AIMC Topic: Quantum Theory

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Quantum-Embedded Graph Neural Network Architecture for Molecular Property Prediction.

Journal of chemical information and modeling Jul 26, 2025
Accurate prediction of molecular properties is crucial for accelerating the development of new drugs, and quantum machine learning (QML) holds great promise in this domain. A typical QML pipeline comprises two core stages: encoding classical data int...
Quantum Theory Graph Neural Networks Neural Networks, Computer Machine Learning
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Quantum Oncology: The Applications of Quantum Computing in Cancer Research.

Journal of medical systems Jul 23, 2025
A global technological race is underway to develop increasingly powerful and precise quantum computers. As a transformative computing paradigm, quantum computing offers the potential for exponentially accelerating specific algorithms, thereby providi...
Humans Quantum Theory Medical Oncology Algorithms Biomedical Research Neoplasms
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Hybrid classical and quantum computing for enhanced glioma tumor classification using TCGA data.

Scientific reports Jul 17, 2025
Gliomas are the most prevalent malignant primary brain tumors and present diagnostic challenges due to varying survival rates and treatment responses between low-grade gliomas (LGGs) and high-grade gliomas (HGGs). Accurate classification is crucial f...
Computational Biology Glioma Quantum Theory Biomarkers, Tumor Brain Neoplasms Algorithms Humans
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Use of hybrid quantum-classical algorithms for enhancing biomarker classification.

PloS one Jul 17, 2025
Quantum machine learning (QML) combines quantum computing with machine learning, offering potential for solving intricate problems. Our research delves into QML's application in identifying gene expression biomarkers for clear cell renal cell carcino...
Algorithms Biomarkers, Tumor Machine Learning Carcinoma, Renal Cell Quantum Theory Kidney Neoplasms Humans
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Relaxation-assisted reverse annealing on nonnegative/binary matrix factorization.

PloS one Jul 3, 2025
Quantum annealing has garnered significant attention as meta-heuristics inspired by quantum physics for combinatorial optimization problems. Among its many applications, nonnegative/binary matrix factorization stands out for its complexity and releva...
Humans Face Machine Learning Algorithms Quantum Theory
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Towards a Possible Definition of Consciousness.

Bio Systems Jul 1, 2025
There is no consensus about what cognition and its emergent form, consciousness, are. Yet this article proposes a new definition of consciousness. As many researchers, philosophers and other thinkers believe that life means cognising, this new defini...
Quantum Theory Consciousness Cognition Humans Artificial Intelligence
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LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery.

The journal of physical chemistry letters Jun 16, 2025
Atomic charge is crucial in drug design for analyzing reactive sites and interactions between ligands and targets. While quantum mechanical methods offer high accuracy, they are generally computationally costly. Conversely, empirical approaches, whil...
Drug Discovery Machine Learning Ligands Receptors, Androgen Quantum Theory
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Quantum-inspired computational drug design for phytopharmaceuticals: a herbal holography analysis.

Journal of molecular modeling Jun 13, 2025
CONTEXT: Modern medication discovery is undergoing a paradigm change at the junction of herbal pharmacology with computational modeling informed by quantum theory. Herbal compounds, which have often been considered as complex and poorly understood en...
Drug Design Phytochemicals Humans Computer Simulation Quantum Theory Algorithms Holography
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Comparison of QM Methods for the Evaluation of Halogen-π Interactions for Large-Scale Data Generation.

Journal of chemical theory and computation Jun 9, 2025
Halogen-π interactions play a pivotal role in molecular recognition processes, drug design, and therapeutic strategies, providing unique opportunities for enhancing and fine-tuning the binding affinity and specificity of pharmaceutical agents. The pr...
Halogens Density Functional Theory Quantum Theory
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Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries.

Chemical reviews Jun 6, 2025
The nexus of quantum computing and machine learning─quantum machine learning─offers the potential for significant advancements in chemistry. This Review specifically explores the potential of quantum neural networks on gate-based quantum computers wi...
Machine Learning Drug Discovery Quantum Theory Drug Industry Humans Neural Networks, Computer Academia
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