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MassSpecGym: A benchmark for the discovery and identification of molecules Roman Bushuiev

Neural Information Processing Systems

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.





Learning Conditional Averages

Bressan, Marco, Brukhim, Nataly, Cesa-Bianchi, Nicolo, Esposito, Emmanuel, Mansour, Yishay, Moran, Shay, Thiessen, Maximilian

arXiv.org Machine Learning

We introduce the problem of learning conditional averages in the PAC framework. The learner receives a sample labeled by an unknown target concept from a known concept class, as in standard PAC learning. However, instead of learning the target concept itself, the goal is to predict, for each instance, the average label over its neighborhood -- an arbitrary subset of points that contains the instance. In the degenerate case where all neighborhoods are singletons, the problem reduces exactly to classic PAC learning. More generally, it extends PAC learning to a setting that captures learning tasks arising in several domains, including explainability, fairness, and recommendation systems. Our main contribution is a complete characterization of when conditional averages are learnable, together with sample complexity bounds that are tight up to logarithmic factors. The characterization hinges on the joint finiteness of two novel combinatorial parameters, which depend on both the concept class and the neighborhood system, and are closely related to the independence number of the associated neighborhood graph.


Overview of the 22nd International Conference on Informatics in Control, Automation and Robotics

Interactive AI Magazine

ICINCO 2025 (22nd International Conference on Informatics in Control, Automation and Robotics) received 158 paper submissions from 42 countries. To evaluate each submission, a double-blind paper review was performed by the Program Committee. After a stringent selection process, 43 papers were published and presented as full papers, i.e. completed work (12 pages/25' oral presentation), 86 papers were accepted as short papers (51 as oral presentation). The organizing committee included the ICINCO Conference Chair: Dimitar Filev, Ford Research, United States, and the ICINCO 2025 Program Chairs: Giuseppina Carla Gini, Politecnico di Milano, Italy, and Radu-Emil Precup, Politehnica University of Timisoara, Romania. At the closing session, the conference acknowledged a few papers that were considered excellent in their class, presenting a "Best Paper Award", "Best Student Paper Award", "Best Poster Award", and "Best Industrial Paper Award" for the conference.