Journal of chemical information and modeling
Aug 15, 2025
Cyclic sulfamidates are commonly used building blocks in organic synthesis. Correct classification of their thermal criticality is crucial for the safe use of these compounds in process development and scale-up. In this study, building on our earlier...
Journal of chemical theory and computation
Aug 5, 2025
Binding free energies are key elements in understanding and predicting the strength of protein-drug interactions. While classical free energy simulations yield good results for many purely organic ligands, drugs, including transition metal atoms, oft...
Journal of chemical information and modeling
Aug 5, 2025
Machine learning has been increasingly utilized in the field of biomedical research to accelerate the drug discovery process. In recent years, the emergence of quantum computing has led to the extensive exploration of quantum machine learning algorit...
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...
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...
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...
European journal of cancer (Oxford, England : 1990)
Jul 10, 2025
Quantum technologies present a transformative frontier for oncology, promising significant advancements in diagnostics, treatment precision, and drug discovery. The clinical realization of this potential is fundamentally reliant on mastering quantum ...
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...
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...
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