Lukasz Sztukiewicz

Ignacy Stępka, Lukasz Sztukiewicz, Michał Wiliński et al.

While machine learning fairness has made significant progress in recent years, most existing solutions focus on tabular data and are poorly suited for vision-based classification tasks, which rely heavily on deep learning. To bridge this gap, we introduce DetoxAI, an open-source Python library for improving fairness in deep learning vision classifiers through post-hoc debiasing. DetoxAI implements state-of-the-art debiasing algorithms, fairness metrics, and visualization tools. It supports debiasing via interventions in internal representations and includes attribution-based visualization tools and quantitative algorithmic fairness metrics to show how bias is mitigated. This paper presents the motivation, design, and use cases of DetoxAI, demonstrating its tangible value to engineers and researchers.

Michal Sadowski, Tadija Radusinović, Maria Wyrzykowska et al.

Retrosynthesis is one of the domains transformed by the rise of generative models, and it is one where the problem of nonsensical or erroneous outputs (hallucinations) is particularly insidious: reliable assessment of synthetic plans is time-consuming, with automatic methods lacking. In this work, we present RetroTrim, a retrosynthesis system that successfully avoids nonsensical plans on a set of challenging drug-like targets. Compared to common baselines in the field, our system is not only the sole method that succeeds in filtering out hallucinated reactions, but it also results in the highest number of high-quality paths overall. The key insight behind RetroTrim is the combination of diverse reaction scoring strategies, based on machine learning models and existing chemical databases. We show that our scoring strategies capture different classes of hallucinations by analyzing them on a dataset of labeled retrosynthetic intermediates. This approach formed the basis of our winning solution to the Standard Industries \$1 million Retrosynthesis Challenge. To measure the performance of retrosynthesis systems, we propose a novel evaluation protocol for reactions and synthetic paths based on a structured review by expert chemists. Using this protocol, we compare systems on a set of 32 novel targets, curated to reflect recent trends in drug structures. While the insights behind our methodology are broadly applicable to retrosynthesis, our focus is on targets in the drug-like domain. By releasing our benchmark targets and the details of our evaluation protocol, we hope to inspire further research into reliable retrosynthesis.

Lukasz Sztukiewicz, Ignacy Stępka, Michał Wiliński et al.

The widespread adoption of machine learning systems has raised critical concerns about fairness and bias, making mitigating harmful biases essential for AI development. In this paper, we investigate the relationship between debiasing and removing artifacts in neural networks for computer vision tasks. First, we introduce a set of novel XAI-based metrics that analyze saliency maps to assess shifts in a model's decision-making process. Then, we demonstrate that successful debiasing methods systematically redirect model focus away from protected attributes. Finally, we show that techniques originally developed for artifact removal can be effectively repurposed for improving fairness. These findings provide evidence for the existence of a bidirectional connection between ensuring fairness and removing artifacts corresponding to protected attributes.