AIMC Topic: Quantum Theory

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Quantum-like behavior without quantum physics II. A quantum-like model of neural network dynamics.

Journal of biological physics Jun 8, 2018
In earlier work, we laid out the foundation for explaining the quantum-like behavior of neural systems in the basic kinematic case of clusters of neuron-like units. Here we extend this approach to networks and begin developing a dynamical theory for ...
Humans Neural Networks, Computer Brain Neurons Quantum Theory Nerve Net Animals Models, Neurological
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Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations.

Journal of chemical information and modeling Mar 7, 2018
Parametrization of small organic molecules for classical molecular dynamics simulations is not trivial. The vastness of the chemical space makes approaches using building blocks challenging. The most common approach is therefore an individual paramet...
Pharmaceutical Preparations Molecular Dynamics Simulation Electrons Static Electricity Quantum Theory Machine Learning Thermodynamics Models, Chemical Volatilization
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Interpretation of ANN-based QSAR models for prediction of antioxidant activity of flavonoids.

Journal of computational chemistry Feb 5, 2018
Quantitative structure-activity relationships (QSARs) built using machine learning methods, such as artificial neural networks (ANNs) are powerful in prediction of (antioxidant) activity from quantum mechanical (QM) parameters describing the molecula...
Antioxidants Flavonoids Models, Molecular Neural Networks, Computer Quantum Theory Quantitative Structure-Activity Relationship
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Quantum associative memory with linear and non-linear algorithms for the diagnosis of some tropical diseases.

Neural networks : the official journal of the International Neural Network Society Sep 21, 2017
This paper presents the QAMDiagnos, a model of Quantum Associative Memory (QAM) that can be a helpful tool for medical staff without experience or laboratory facilities, for the diagnosis of four tropical diseases (malaria, typhoid fever, yellow feve...
Nonlinear Dynamics Dengue Tropical Medicine Quantum Theory Typhoid Fever Yellow Fever Algorithms Databases, Factual Smartphone Malaria User-Computer Interface Artificial Intelligence Machine Learning Humans Neural Networks, Computer
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Bias-Free Chemically Diverse Test Sets from Machine Learning.

ACS combinatorial science Jul 27, 2017
Current benchmarking methods in quantum chemistry rely on databases that are built using a chemist's intuition. It is not fully understood how diverse or representative these databases truly are. Multivariate statistical techniques like archetypal an...
Principal Component Analysis Machine Learning Quantum Theory Cluster Analysis Databases, Chemical Models, Chemical Structure-Activity Relationship Thermodynamics
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Identification of small molecules using accurate mass MS/MS search.

Mass spectrometry reviews Apr 24, 2017
Tandem mass spectral library search (MS/MS) is the fastest way to correctly annotate MS/MS spectra from screening small molecules in fields such as environmental analysis, drug screening, lipid analysis, and metabolomics. The confidence in MS/MS-base...
Computer Simulation Models, Chemical Quantum Theory Information Dissemination Tandem Mass Spectrometry Machine Learning Software Humans Databases, Chemical Small Molecule Libraries
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Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals.

Journal of chemical information and modeling Dec 29, 2016
Machine learning algorithms were explored for the fast estimation of HOMO and LUMO orbital energies calculated by DFT B3LYP, on the basis of molecular descriptors exclusively based on connectivity. The whole project involved the retrieval and generat...
Machine Learning Quantum Theory
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Toward amino acid typing for proteins in FFLUX.

Journal of computational chemistry Dec 19, 2016
Continuing the development of the FFLUX, a multipolar polarizable force field driven by machine learning, we present a modern approach to atom-typing and building transferable models for predicting atomic properties in proteins. Amino acid atomic cha...
Quantum Theory Proteins Machine Learning Molecular Structure Computational Biology Amino Acids
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Synergies Between Quantum Mechanics and Machine Learning in Reaction Prediction.

Journal of chemical information and modeling Oct 25, 2016
Machine learning (ML) and quantum mechanical (QM) methods can be used in two-way synergy to build chemical reaction expert systems. The proposed ML approach identifies electron sources and sinks among reactants and then ranks all source-sink pairs. T...
Molecular Conformation Thermodynamics Models, Molecular Machine Learning Quantum Theory
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Multipolar Electrostatic Energy Prediction for all 20 Natural Amino Acids Using Kriging Machine Learning.

Journal of chemical theory and computation Jun 3, 2016
A machine learning method called kriging is applied to the set of all 20 naturally occurring amino acids. Kriging models are built that predict electrostatic multipole moments for all topological atoms in any amino acid based on molecular geometry on...
Static Electricity Machine Learning Models, Molecular Thermodynamics Amino Acids Quantum Theory
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