AIMC Topic: Quantum Theory
Clear Filters Showing 41 to 50 of 156 articles
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...
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...
Quantum-Informed Molecular Representation Learning Enhancing ADMET Property Prediction.
Journal of chemical information and modeling
Jun 25, 2024
We examined pretraining tasks leveraging abundant labeled data to effectively enhance molecular representation learning in downstream tasks, specifically emphasizing graph transformers to improve the prediction of ADMET properties. Our investigation ...
Machine Learning-Assisted Direct RNA Sequencing with Epigenetic RNA Modification Detection via Quantum Tunneling.
Analytical chemistry
Jun 14, 2024
RNA sequence information holds immense potential as a drug target for diagnosing various RNA-mediated diseases and viral/bacterial infections. Massively parallel complementary DNA (c-DNA) sequencing helps but results in a loss of valuable information...
Electronic and Nuclear Quantum Effects on Proton Transfer Reactions of Guanine-Thymine (G-T) Mispairs Using Combined Quantum Mechanical/Molecular Mechanical and Machine Learning Potentials.
Molecules (Basel, Switzerland)
Jun 6, 2024
Rare tautomeric forms of nucleobases can lead to Watson-Crick-like (WC-like) mispairs in DNA, but the process of proton transfer is fast and difficult to detect experimentally. NMR studies show evidence for the existence of short-time WC-like guanine...
Application of molecular dynamics-based pharmacophore and machine learning approaches to identify novel Mcl1 inhibitors through drug repurposing and mechanics research.
Physical chemistry chemical physics : PCCP
Jun 6, 2024
Myeloid cell leukemia 1 (Mcl1), a critical protein that regulates apoptosis, has been considered as a promising target for antitumor drugs. The conventional pharmacophore screening approach has limitations in conformation sampling and data mining. He...
Machine Learning-Enhanced Quantum Chemistry-Assisted Refinement of the Active Site Structure of Metalloproteins.
Inorganic chemistry
May 28, 2024
Understanding the fine structural details of inhibitor binding at the active site of metalloenzymes can have a profound impact on the rational drug design targeted to this broad class of biomolecules. Structural techniques such as NMR, cryo-EM, and X...
Quantum-to-Classical Neural Network Transfer Learning Applied to Drug Toxicity Prediction.
Journal of chemical theory and computation
May 25, 2024
Toxicity is a roadblock that prevents an inordinate number of drugs from being used in potentially life-saving applications. Deep learning provides a promising solution to finding ideal drug candidates; however, the vastness of chemical space coupled...
Impact of quantum and neuromorphic computing on biomolecular simulations: Current status and perspectives.
Current opinion in structural biology
May 24, 2024
New high-performance computing architectures are becoming operative, in addition to exascale computers. Quantum computers (QC) solve optimization problems with unprecedented efficiency and speed, while neuromorphic hardware (NMH) simulates neural net...
Stay Ahead of Medical AI
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.
Subscribe NowPopular Topics
- Machine Learning 30978
- Neural Networks, Computer 29696
- Algorithms 26813
- Deep Learning 26324
- Artificial Intelligence 24267
- Robotics 13307
- Image Processing, Computer-Assisted 9512
- Retrospective Studies 9097
- Magnetic Resonance Imaging 6173
- Reproducibility of Results 5589
- Tomography, X-Ray Computed 4765
- Support Vector Machine 4678
- Computational Biology 4229
- Brain 4045
- Computer Simulation 3877
Recent Journals
- Scientific reports 5865
- Sensors (Basel, Switzerland) 4794
- PloS one 4011
- Neural networks : the official journal of the International Neural Network Society 2928
- Computational intelligence and neuroscience 1931
- Computers in biology and medicine 1839
- Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference 1686
- Studies in health technology and informatics 1278
- IEEE journal of biomedical and health informatics 1129
- Journal of chemical information and modeling 994
- Nature communications 938
- Computer methods and programs in biomedicine 883
- Bioinformatics (Oxford, England) 861
- Briefings in bioinformatics 850
- IEEE transactions on neural networks and learning systems 823