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Machine learning potentials (MLPs) have advanced rapidly and show great promise to transform molecular dynamics (MD) simulations. However, most existing software tools are tied to specific MLP architectures, lack integration with standard…

Computational Physics · Physics 2025-06-05 Paul Fuchs , Weilong Chen , Stephan Thaler , Julija Zavadlav

Considering the significance of proteins, computational protein science has always been a critical scientific field, dedicated to revealing knowledge and developing applications within the protein sequence-structure-function paradigm. In…

Computational Engineering, Finance, and Science · Computer Science 2025-01-28 Wenqi Fan , Yi Zhou , Shijie Wang , Yuyao Yan , Hui Liu , Qian Zhao , Le Song , Qing Li

Processor chip design technology serves as a key frontier driving breakthroughs in computer science and related fields. With the rapid advancement of information technology, conventional design paradigms face three major challenges: the…

As machine learning continues to gain momentum in the neuroscience community, we witness the emergence of novel applications such as diagnostics, characterization, and treatment outcome prediction for psychiatric and neurological disorders,…

Computer Vision and Pattern Recognition · Computer Science 2018-04-27 Maxim Sharaev , Alexander Andreev , Alexey Artemov , Alexander Bernstein , Evgeny Burnaev , Ekaterina Kondratyeva , Svetlana Sushchinskaya , Renat Akzhigitov

Automating data extraction from clinical documents offers significant potential to improve efficiency in healthcare settings, yet deploying Natural Language Processing (NLP) solutions presents practical challenges. Drawing upon our…

Computation and Language · Computer Science 2025-08-18 Lovedeep Gondara , Gregory Arbour , Raymond Ng , Jonathan Simkin , Shebnum Devji

High-performance scientific simulations, important for comprehension of complex systems, encounter computational challenges especially when exploring extensive parameter spaces. There has been an increasing interest in developing deep…

Machine Learning · Computer Science 2024-07-15 Pradeep Bajracharya , Javier Quetzalcóatl Toledo-Marín , Geoffrey Fox , Shantenu Jha , Linwei Wang

Neuro-Symbolic AI (NeSy) holds promise to ensure the safe deployment of AI systems, as interpretable symbolic techniques provide formal behaviour guarantees. The challenge is how to effectively integrate neural and symbolic computation, to…

Artificial Intelligence · Computer Science 2024-02-06 Daniel Cunnington , Mark Law , Jorge Lobo , Alessandra Russo

The deep learning language of choice these days is Python; measured by factors such as available libraries and technical support, it is hard to beat. At the same time, software written in lower-level programming languages like C++ retain…

Computation and Language · Computer Science 2024-08-23 Thamme Gowda , Roman Grundkiewicz , Elijah Rippeth , Matt Post , Marcin Junczys-Dowmunt

The increasing rise in machine learning and deep learning applications is requiring ever more computational resources to successfully meet the growing demands of an always-connected, automated world. Neuromorphic technologies based on…

Neural and Evolutionary Computing · Computer Science 2020-07-14 Philippe Reiter , Geet Rose Jose , Spyridon Bizmpikis , Ionela-Ancuţa Cîrjilă

Effective Human-Robot Interaction (HRI) is crucial for future service robots in aging societies. Existing solutions are biased toward only well-trained objects, creating a gap when dealing with new objects. Currently, HRI systems using…

Robotics · Computer Science 2025-03-13 Yuzhi Lai , Shenghai Yuan , Youssef Nassar , Mingyu Fan , Thomas Weber , Matthias Rätsch

There has been much progress in data-driven artificial intelligence technology for medical image analysis in the last decades. However, it still remains challenging due to its distinctive complexity of acquiring and annotating image data,…

Computer Vision and Pattern Recognition · Computer Science 2021-06-30 Chao Gou , Tianyu Shen , Wenbo Zheng , Huadan Xue , Hui Yu , Qiang Ji , Zhengyu Jin , Fei-Yue Wang

DRAM is a critical component of modern computing systems. Recent works propose numerous techniques (that we call DRAM techniques) to enhance DRAM-based computing systems' throughput, reliability, and computing capabilities (e.g., in-DRAM…

Hardware Architecture · Computer Science 2025-06-24 Oğuzhan Canpolat , Ataberk Olgun , David Novo , Oğuz Ergin , Onur Mutlu

Recently a new formulation of quantum mechanics has been suggested which describes systems by means of ensembles of classical particles provided with a sign. This novel approach mainly consists of two steps: the computation of the Wigner…

Computational Engineering, Finance, and Science · Computer Science 2018-02-14 Jean Michel Sellier

Advances in semiconductor manufacturing processes and large scale integration keep pushing demanding applications further away from centralized processing, and closer to the edges of the network (i.e. Edge Computing). It has become possible…

Computer Vision and Pattern Recognition · Computer Science 2017-11-29 Ibrahim Abdelkader , Yasser El-Sonbaty , Mohamed El-Habrouk

CurvPy is an open-source Python library for automated curve fitting and regression analysis, aiming to make advanced statistical and machine learning techniques more accessible. This paper explores the mathematical foundations and…

Databases · Computer Science 2024-07-09 Sidharth S S

We explore the application of concepts developed in High Energy Physics (HEP) for advanced medical data analysis. Our study case is a problem with high social impact: clinically-feasible Magnetic Resonance Fingerprinting (MRF). MRF is a…

Technological advances in artificial intelligence (AI) have enabled the development of large vision language models (LVLMs) that are trained on millions of paired image and text samples. Subsequent research efforts have demonstrated great…

Computation and Language · Computer Science 2024-11-28 Kalina P. Slavkova , Melanie Traughber , Oliver Chen , Robert Bakos , Shayna Goldstein , Dan Harms , Bradley J. Erickson , Khan M. Siddiqui

Near-memory Computing (NMC) promises improved performance for the applications that can exploit the features of emerging memory technologies such as 3D-stacked memory. However, it is not trivial to find such applications and specialized…

Performance · Computer Science 2019-06-26 Stefano Corda , Gagandeep Singh , Ahsan Javed Awan , Roel Jordans , Henk Corporaal

A significant and rising proportion of the global population suffer from non-communicable diseases, such as neurological disorders. Neurorehabilitation aims to restore function and independence of neurological patients through providing…

Magnetic resonance spectroscopy (MRS) is an important clinical imaging method for diagnosis of diseases. MRS spectrum is used to observe the signal intensity of metabolites or further infer their concentrations. Although the magnetic…