AIMC Topic: Quantum Theory

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TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics.

Journal of chemical information and modeling Feb 4, 2022
Fast and accurate assessment of small-molecule dihedral energetics is crucial for molecular design and optimization in medicinal chemistry. Yet, accurate prediction of torsion energy profiles remains challenging as the current molecular mechanics (MM...
Neural Networks, Computer Ligands Thermodynamics Molecular Dynamics Simulation Quantum Theory
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Variational quantum classifiers through the lens of the Hessian.

PloS one Jan 20, 2022
In quantum computing, the variational quantum algorithms (VQAs) are well suited for finding optimal combinations of things in specific applications ranging from chemistry all the way to finance. The training of VQAs with gradient descent optimization...
Algorithms Computer Simulation Neural Networks, Computer Machine Learning Quantum Theory
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QPoweredCompound2DeNovoDrugPropMax - a novel programmatic tool incorporating deep learning and methods for automated in silico bio-activity discovery for any compound of interest.

Journal of biomolecular structure & dynamics Jan 10, 2022
Network data is composed of nodes and edges. Successful application of machine learning/deep learning algorithms on network data to make node classification and link prediction have been shown in the area of social networks through which highly custo...
Computing Methodologies Quantum Theory Ligands Neural Networks, Computer Deep Learning
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Edge Caching in Fog-Based Sensor Networks through Deep Learning-Associated Quantum Computing Framework.

Computational intelligence and neuroscience Jan 7, 2022
Fog computing (FC) based sensor networks have emerged as a propitious archetype for next-generation wireless communication technology with caching, communication, and storage capacity services in the edge. Mobile edge computing (MEC) is a new era of ...
Algorithms Quantum Theory Deep Learning Computing Methodologies
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Few-fs resolution of a photoactive protein traversing a conical intersection.

Nature Nov 3, 2021
The structural dynamics of a molecule are determined by the underlying potential energy landscape. Conical intersections are funnels connecting otherwise separate potential energy surfaces. Posited almost a century ago, conical intersections remain t...
Spectrum Analysis Photoreceptors, Microbial Isomerism Video Recording Time Factors Bacterial Proteins Quantum Theory Electrons Machine Learning Reproducibility of Results
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Artificial Neural Networks as Propagators in Quantum Dynamics.

The journal of physical chemistry letters Oct 27, 2021
The utilization of artificial neural networks (ANNs) provides strategies for accelerating molecular simulations. Herein, ANNs are implemented as propagators of the time-dependent Schrödinger equation to simulate the quantum dynamics of systems with t...
Molecular Dynamics Simulation Neural Networks, Computer Quantum Theory
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Using computers to ESKAPE the antibiotic resistance crisis.

Drug discovery today Oct 21, 2021
Since the discovery of penicillin, the development and use of antibiotics have promoted safe and effective control of bacterial infections. However, the number of antibiotic-resistance cases has been ever increasing over time. Thus, the drug discover...
Quantum Theory Artificial Intelligence Computers Computing Methodologies Anti-Bacterial Agents Drug Resistance, Microbial Drug Design
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Machine Learning Approach to Calculate Electronic Couplings between Quasi-diabatic Molecular Orbitals: The Case of DNA.

The journal of physical chemistry letters Oct 21, 2021
Diabatization of one-electron states in flexible molecular aggregates is a great challenge due to the presence of surface crossings between molecular orbital (MO) levels and the complex interaction between MOs of neighboring molecules. In this work, ...
Machine Learning Electron Transport DNA Quantum Theory Electrons
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Quantum Artificial Neural Network Approach to Derive a Highly Predictive 3D-QSAR Model for Blood-Brain Barrier Passage.

International journal of molecular sciences Oct 12, 2021
A successful passage of the blood-brain barrier (BBB) is an essential prerequisite for the drug molecules designed to act on the central nervous system. The logarithm of blood-brain partitioning (LogBB) has served as an effective index of molecular B...
Models, Molecular Pharmaceutical Preparations Neural Networks, Computer Blood-Brain Barrier Quantum Theory Biological Transport Quantitative Structure-Activity Relationship
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Establishing a New Link between Fuzzy Logic, Neuroscience, and Quantum Mechanics through Bayesian Probability: Perspectives in Artificial Intelligence and Unconventional Computing.

Molecules (Basel, Switzerland) Oct 2, 2021
Human interaction with the world is dominated by uncertainty. Probability theory is a valuable tool to face such uncertainty. According to the Bayesian definition, probabilities are personal beliefs. Experimental evidence supports the notion that hum...
Neurosciences Fuzzy Logic Bayes Theorem Quantum Theory Probability Humans Artificial Intelligence Brain
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