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Drug-target binding affinity prediction is a fundamental task for drug discovery. It has been extensively explored in literature and promising results are reported. However, in this paper, we demonstrate that the results may be misleading…

机器学习 · 计算机科学 2025-04-15 Chenbin Zhang , Zhiqiang Hu , Chuchu Jiang , Wen Chen , Jie Xu , Shaoting Zhang

Distributed control algorithms are known to reduce overall computation time compared to centralized control algorithms. However, they can result in inconsistent solutions leading to the violation of safety-critical constraints. Inconsistent…

系统与控制 · 电气工程与系统科学 2024-11-26 Julius Beerwerth , Maximilian Kloock , Bassam Alrifaee

Machine learning theory has mostly focused on generalization to samples from the same distribution as the training data. Whereas a better understanding of generalization beyond the training distribution where the observed distribution…

机器学习 · 统计学 2019-05-29 Matias Vera , Pablo Piantanida , Leonardo Rey Vega

Sample coordination, where similar instances have similar samples, was proposed by statisticians four decades ago as a way to maximize overlap in repeated surveys. Coordinated sampling had been since used for summarizing massive data sets.…

数据库 · 计算机科学 2013-08-05 Edith Cohen , Haim Kaplan

We introduce new inference procedures for counterfactual and synthetic control methods for policy evaluation. We recast the causal inference problem as a counterfactual prediction and a structural breaks testing problem. This allows us to…

计量经济学 · 经济学 2022-01-26 Victor Chernozhukov , Kaspar Wüthrich , Yinchu Zhu

Understanding the structure of relationships between objects in a given database is one of the most important problems in the field of data mining. The structure can be defined for a set of single objects (clustering) or a set of groups of…

天体物理仪器与方法 · 物理学 2011-11-22 Hesam T. Dashti , Mary E. Kloc , Tiago Simas , Rita A. Ribeiro , Amir H. Assadi

What can one do with a given tunable quantum device? We provide complete symmetry criteria deciding whether some effective target interaction(s) can be simulated by a set of given interactions. Symmetries lead to a better understanding of…

量子物理 · 物理学 2015-10-14 Zoltán Zimborás , Robert Zeier , T. Schulte-Herbrueggen , Daniel Burgarth

Fitting models to data is an important part of the practice of science. Advances in machine learning have made it possible to fit more -- and more complex -- models, but have also exacerbated a problem: when multiple models fit the data…

统计方法学 · 统计学 2025-10-27 Alexandre René , André Longtin

Strategic coopetition in multi-stakeholder systems requires understanding how cooperation persists through time without binding contracts. This technical report extends computational foundations for strategic coopetition to sequential…

多智能体系统 · 计算机科学 2026-04-03 Vik Pant , Eric Yu

Formal coordination mechanisms are of growing importance as human-based service delivery becomes more globalized and informal mechanisms are no longer effective. Further it is becoming apparent that business environments, communication…

Computational devices combining two or more different parts, one controlling the operation of the other, for example, derive their power from the interaction, in addition to the capabilities of the parts. Non-classical computation has…

新兴技术 · 计算机科学 2012-10-03 Susan Stepney , Viv Kendon , Peter Hines , Angelika Sebald

We consider the problem of imitation learning under misspecification: settings where the learner is fundamentally unable to replicate expert behavior everywhere. This is often true in practice due to differences in observation space and…

机器学习 · 计算机科学 2025-04-03 Nicolas Espinosa-Dice , Sanjiban Choudhury , Wen Sun , Gokul Swamy

Conformal prediction is an uncertainty quantification method that constructs a prediction set for a previously unseen datum, ensuring the true label is included with a predetermined coverage probability. Adaptive conformal prediction has…

机器学习 · 计算机科学 2024-11-07 Erfan Hajihashemi , Yanning Shen

When used in complex engineered systems, such as communication networks, artificial intelligence (AI) models should be not only as accurate as possible, but also well calibrated. A well-calibrated AI model is one that can reliably quantify…

机器学习 · 计算机科学 2022-12-16 Kfir M. Cohen , Sangwoo Park , Osvaldo Simeone , Shlomo Shamai

We study the connection of two problems within the planning and verification community: Conformant planning and model-checking of hyperproperties. Conformant planning is the task of finding a sequential plan that achieves a given objective…

人工智能 · 计算机科学 2025-12-30 Raven Beutner , Bernd Finkbeiner

This paper addresses the problem of computing controllers that are correct by design for safety-critical systems and can provably satisfy (complex) functional requirements. We develop new methods for models of systems subject to both…

系统与控制 · 电气工程与系统科学 2022-10-18 Oliver Schön , Birgit van Huijgevoort , Sofie Haesaert , Sadegh Soudjani

Control code is a concept that is closely related to a frequently occurring practitioner's view on what is a program: code that is capable of controlling the behaviour of some machine. We present a logical approach to explain issues…

软件工程 · 计算机科学 2009-09-02 J. A. Bergstra , C. A. Middelburg

Reliable inference requires that artificial intelligence (AI) models provide trustworthy uncertainty estimates, not merely accurate predictions. Recent advances in Bayesian learning have made significant progress toward this goal, and…

机器学习 · 计算机科学 2026-05-12 Jiayi Huang

Conditioning is crucial in applied science when inference involving time series is involved. Belief calculus is an effective way of handling such inference in the presence of epistemic uncertainty -- unfortunately, different approaches to…

人工智能 · 计算机科学 2021-04-22 Fabio Cuzzolin

Relational properties arise in many settings: relating two versions of a program that use different data representations, noninterference properties for security, etc. The main ingredient of relational verification, relating aligned pairs…

计算机科学中的逻辑 · 计算机科学 2016-11-29 Anindya Banerjee , David A. Naumann , Mohammad Nikouei