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Normgerechte Nachbildung analoger Terzfilter mit digitaler Technik – ein Auslaufmodell? [Vortrag]
(2024)
The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughput elucidation of molecular structures. However, decoding a molecular structure from its mass spectrum is exceptionally challenging, even when performed by human experts. As a result, the vast majority of acquired MS/MS spectra remain uninterpreted, thereby limiting our understanding of the underlying (bio)chemical processes. Despite decades of progress in machine learning applications for predicting molecular structures from MS/MS spectra, the development of new methods is severely hindered by the lack of standard datasets and evaluation protocols. To address this problem, we propose MassSpecGym -- the first comprehensive benchmark for the discovery and identification of molecules from MS/MS data. Our benchmark comprises the largest publicly available collection of high-quality labeled MS/MS spectra and defines three MS/MS annotation challenges: de novo molecular structure generation, molecule retrieval, and spectrum simulation. It includes new evaluation metrics and a generalization-demanding data split, therefore standardizing the MS/MS annotation tasks and rendering the problem accessible to the broad machine learning community. MassSpecGym is publicly available at this https URL [https://github.com/pluskal-lab/MassSpecGym].
This paper presents a novel method for enhancing the adaptability of Proportional-Integral-Derivative (PID) controllers in industrial systems using event-based dynamic game theory, which enables the PID controllers to self-learn, optimize, and fine-tune themselves. In contrast to conventional self-learning approaches, our proposed framework offers an event-driven control strategy and game-theoretic learning algorithms. The players collaborate with the PID controllers to dynamically adjust their gains in response to set point changes and disturbances. We provide a theoretical analysis showing sound convergence guarantees for the game given suitable stability ranges of the PID controlled loop. We further introduce an automatic boundary detection mechanism, which helps the players to find an optimal initialization of action spaces and significantly reduces the exploration time. The efficacy of this novel methodology is validated through its implementation in the temperature control loop of a printing press machine. Eventually, the outcomes of the proposed intelligent self-tuning PID controllers are highly promising, particularly in terms of reducing overshoot and settling time.
Examining the Impact of Optical Aberrations to Image Classification and Object Detection Models
(2025)
Deep neural networks (DNNs) have proven to be successful in various computer vision applications such that models even infer in safety-critical situations. Therefore, vision models have to behave in a robust way to disturbances such as noise or blur. While seminal benchmarks exist to evaluate model robustness to diverse corruptions, blur is often approximated in an overly simplistic way to model defocus, while ignoring the different blur kernel shapes that result from optical systems. To study model robustness against realistic optical blur effects, this paper proposes two datasets of blur corruptions, which we denote OpticsBench and LensCorruptions. OpticsBench examines primary aberrations such as coma, defocus, and astigmatism, i.e. aberrations that can be represented by varying a single parameter of Zernike polynomials. To go beyond the principled but synthetic setting of primary aberrations, LensCorruptions samples linear combinations in the vector space spanned by Zernike polynomials, corresponding to 100 real lenses. Evaluations for image classification and object detection on ImageNet and MSCOCO show that for a variety of different pre-trained models, the performance on OpticsBench and LensCorruptions varies significantly, indicating the need to consider realistic image corruptions to evaluate a model's robustness against blur.
Quantifying molecular similarity is a cornerstone of cheminformatics, underpinning applications from virtual screening to chemical space visualization. A wide range of molecular fingerprints and similarity metrics, most notably Tanimoto scores, are employed, but their effectiveness is highly context-dependent. In this study, we systematically evaluate several 2D fingerprint types, including circular, path-based, and distance-encoded variants, using both binary and count representations. We highlight the consequences of fingerprint choice, vector folding, and similarity metric selection, revealing critical issues such as fingerprint duplication, mass dependent score biases, and high bit collision rates. Sparse and count-based fingerprints consistently outperform fixed-size binary vectors in preserving structural distinctions. Furthermore, we introduce percentile-based normalization, propose inverse-document-frequency (IDF) weighting, and benchmark all methods against graph-based MCES similarities. Our results offer practical guidance for selecting molecular similarity measures, emphasizing the need for conscious, task-aware fingerprinting choices in large-scale chemical analyses.