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Large Language Models demonstrate substantial promise for advancing scientific discovery, yet their deployment in disciplines demanding factual precision and specialized domain constraints presents significant challenges. Within molecular…

Machine Learning · Computer Science 2026-02-23 Malikussaid , Hilal Hudan Nuha , Isman Kurniawan

Absolute quantification of biological samples entails determining expression levels in precise numerical copies, offering enhanced accuracy and superior performance for rare templates. However, existing methodologies suffer from significant…

Quantitative Methods · Quantitative Biology 2023-09-06 Yuanyuan Wei , Sai Mu Dalike Abaxi , Nawaz Mehmood , Luoquan Li , Fuyang Qu , Guangyao Cheng , Dehua Hu , Yi-Ping Ho , Scott Wu Yuan , Ho-Pui Ho

Parameterized systems play a crucial role in the computer field, and their security is of great significance. Formal verification of parameterized protocols is especially challenging due to its "parameterized" feature, which brings…

Logic in Computer Science · Computer Science 2025-03-25 Jiaqi Xiu , Yongjian Li

Procedural knowledge describes how to accomplish tasks and mitigate problems. Such knowledge is commonly held by domain experts, e.g. operators in manufacturing who adjust parameters to achieve quality targets. To the best of our knowledge,…

Artificial Intelligence · Computer Science 2023-08-17 Richard Nordsieck , André Schweizer , Michael Heider , Jörg Hähner

The design of Systems on Chips (SoCs) is becoming more and more complex due to technological advancements. Missed bugs can cause drastic failures in safety-critical environments leading to the endangerment of lives. To overcome these…

Hardware Architecture · Computer Science 2024-10-25 Bryan Olmos , Daniel Gerl , Aman Kumar , Djones Lettnin

Smart contracts are programs running on top of blockchain platforms. They interact with each other through well-defined interfaces to perform financial transactions in a distributed system with no trusted third parties. But these interfaces…

Cryptography and Security · Computer Science 2019-02-19 Yu Feng , Emina Torlak , Rastislav Bodik

In this paper a novel computational technique for finite discrete approximation of continuous dynamical systems suitable for a significant class of biochemical dynamical systems is introduced. The method is parameterized in order to affect…

Systems and Control · Computer Science 2011-08-01 Lubos Brim , Jana Fabrikova , Sven Drazan , David Safranek

A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high…

Machine Learning · Computer Science 2024-10-10 Tianze Zheng , Ailun Wang , Xu Han , Yu Xia , Xingyuan Xu , Jiawei Zhan , Yu Liu , Yang Chen , Zhi Wang , Xiaojie Wu , Sheng Gong , Wen Yan

The disconnect between AI-generated molecules with desirable properties and their synthetic feasibility remains a critical bottleneck in computational discovery of drugs and materials. While generative AI has accelerated the proposal of…

Chemical Physics · Physics 2025-11-25 Shuan Chen , Gunwook Nam , Alan Aspuru-Guzik , Yousung Jung

Software is a great enabler for a number of projects that otherwise would be impossible to perform. Such projects include Space Exploration, Weather Modeling, Genome Projects, and many others. It is critical that software aiding these…

Software Engineering · Computer Science 2023-02-10 Aedin Pereira , Julia Ding , Zaina Ali , Rodion Podorozhny

As robots proliferate in manufacturing, Design for Robotic Assembly (DfRA), which is designing products for efficient automated assembly, is increasingly important. Traditional approaches to DfRA rely on manual planning, which is…

Robotics · Computer Science 2025-09-23 Nishka Khendry , Christos Margadji , Sebastian W. Pattinson

Abstract: In our paper the new algorithm enhanced multi gradient Dilution Preparation (EMDP) is discussed. This new algorithm is reported with a lab on chip or digital Microfluidic biochip to operate multiple operation on a tiny chip. We…

Emerging Technologies · Computer Science 2021-10-04 Meenakshi Sanyal , Somenath Chakraborty

Fully Programmable Valve Array (FPVA) has emerged as a new architecture for the next-generation flow-based microfluidic biochips. This 2D-array consists of regularly-arranged valves, which can be dynamically configured by users to realize…

Emerging Technologies · Computer Science 2017-05-16 Chunfeng Liu , Bing Li , Bhargab B. Bhattacharya , Krishnendu Chakrabarty , Tsung-Yi Ho , Ulf Schlichtmann

Among these, D-peptides are resistant to proteolysis, exhibit greater in vivo stability, and are easier to synthesize. Despite advances in deep learning for peptide discovery, the scarcity of natural D-protein data limits the transfer of…

Computational Engineering, Finance, and Science · Computer Science 2026-05-04 Fang Wu , Shuting Jin , Xiangru Tang , Junlin Xu , Mark Gerstein , James Zou

Autonomous synthesis and characterization of inorganic materials requires the automatic and accurate analysis of X-ray diffraction spectra. For this task, we designed a probabilistic deep learning algorithm to identify complex multi-phase…

Materials Science · Physics 2021-05-27 Nathan J. Szymanski , Christopher J. Bartel , Yan Zeng , Qingsong Tu , Gerbrand Ceder

New products must be formulated rapidly to succeed in the global formulated product market; however, key product indicators (KPIs) can be complex, poorly understood functions of the chemical composition and processing history. Consequently,…

Machine Learning · Computer Science 2024-05-09 Alexander W. Rogers , Amanda Lane , Cesar Mendoza , Simon Watson , Adam Kowalski , Philip Martin , Dongda Zhang

We offer a theoretical design of new systems that show promise for digital biochemical computing, including realizations of error correction by utilizing redundancy, as well as signal rectification. The approach includes information…

Soft Condensed Matter · Physics 2010-10-12 L. Fedichkin , E. Katz , V. Privman

Discovering novel materials with desired properties is essential for driving innovation. Industry 4.0 and smart manufacturing have promised transformative advances in this area through real-time data integration and automated production…

Machine Learning · Computer Science 2025-04-08 Avijit Saha Asru , Hamed Khosravi , Imtiaz Ahmed , Abdullahil Azeem

Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…

Data-flow testing (DFT) aims to detect potential data interaction anomalies by focusing on the points at which variables receive values and the points at which these values are used. Such test objectives are referred as \emph{def-use…

Software Engineering · Computer Science 2019-04-02 Ting Su , Chengyu Zhang , Yichen Yan , Lingling Fan , Geguang Pu , Yang Liu , Zhoulai Fu , Zhendong Su