AIMC Topic: 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...
Neural Networks, Computer Ligands Computing Methodologies Deep Learning Quantum Theory
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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 ...
Computing Methodologies Deep Learning Quantum Theory Algorithms
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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...
Time Factors Bacterial Proteins Machine Learning Reproducibility of Results Video Recording Spectrum Analysis Photoreceptors, Microbial Electrons Quantum Theory Isomerism
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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...
Quantum Theory Neural Networks, Computer Molecular Dynamics Simulation
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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...
Drug Resistance, Microbial Quantum Theory Computing Methodologies Artificial Intelligence Anti-Bacterial Agents Computers 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, ...
Electrons Electron Transport Quantum Theory Machine Learning DNA
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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...
Neural Networks, Computer Quantum Theory Quantitative Structure-Activity Relationship Pharmaceutical Preparations Blood-Brain Barrier Biological Transport Models, Molecular
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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...
Probability Neurosciences Bayes Theorem Quantum Theory Humans Artificial Intelligence Brain Fuzzy Logic
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Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials.

The journal of physical chemistry letters Sep 23, 2021
We present an approach that extends the theory of targeted free energy perturbation (TFEP) to calculate free energy differences and free energy surfaces at an accurate quantum mechanical level of theory from a cheaper reference potential. The converg...
Gases Thermodynamics Quantum Theory Neural Networks, Computer Models, Theoretical
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Neural network representation of electronic structure from ab initio molecular dynamics.

Science bulletin Sep 17, 2021
Despite their rich information content, electronic structure data amassed at high volumes in ab initio molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation of such data i...
Electronics Electrons Molecular Dynamics Simulation Neural Networks, Computer Quantum Theory
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