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Fragment-based shape signature techniques have proven to be powerful tools for computer-aided drug design. They allow scientists to search for target molecules with some similarity to a known active compound. They do not require reference…

Artificial Intelligence · Computer Science 2022-01-05 Thierry Petit , Randy J. Zauhar

DNA storage technology offers new possibilities for addressing massive data storage due to its high storage density, long-term preservation, low maintenance cost, and compact size. To improve the reliability of stored information, base…

Machine Learning · Computer Science 2024-09-24 Bowen Liu , Jiankun Li

Constructing good test cases is difficult and time-consuming, especially if the system under test is still under development and its exact behavior is not yet fixed. We propose a new approach to compute test strategies for reactive systems…

Software Engineering · Computer Science 2018-09-11 Roderick Bloem , Goerschwin Fey , Fabian Greif , Robert Koenighofer , Ingo Pill , Heinz Riener , Franz Roeck

We construct a complexity-based morphospace to study systems-level properties of conscious & intelligent systems. The axes of this space label 3 complexity types: autonomous, cognitive & social. Given recent proposals to synthesize…

Neurons and Cognition · Quantitative Biology 2018-11-27 Xerxes D. Arsiwalla , Ricard Sole , Clement Moulin-Frier , Ivan Herreros , Marti Sanchez-Fibla , Paul Verschure

Four chapters of the synthesis represent four major areas of my research interests: 1) data analysis in molecular biology, 2) mathematical modeling of biological networks, 3) genome evolution, and 4) cancer systems biology. The first…

Quantitative Methods · Quantitative Biology 2014-04-08 Andrei Zinovyev

In this work, we study diversity-aware clustering problems where the data points are associated with multiple attributes resulting in intersecting groups. A clustering solution needs to ensure that the number of chosen cluster centers from…

Data Structures and Algorithms · Computer Science 2025-05-21 Suhas Thejaswi , Ameet Gadekar , Bruno Ordozgoiti , Aristides Gionis

The concept of information has emerged as a language in its own right, bridging several disciplines that analyze natural phenomena and man-made systems. Integrated information has been introduced as a metric to quantify the amount of…

Neurons and Cognition · Quantitative Biology 2019-06-10 Alberto Hernández-Espinosa , Héctor Zenil , Narsis A. Kiani , Jesper Tegnér

We derive and analyze a generic, recursive algorithm for estimating all splits in a finite cluster tree as well as the corresponding clusters. We further investigate statistical properties of this generic clustering algorithm when it…

Machine Learning · Statistics 2021-11-02 Ingo Steinwart , Bharath K. Sriperumbudur , Philipp Thomann

In the rapidly evolving field of quantum computing, quantifying circuit complexity remains a critical challenge. This paper introduces Character Complexity, a novel measure that bridges Group-theoretic concepts with practical quantum…

Quantum Physics · Physics 2024-09-19 Daksh Shami

In this paper we examine the concept of complexity as it applies to generative and evolutionary art and design. Complexity has many different, discipline specific definitions, such as complexity in physical systems (entropy), algorithmic…

Neural and Evolutionary Computing · Computer Science 2022-01-06 Jon McCormack , Camilo Cruz Gambardella

In order to make a case for or against a trend in the evolution of complexity in biological evolution, complexity needs to be both rigorously defined and measurable. A recent information-theoretic (but intuitively evident) definition…

Biological Physics · Physics 2016-09-08 Christoph Adami , Charles Ofria , Travis C. Collier

Changepoint detection is commonly formulated by minimizing the sum of in-sample losses to quantify the model's overall fit. However, for flexible modeling procedures -- especially those involving high-dimensional parameter spaces or…

Methodology · Statistics 2026-05-05 Chengde Qian , Guanghui Wang , Zhaojun Wang , Changliang Zou

Validation is a key challenge in the search for safe autonomy. Simulations are often either too simple to provide robust validation, or too complex to tractably compute. Therefore, approximate validation methods are needed to tractably find…

Robotics · Computer Science 2020-04-10 Mark Koren , Anthony Corso , Mykel J. Kochenderfer

Science and technology have a growing need for effective mechanisms that ensure reliable, controlled performance from black-box machine learning algorithms. These performance guarantees should ideally hold conditionally on the input-that is…

Machine Learning · Computer Science 2025-03-28 Vincent Blot , Anastasios N Angelopoulos , Michael I Jordan , Nicolas J-B Brunel

This work addresses challenges in evaluating adaptive artificial intelligence (AI) models for medical devices, where iterative updates to both models and evaluation datasets complicate performance assessment. We introduce a novel approach…

Artificial Intelligence · Computer Science 2026-04-07 Alexis Burgon , Berkman Sahiner , Nicholas A Petrick , Gene Pennello , Ravi K Samala

In this paper we examine the concept of complexity as it applies to generative art and design. Complexity has many different, discipline specific definitions, such as complexity in physical systems (entropy), algorithmic measures of…

Neural and Evolutionary Computing · Computer Science 2021-02-05 Jon McCormack , Camilo Cruz Gambardella , Andy Lomas

Answer Set Programming (ASP) is a problem modeling and solving framework for several problems in KR with growing industrial applications. Also for studies of computational complexity and deeper insights into the hardness and its sources,…

Logic in Computer Science · Computer Science 2023-01-19 Markus Hecher

Often a screening or selection experiment targets a cell or tissue, which presents many possible molecular targets and identifies a correspondingly large number of ligands. We describe a statistical method to extract an estimate of the…

Quantitative Methods · Quantitative Biology 2013-06-04 Stephen Montgomery-Smith , Francis J. Schmidt

The clusters of a distribution are often defined by the connected components of a density level set. However, this definition depends on the user-specified level. We address this issue by proposing a simple, generic algorithm, which uses an…

Methodology · Statistics 2015-10-29 Ingo Steinwart

The kinetic folding of RNA sequences into secondary structures is modeled as a complex adaptive system, the components of which are possible RNA structural rearrangements (SRs) and their associated bases and base pairs. RNA bases and base…

Biomolecules · Quantitative Biology 2007-05-23 Wilfred Ndifon