AIMC Topic: Quantum Theory

Clear Filters Showing 81 to 90 of 165 articles

Quantum Neural Networks and Topological Quantum Field Theories.

Neural networks : the official journal of the International Neural Network Society Jun 7, 2022
Our work intends to show that: (1) Quantum Neural Networks (QNNs) can be mapped onto spin-networks, with the consequence that the level of analysis of their operation can be carried out on the side of Topological Quantum Field Theory (TQFT); (2) A nu...
Neural Networks, Computer Machine Learning Quantum Theory
View on PubMed DOI

Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network.

Journal of chemical theory and computation Jun 7, 2022
Time-independent quantum response calculations are performed using Tensor cores. This is achieved by mapping density matrix perturbation theory onto the computational structure of a deep neural network. The main computational cost of each deep layer ...
Neural Networks, Computer Computers Quantum Theory
View on PubMed DOI

Deep learning study of tyrosine reveals that roaming can lead to photodamage.

Nature chemistry Jun 2, 2022
Amino acids are among the building blocks of life, forming peptides and proteins, and have been carefully 'selected' to prevent harmful reactions caused by light. To prevent photodamage, molecules relax from electronic excited states to the ground st...
Deep Learning Amino Acids Quantum Theory Tyrosine Photochemistry
View on PubMed DOI

Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning.

Journal of chemical theory and computation Apr 28, 2022
The theoretical prediction of molecular electronic spectra by means of quantum mechanical (QM) computations is fundamental to gain a deep insight into many photophysical and photochemical processes. A computational strategy that is attracting signifi...
Machine Learning Quantum Theory Electronics Solvents
View on PubMed DOI

Brain-inspired computing needs a master plan.

Nature Apr 13, 2022
New computing technologies inspired by the brain promise fundamentally different ways to process information with extreme energy efficiency and the ability to handle the avalanche of unstructured and noisy data that we are generating at an ever-incre...
Neural Networks, Computer Brain Quantum Theory Biomimetics
View on PubMed DOI

Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics.

Nature communications Apr 11, 2022
Exploring excitation energy transfer (EET) in light-harvesting complexes (LHCs) is essential for understanding the natural processes and design of highly-efficient photovoltaic devices. LHCs are open systems, where quantum effects may play a crucial ...
Artificial Intelligence Bacterial Proteins Quantum Theory Energy Transfer Light-Harvesting Protein Complexes
View on PubMed DOI

CIDER: An Expressive, Nonlocal Feature Set for Machine Learning Density Functionals with Exact Constraints.

Journal of chemical theory and computation Mar 2, 2022
Machine learning (ML) has recently gained attention as a means to develop more accurate exchange-correlation (XC) functionals for density functional theory, but functionals developed thus far need to be improved on several metrics, including accuracy...
Machine Learning Quantum Theory
View on PubMed DOI

Disruptive innovation in psychiatry.

Annals of the New York Academy of Sciences Mar 1, 2022
Disruptive innovation is a cornerstone of various disciplines, particularly in the business world, where paradigm-altering approaches are often lauded. As a construct, disruptive psychiatry can be considered to embody such an approach by the pursuit ...
Humans Artificial Intelligence Machine Learning Psychiatry Quantum Theory Computing Methodologies
View on PubMed DOI

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 Molecular Dynamics Simulation Quantum Theory Ligands Thermodynamics
View on PubMed DOI

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...
Neural Networks, Computer Machine Learning Algorithms Computer Simulation Quantum Theory
View on PubMed DOI
Popular Topics
Recent Journals