AIMC Topic: Quantum Theory
Clear Filters Showing 31 to 40 of 156 articles
Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning.
Journal of chemical theory and computation
Sep 25, 2024
We describe version 2 of the SPICE data set, a collection of quantum chemistry calculations for training machine learning potentials. It expands on the original data set by adding much more sampling of chemical space and more data on noncovalent inte...
How can quantum computing be applied in clinical trial design and optimization?
Trends in pharmacological sciences
Sep 23, 2024
Clinical trials are necessary for assessing the safety and efficacy of treatments. However, trial timelines are severely delayed with minimal success due to a multitude of factors, including imperfect trial site selection, cohort recruitment challeng...
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...
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...
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...
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 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...
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...
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...
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...
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