Using an approach inspired from spin glasses, we show that the multimode disordered Dicke model is equivalent to a quantum Hopfield network. We propose variational ground states for the system at zero temperature, which we conjecture to be exact in t...
OBJECTIVE: The objective of this paper is to highlight the state-of-the-art machine learning (ML) techniques in computational docking. The use of smart computational methods in the life cycle of drug design is relatively a recent development that has...
Journal of chemical information and modeling
Oct 13, 2025
Atomic charge is a fundamental quantum chemical property essential for advancing drug design and discovery. Although quantum mechanics (QM) methods offer the highest level of accuracy, their computational demands scale quadratically with the number o...
Journal of chemical information and modeling
Jul 14, 2025
Biophotonic technologies such as Raman spectroscopy are powerful tools for obtaining highly specific molecular information. Due to its minimal sample preparation requirements, Raman spectroscopy is widely used across diverse scientific disciplines, o...
Neural networks : the official journal of the International Neural Network Society
Jul 1, 2025
Recently, quantum federated learning (QFL) has received significant attention as an innovative paradigm. QFL has remarkable features by employing quantum neural networks (QNNs) instead of conventional neural networks owing to quantum supremacy. In or...
Journal of chemical theory and computation
Jun 10, 2025
Machine learning force fields offer the ability to simulate biomolecules with quantum mechanical accuracy while significantly reducing computational costs, attracting a growing amount of attention in biophysics. Meanwhile, by leveraging the efficienc...
In the healthcare field, brain tumor causes irregular development of cells in the brain. One of the popular ways to identify the brain tumor and its progression is magnetic resonance imaging (MRI). However, existing methods often suffer from high com...
Journal of chemical information and modeling
May 12, 2025
Absolute stereochemical configurations and optical rotations were computed for 121,416 molecular structures from the QM9 quantum chemistry data set using density functional theory. A representation for the molecules was developed using Cartesian coor...
Norbert Wiener and Nikolai Bernstein set the stage for a worldwide multidisciplinary attempt to understand how purposive action is integrated with cognition in a circular, bidirectional manner, both in life sciences and engineering. Such a 'workshop'...
Effective full quantum mechanics (FQM) calculation of protein remains a grand challenge and of great interest in computational biology with substantial applications in drug discovery, protein dynamic simulation and protein folding. However, the huge ...
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