AIMC Topic: Quantum Theory

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Doping-Induced Charge Localization Suppresses Electron-Hole Recombination in Copper Zinc Tin Sulfide: Quantum Dynamics Combined with Deep Neural Networks Analysis.

The journal of physical chemistry letters Jan 8, 2021
Nonradiative electron-hole recombination constitutes a major route for charge and energy losses in copper zinc tin sulfide (CZTS) solar cells. Using a combination of nonadiabatic (NA) molecular dynamics and deep neural networks (DNN), we demonstrated...
Tin Compounds Sulfides Solar Energy Zinc Copper Quantum Theory Neural Networks, Computer Electrons
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Statistical field theory of the transmission of nerve impulses.

Theoretical biology & medical modelling Jan 6, 2021
BACKGROUND: Stochastic processes leading voltage-gated ion channel dynamics on the nerve cell membrane are a sufficient condition to describe membrane conductance through statistical mechanics of disordered and complex systems.
Artificial Intelligence Quantum Theory Computing Methodologies Models, Neurological Action Potentials
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A Machine Learning Protocol for Predicting Protein Infrared Spectra.

Journal of the American Chemical Society Oct 30, 2020
Infrared (IR) absorption provides important chemical fingerprints of biomolecules. Protein secondary structure determination from IR spectra is tedious since its theoretical interpretation requires repeated expensive quantum-mechanical calculations i...
Protein Folding Machine Learning Spectrophotometry, Infrared Quantum Theory Proteins Temperature Protein Structure, Secondary Ubiquitin Peptides Amides
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COSMO-RS-Based Descriptors for the Machine Learning-Enabled Screening of Nucleotide Analogue Drugs against SARS-CoV-2.

The journal of physical chemistry letters Oct 26, 2020
Chemical similarity-based approaches employed to repurpose or develop new treatments for emerging diseases, such as COVID-19, correlates molecular structure-based descriptors of drugs with those of a physiological counterpart or clinical phenotype. W...
Humans RNA-Dependent RNA Polymerase Machine Learning Betacoronavirus Pandemics Nucleotides Pneumonia, Viral Binding Sites RNA, Viral Drug Evaluation, Preclinical Quantum Theory Coronavirus Infections Molecular Docking Simulation Principal Component Analysis COVID-19 SARS-CoV-2
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Site-Level Bioactivity of Small-Molecules from Deep-Learned Representations of Quantum Chemistry.

The journal of physical chemistry. A Oct 21, 2020
Atom- or bond-level chemical properties of interest in medicinal chemistry, such as drug metabolism and electrophilic reactivity, are important to understand and predict across arbitrary new molecules. Deep learning can be used to map molecular struc...
Deep Learning Quantum Theory Small Molecule Libraries
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Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications.

Journal of computer-aided molecular design Oct 9, 2020
Atomistic simulations have become an invaluable tool for industrial applications ranging from the optimization of protein-ligand interactions for drug discovery to the design of new materials for energy applications. Here we review recent advances in...
Drug Discovery Models, Molecular Machine Learning Drug Design Ligands Pharmaceutical Preparations Quantum Theory
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Neural Network Potential Energy Surfaces for Small Molecules and Reactions.

Chemical reviews Oct 6, 2020
We review progress in neural network (NN)-based methods for the construction of interatomic potentials from discrete samples (such as ab initio energies) for applications in classical and quantum dynamics including reaction dynamics and computational...
Neural Networks, Computer Chemistry Algorithms Quantum Theory
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Quantum machine learning using atom-in-molecule-based fragments selected on the fly.

Nature chemistry Sep 14, 2020
First-principles-based exploration of chemical space deepens our understanding of chemistry and might help with the design of new molecules, materials or experiments. Due to the computational cost of quantum chemistry methods and the immense number o...
Quantum Theory Organic Chemicals Molecular Structure Machine Learning
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Quantum neural networks model based on swap test and phase estimation.

Neural networks : the official journal of the International Neural Network Society Jul 8, 2020
In this paper, a neural networks model for quantum computer is proposed. The core of this model is quantum neuron. Firstly, the inner product of the input qubits and the weight qubits is mapped to the phase of the control qubits in the neuron by the ...
Neural Networks, Computer Quantum Theory
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The art of atom descriptor design.

Drug discovery today. Technologies Jul 3, 2020
This review provides an overview of descriptions of atoms applied to the understanding of phenomena like chemical reactivity and selectivity, pK values, Site of Metabolism prediction, or hydrogen bond strengths, but also the substitution of quantum m...
Quantum Theory Drug Discovery Pharmaceutical Preparations Humans Machine Learning
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