AIMC Topic: Quantum Theory

Clear Filters Showing 41 to 50 of 165 articles

The next revolution in computational simulations: Harnessing AI and quantum computing in molecular dynamics.

Current opinion in structural biology Sep 21, 2024
The integration of artificial intelligence, machine learning and quantum computing into molecular dynamics simulations is catalyzing a revolution in computational biology, improving the accuracy and efficiency of simulations. This review describes th...
Artificial Intelligence Machine Learning Quantum Theory Algorithms Molecular Dynamics Simulation Computational Biology
View on PubMed DOI

Predicting DNA Reactions with a Quantum Chemistry-Based Deep Learning Model.

Advanced science (Weinheim, Baden-Wurttemberg, Germany) Sep 19, 2024
In this study, a deep learning model based on quantum chemistry is introduced to enhance the accuracy and efficiency of predicting DNA reaction parameters. By integrating quantum chemical calculations with self-designed descriptor matrices, the model...
Deep Learning Quantum Theory DNA
View on PubMed DOI

Exploring the Global Reaction Coordinate for Retinal Photoisomerization: A Graph Theory-Based Machine Learning Approach.

Journal of chemical information and modeling Sep 11, 2024
Unraveling the reaction pathway of photoinduced reactions poses a great challenge owing to its complexity. Recently, graph theory-based machine learning combined with nonadiabatic molecular dynamics (NAMD) has been applied to obtain the global reacti...
Molecular Dynamics Simulation Quantum Theory Machine Learning Photochemical Processes Retinaldehyde Azo Compounds Isomerism
View on PubMed DOI

SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability.

Journal of chemical information and modeling Aug 23, 2024
Artificial intelligence (AI) has emerged as a pivotal force in enhancing productivity across various sectors, with its impact being profoundly felt within the pharmaceutical and biotechnology domains. Despite AI's rapid adoption, its integration into...
Quantum Theory Anti-HIV Agents Drug Design Deep Learning Drug Discovery Artificial Intelligence Humans Molecular Docking Simulation
View on PubMed DOI

Quantum mechanical electronic and geometric parameters for DNA k-mers as features for machine learning.

Scientific data Aug 22, 2024
We are witnessing a steep increase in model development initiatives in genomics that employ high-end machine learning methodologies. Of particular interest are models that predict certain genomic characteristics based solely on DNA sequence. These mo...
Machine Learning Quantum Theory DNA
View on PubMed DOI

Predicting routes of phase I and II metabolism based on quantum mechanics and machine learning.

Xenobiotica; the fate of foreign compounds in biological systems Aug 21, 2024
Unexpected metabolism could lead to the failure of many late-stage drug candidates or even the withdrawal of approved drugs. Thus, it is critical to predict and study the dominant routes of metabolism in the early stages of research.We describe the d...
Cytochrome P-450 Enzyme System Humans Machine Learning Metabolic Detoxication, Phase II Quantum Theory Metabolic Detoxication, Phase I
View on PubMed DOI

Modern finance through quantum computing-A systematic literature review.

PloS one Jul 18, 2024
Human intellectual restlessness originates from the need for knowledge of the modern world. The financial world is struggling to prototype accurate and fast data at low risk. The quantum approach to finance can support this desire. The goal of this p...
Quantum Theory Machine Learning Algorithms Humans
View on PubMed DOI

Near-Term Quantum Classification Algorithms Applied to Antimalarial Drug Discovery.

Journal of chemical information and modeling Jul 16, 2024
Computational approaches are widely applied in drug discovery to explore properties related to bioactivity, physiochemistry, and toxicology. Over at least the last 20 years, the exploitation of machine learning on molecular data sets has been used to...
Quantitative Structure-Activity Relationship Antimalarials Drug Discovery Algorithms Quantum Theory Machine Learning
View on PubMed DOI

Quantum-level machine learning calculations of Levodopa.

Computational biology and chemistry Jul 14, 2024
Many drug molecules contain functional groups, resulting in a torsional barrier corresponding to rotation around the bond linking the fragments. In medicinal chemistry and pharmaceutical sciences, inclusive of drug design studies, the exact calculati...
Quantum Theory Density Functional Theory Molecular Structure Machine Learning Levodopa
View on PubMed DOI

Gradient-based optimization for quantum architecture search.

Neural networks : the official journal of the International Neural Network Society Jul 8, 2024
Quantum Architecture Search (QAS) has shown significant promise in designing quantum circuits for Variational Quantum Algorithms (VQAs). However, existing QAS algorithms primarily explore circuit architectures within a discrete space, which is inhere...
Algorithms Supervised Machine Learning Computer Simulation Neural Networks, Computer Quantum Theory
View on PubMed DOI
Popular Topics
Recent Journals