Kalina Jasinska-Kobus

Frederic Grabowski, Jacek Szczerbiński, Maciej Jaśkowski et al.

Molecular property models increasingly support high-stakes drug-discovery decisions, but their outputs are often difficult to audit: classical predictors return scores without rationale, while language models can produce fluent explanations weakly grounded in the input molecule. We introduce Bolek, a compact multimodal language model that grounds natural-language reasoning in molecular structure by injecting a Morgan fingerprint embedding into an instruction-tuned text decoder. Bolek is fine-tuned on molecular alignment tasks, including molecule description, RDKit descriptor prediction, and substructure detection, and on downstream reasoning over 15 TDC binary classification tasks using synthetic chains-of-thought anchored in concrete molecular features. Across these tasks, Bolek outperforms its Qwen3-4B-Instruct base on all endpoints in yes/no mode and on 13 of 15 in chain-of-thought mode, raising mean ROC/PR AUC from 0.55 to 0.76. It also outperforms TxGemma-9B-Chat on 13 of 15 binary classification tasks despite being less than half its size. Bolek's explanations are more grounded than those of the baseline LLMs: it cites numerical descriptors 10-100x more often per chain-of-thought, and the cited values agree strongly with RDKit for key descriptors such as TPSA, MolLogP, and MolWt (Spearman rho = 0.87-0.91). Generalisation extends beyond the training panel: on 15 unseen TDC classification endpoints, Bolek matches TxGemma on five, and it produces non-trivial rank correlations on three held-out regression endpoints despite never seeing downstream regression during training. These results suggest that targeted modality injection and reasoning supervision tied to verifiable molecular features can yield compact, auditable molecular reasoning models.

Alicja Rączkowska, Aleksandra Osowska-Kurczab, Jacek Szczerbiński et al.

Label noise remains a challenge for training robust classification models. Most methods for mitigating label noise have been benchmarked using primarily datasets with synthetic noise. While the need for datasets with realistic noise distribution has partially been addressed by web-scraped benchmarks such as WebVision and Clothing1M, those benchmarks are restricted to the computer vision domain. With the growing importance of Transformer-based models, it is crucial to establish text classification benchmarks for learning with noisy labels. In this paper, we present AlleNoise, a new curated text classification benchmark dataset with real-world instance-dependent label noise, containing over 500,000 examples across approximately 5,600 classes, complemented with a meaningful, hierarchical taxonomy of categories. The noise distribution comes from actual users of a major e-commerce marketplace, so it realistically reflects the semantics of human mistakes. In addition to the noisy labels, we provide human-verified clean labels, which help to get a deeper insight into the noise distribution, unlike web-scraped datasets typically used in the field. We demonstrate that a representative selection of established methods for learning with noisy labels is inadequate to handle such real-world noise. In addition, we show evidence that these algorithms do not alleviate excessive memorization. As such, with AlleNoise, we set the bar high for the development of label noise methods that can handle real-world label noise in text classification tasks. The code and dataset are available for download at https://github.com/allegro/AlleNoise.

Marek Wydmuch, Kalina Jasinska-Kobus, Rohit Babbar et al.

Extreme multi-label classification (XMLC) refers to the task of tagging instances with small subsets of relevant labels coming from an extremely large set of all possible labels. Recently, XMLC has been widely applied to diverse web applications such as automatic content labeling, online advertising, or recommendation systems. In such environments, label distribution is often highly imbalanced, consisting mostly of very rare tail labels, and relevant labels can be missing. As a remedy to these problems, the propensity model has been introduced and applied within several XMLC algorithms. In this work, we focus on the problem of optimal predictions under this model for probabilistic label trees, a popular approach for XMLC problems. We introduce an inference procedure, based on the $A^*$-search algorithm, that efficiently finds the optimal solution, assuming that all probabilities and propensities are known. We demonstrate the attractiveness of this approach in a wide empirical study on popular XMLC benchmark datasets.

Kalina Jasinska-Kobus, Marek Wydmuch, Krzysztof Dembczynski et al.

Extreme multi-label classification (XMLC) is a learning task of tagging instances with a small subset of relevant labels chosen from an extremely large pool of possible labels. Problems of this scale can be efficiently handled by organizing labels as a tree, like in hierarchical softmax used for multi-class problems. In this paper, we thoroughly investigate probabilistic label trees (PLTs) which can be treated as a generalization of hierarchical softmax for multi-label problems. We first introduce the PLT model and discuss training and inference procedures and their computational costs. Next, we prove the consistency of PLTs for a wide spectrum of performance metrics. To this end, we upperbound their regret by a function of surrogate-loss regrets of node classifiers. Furthermore, we consider a problem of training PLTs in a fully online setting, without any prior knowledge of training instances, their features, or labels. In this case, both node classifiers and the tree structure are trained online. We prove a specific equivalence between the fully online algorithm and an algorithm with a tree structure given in advance. Finally, we discuss several implementations of PLTs and introduce a new one, napkinXC, which we empirically evaluate and compare with state-of-the-art algorithms.

Kalina Jasinska-Kobus, Marek Wydmuch, Devanathan Thiruvenkatachari et al.

We introduce online probabilistic label trees (OPLTs), an algorithm that trains a label tree classifier in a fully online manner without any prior knowledge about the number of training instances, their features and labels. OPLTs are characterized by low time and space complexity as well as strong theoretical guarantees. They can be used for online multi-label and multi-class classification, including the very challenging scenarios of one- or few-shot learning. We demonstrate the attractiveness of OPLTs in a wide empirical study on several instances of the tasks mentioned above.