, Miguel Vasco, Antônio H. Ribeiro et al.

The human brain encodes stimuli from the environment into representations that form a sensory perception of the world. Despite recent advances in understanding visual and auditory perception, olfactory perception remains an under-explored topic in the machine learning community due to the lack of large-scale datasets annotated with labels of human olfactory perception. In this work, we ask the question of whether pre-trained transformer models of chemical structures encode representations that are aligned with human olfactory perception, i.e., can transformers smell like humans? We demonstrate that representations encoded from transformers pre-trained on general chemical structures are highly aligned with human olfactory perception. We use multiple datasets and different types of perceptual representations to show that the representations encoded by transformer models are able to predict: (i) labels associated with odorants provided by experts; (ii) continuous ratings provided by human participants with respect to pre-defined descriptors; and (iii) similarity ratings between odorants provided by human participants. Finally, we evaluate the extent to which this alignment is associated with physicochemical features of odorants known to be relevant for olfactory decoding.

Nona Rajabi, Antônio H. Ribeiro, Miguel Vasco et al.

Decoding visual images from brain activity has significant potential for advancing brain-computer interaction and enhancing the understanding of human perception. Recent approaches align the representation spaces of images and brain activity to enable visual decoding. In this paper, we introduce the use of human-aligned image encoders to map brain signals to images. We hypothesize that these models more effectively capture perceptual attributes associated with the rapid visual stimuli presentations commonly used in visual brain data recording experiments. Our empirical results support this hypothesis, demonstrating that this simple modification improves image retrieval accuracy by up to 21% compared to state-of-the-art methods. Comprehensive experiments confirm consistent performance improvements across diverse EEG architectures, image encoders, alignment methods, participants, and brain imaging modalities

Ahcène Boubekki, Konstantinos Patlatzoglou, Joseph Barker et al.

Deep learning has significantly advanced electrocardiogram (ECG) analysis, enabling automatic annotation, disease screening, and prognosis beyond traditional clinical capabilities. However, understanding these models remains a challenge, limiting interpretation and gaining knowledge from these developments. In this work, we propose a novel interpretability method for convolutional neural networks applied to ECG analysis. Our approach extracts time-localized clusters from the model's internal representations, segmenting the ECG according to the learned characteristics while quantifying the uncertainty of these representations. This allows us to visualize how different waveform regions contribute to the model's predictions and assess the certainty of its decisions. By providing a structured and interpretable view of deep learning models for ECG, our method enhances trust in AI-driven diagnostics and facilitates the discovery of clinically relevant electrophysiological patterns.