Daria Frolova

Anton Vasiliuk, Daria Frolova, Mikhail Belyaev et al.

Detecting out-of-distribution (OOD) samples for trusted medical image segmentation remains a significant challenge. The critical issue here is the lack of a strict definition of abnormal data, which often results in artificial problem settings without measurable clinical impact. In this paper, we redesign the OOD detection problem according to the specifics of volumetric medical imaging and related downstream tasks (e.g., segmentation). We propose using the downstream model's performance as a pseudometric between images to define abnormal samples. This approach enables us to weigh different samples based on their performance impact without an explicit ID/OOD distinction. We incorporate this weighting in a new metric called Expected Performance Drop (EPD). EPD is our core contribution to the new problem design, allowing us to rank methods based on their clinical impact. We demonstrate the effectiveness of EPD-based evaluation in 11 CT and MRI OOD detection challenges.

Anton Vasiliuk, Daria Frolova, Mikhail Belyaev et al.

When applying a Deep Learning model to medical images, it is crucial to estimate the model uncertainty. Voxel-wise uncertainty is a useful visual marker for human experts and could be used to improve the model's voxel-wise output, such as segmentation. Moreover, uncertainty provides a solid foundation for out-of-distribution (OOD) detection, improving the model performance on the image-wise level. However, one of the frequent tasks in medical imaging is the segmentation of distinct, local structures such as tumors or lesions. Here, the structure-wise uncertainty allows more precise operations than image-wise and more semantic-aware than voxel-wise. The way to produce uncertainty for individual structures remains poorly explored. We propose a framework to measure the structure-wise uncertainty and evaluate the impact of OOD data on the model performance. Thus, we identify the best UE method to improve the segmentation quality. The proposed framework is tested on three datasets with the tumor segmentation task: LIDC-IDRI, LiTS, and a private one with multiple brain metastases cases.

Daria Frolova, Anton Vasiliuk, Mikhail Belyaev et al.

Deep Learning (DL) models tend to perform poorly when the data comes from a distribution different from the training one. In critical applications such as medical imaging, out-of-distribution (OOD) detection helps to identify such data samples, increasing the model's reliability. Recent works have developed DL-based OOD detection that achieves promising results on 2D medical images. However, scaling most of these approaches on 3D images is computationally intractable. Furthermore, the current 3D solutions struggle to achieve acceptable results in detecting even synthetic OOD samples. Such limited performance might indicate that DL often inefficiently embeds large volumetric images. We argue that using the intensity histogram of the original CT or MRI scan as embedding is descriptive enough to run OOD detection. Therefore, we propose a histogram-based method that requires no DL and achieves almost perfect results in this domain. Our proposal is supported two-fold. We evaluate the performance on the publicly available datasets, where our method scores 1.0 AUROC in most setups. And we score second in the Medical Out-of-Distribution challenge without fine-tuning and exploiting task-specific knowledge. Carefully discussing the limitations, we conclude that our method solves the sample-level OOD detection on 3D medical images in the current setting.

Daria Frolova, Talgat Daulbaev, Egor Sevriugov et al.

Accurate prediction of protein-ligand binding poses is crucial for structure-based drug design, yet existing methods struggle to balance speed, accuracy, and physical plausibility. We introduce Matcha, a novel molecular docking pipeline that combines multi-stage flow matching with learned scoring and physical validity filtering. Our approach consists of three sequential stages applied consecutively to refine docking predictions, each implemented as a flow matching model operating on appropriate geometric spaces ($\mathbb{R}^3$, $\mathrm{SO}(3)$, and $\mathrm{SO}(2)$). We enhance the prediction quality through a dedicated scoring model and apply unsupervised physical validity filters to eliminate unrealistic poses. Compared to various approaches, Matcha demonstrates superior performance on Astex and PDBbind test sets in terms of docking success rate and physical plausibility. Moreover, our method works approximately 25 times faster than modern large-scale co-folding models. The model weights and inference code to reproduce our results are available at https://github.com/LigandPro/Matcha.