Journal of chemical theory and computation
39318326
We describe version 2 of the SPICE data set, a collection of quantum chemistry calculations for training machine learning potentials. It expands on the original data set by adding much more sampling of chemical space and more data on noncovalent inte...
Clinical trials are necessary for assessing the safety and efficacy of treatments. However, trial timelines are severely delayed with minimal success due to a multitude of factors, including imperfect trial site selection, cohort recruitment challeng...
The integration of artificial intelligence, machine learning and quantum computing into molecular dynamics simulations is catalyzing a revolution in computational biology, improving the accuracy and efficiency of simulations. This review describes th...
In this study, a deep learning model based on quantum chemistry is introduced to enhance the accuracy and efficiency of predicting DNA reaction parameters. By integrating quantum chemical calculations with self-designed descriptor matrices, the model...
Neural networks : the official journal of the International Neural Network Society
39612690
Quantum-inspired neural networks (QNNs) have shown potential in capturing various non-classical phenomena in language understanding, e.g., the emgerent meaning of concept combinations, and represent a leap beyond conventional models in cognitive scie...
Quantum computing (QC) represents a paradigm shift in computational power, offering unique capabilities for addressing complex problems that are infeasible for classical computers. This review paper provides a detailed account of the current state of...
Biomolecular dynamics simulation is a fundamental technology for life sciences research, and its usefulness depends on its accuracy and efficiency. Classical molecular dynamics simulation is fast but lacks chemical accuracy. Quantum chemistry methods...
Recent advancements in patient rehabilitation integrate both traditional and modern techniques to enhance treatment efficacy and accessibility. Hydrotherapy, leveraging water's physical properties, is crucial for reducing joint stress, alleviating pa...
Neural networks : the official journal of the International Neural Network Society
39671984
Quantum computing models have propelled advances in many application domains. However, in the field of natural language processing (NLP), quantum computing models are limited in representation capacity due to the high linearity of the underlying quan...
PURPOSE: Drug-induced liver injury, or DILI, affects numerous patients and also presents significant challenges in drug development. It has been attempted to predict DILI of a chemical by in silico approaches, including data-driven machine learning m...