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Machine learning (ML) approaches enable large-scale atomistic simulations with near-quantum-mechanical accuracy. With the growing availability of these methods there arises a need for careful validation, particularly for physically agnostic…

Chemical Physics · Physics 2023-06-06 Joe D. Morrow , John L. A. Gardner , Volker L. Deringer

Despite the fundamental progress in autonomous molecular and materials discovery, data scarcity throughout chemical compound space still severely hampers the use of modern ready-made machine learning models as they rely heavily on the…

Chemical Physics · Physics 2023-11-30 Dominik Lemm , Guido Falk von Rudorff , O. Anatole von Lilienfeld

In an era of escalating cyber threats, malware poses significant risks to individuals and organizations, potentially leading to data breaches, system failures, and substantial financial losses. This study addresses the urgent need for…

Cryptography and Security · Computer Science 2025-01-28 Marzieh Esnaashari , Nima Moradi

With fault-tolerant quantum computing on the horizon, there is growing interest in applying quantum computational methods to data-intensive scientific fields like remote sensing. Quantum machine learning (QML) has already demonstrated…

Quantum Physics · Physics 2026-02-24 Tomasz Rybotycki , Sebastian Dziura , Piotr Gawron

Quantum Machine Learning (QML) models are aimed at learning from data encoded in quantum states. Recently, it has been shown that models with little to no inductive biases (i.e., with no assumptions about the problem embedded in the model)…

Machine Learning (ML) has become a promising tool for improving the quality of atomistic simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a comparative assessment of ML models based on state-of-the-art…

Machine learning is among the most widely anticipated use cases for near-term quantum computers, however there remain significant theoretical and implementation challenges impeding its scale up. In particular, there is an emerging body of…

Quantum Physics · Physics 2023-09-20 Maxwell T. West , Martin Sevior , Muhammad Usman

Machine learning enables the extraction of useful information from large, diverse datasets. However, despite many successful applications, machine learning continues to suffer from performance and transparency issues. These challenges can…

Machine Learning · Computer Science 2025-07-08 V. C. Storey , J. Parsons , A. Castellanos , M. Tremblay , R. Lukyanenko , W. Maass , A. Castillo

Quantum kernel methods, i.e., kernel methods with quantum kernels, offer distinct advantages as a hybrid quantum-classical approach to quantum machine learning (QML), including applicability to Noisy Intermediate-Scale Quantum (NISQ)…

Quantum Physics · Physics 2022-11-29 Daniel T. Chang

Coronary heart disease (CHD) is a severe cardiac disease, and hence, its early diagnosis is essential as it improves treatment results and saves money on medical care. The prevailing development of quantum computing and machine learning…

Machine Learning · Computer Science 2024-10-02 Mehroush Banday , Sherin Zafar , Parul Agarwal , M Afshar Alam , Abubeker K M

In recent years, machine learning (ML) has become a key enabling technology for the sciences and industry. Especially through improvements in methodology, the availability of large databases and increased computational power, today's ML…

Artificial Intelligence · Computer Science 2019-09-27 Wojciech Samek , Klaus-Robert Müller

Machine learning (ML) is a subfield of artificial intelligence. The term applies broadly to a collection of computational algorithms and techniques that train systems from raw data rather than a priori models. ML techniques are now…

Current climate models often struggle with accuracy because they lack sufficient resolution, a limitation caused by computational constraints. This reduces the precision of weather forecasts and long-term climate predictions. To address…

Atmospheric and Oceanic Physics · Physics 2024-10-03 Adib Bazgir , Yuwen Zhang

Gender-based crime is one of the most concerning scourges of contemporary society. Governments worldwide have invested lots of economic and human resources to radically eliminate this threat. Despite these efforts, providing accurate…

Computers and Society · Computer Science 2024-10-28 Ángel González-Prieto , Antonio Brú , Juan Carlos Nuño , José Luis González-Álvarez

Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…

Chemical Physics · Physics 2021-04-15 Lennard Böselt , Moritz Thürlemann , Sereina Riniker

Machine learning (ML) models deployed in many safety- and business-critical systems are vulnerable to exploitation through adversarial examples. A large body of academic research has thoroughly explored the causes of these blind spots,…

Cryptography and Security · Computer Science 2020-07-15 Ivan Evtimov , Weidong Cui , Ece Kamar , Emre Kiciman , Tadayoshi Kohno , Jerry Li

This paper introduces a deep learning system based on a quantum neural network for the binary classification of points of a specific geometric pattern (Two-Moons Classification problem) on a plane. We believe that the use of hybrid deep…

Quantum Physics · Physics 2022-08-10 Marco Simonetti , Damiano Perri , Osvaldo Gervasi

Machine learning (ML) empowers biomedical systems with the capability to optimize their performance through modeling of the available data extremely well, without using strong assumptions about the modeled system. Especially in nano-scale…

Quantum Machine Learning (QML) offers tremendous potential but is currently limited by the availability of qubits. We introduce an innovative approach that utilizes pre-trained neural networks to enhance Variational Quantum Circuits (VQC).…

Machine Learning · Computer Science 2024-11-14 Jun Qi , Chao-Han Yang , Samuel Yen-Chi Chen , Pin-Yu Chen , Hector Zenil , Jesper Tegner

Deep Metric Learning (DML) is a group of techniques that aim to measure the similarity between objects through the neural network. Although the number of DML methods has rapidly increased in recent years, most previous studies cannot…

Machine Learning · Computer Science 2022-12-02 Chenkang Zhang , Lei Luo , Bin Gu
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