Environmental monitoring and assessment
Jan 13, 2026
In groundwater contamination source inversion, concentration data from monitoring wells serve as the most crucial known information, directly affecting the inversion accuracy of unknown contamination source parameters. However, existing studies often...
Scientific reports
Dec 29, 2025
Excessive fear in response to certain stimuli may be a key indicator of anxiety disorders. Its detection makes it valuable for the diagnosis and treatment of such pathologies. Quantum computing has shown promising results in processing different type...
Journal of computer-aided molecular design
Dec 29, 2025
Cancer immune evasion is predominantly mediated through immune checkpoint pathways, such as the PD-1/PD-L1 axis. In this mechanism, PD-L1, which is often overexpressed on tumor cells, binds to PD-1 receptors on T cells, resulting in the inhibition of...
Journal of computer-aided molecular design
Dec 29, 2025
Integrating the techniques of deep learning, particularly graph neural network models, has made a significant advancement in drug discovery by facilitating effective exploration of chemical spaces and precise prediction of molecular properties. This ...
PloS one
Dec 10, 2025
This study investigates hybrid quantum neural networks for fruit quality assessment, with a focus on the impact of the entangling gate choice. Two architectures were developed: NNQEv1, utilizing controlled-NOT (CNOT) gates, and NNQEv2, employing cont...
Journal of chemical information and modeling
Dec 3, 2025
In this work, we present an open-access quantum-chemistry database of more than 14,500 API-like molecules and their degradation products, all optimized at the M06-2/6-31G(d) compound model. The data set delivers a comprehensive suite of thermochemica...
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Nov 27, 2025
We are rapidly moving to a future in which our information environment is saturated by artificial intelligence (AI), and humans and AI agents will routinely engage in shared decision making even in conditions of high uncertainty and risk (such as nat...
Journal of chemical information and modeling
Nov 25, 2025
Noncovalent interactions, such as halogen bonds (XB), play a crucial role in molecular recognition and drug design, yet halogen···π contacts remain comparatively underexplored. Here, we report a proof-of-concept QM-AI approach that integrates high-le...
Journal of computer-aided molecular design
Nov 25, 2025
The pKa, also known as the logarithmic dissociation constant, is a crucial parameter that defines the ionization level of a molecule when it is in solution. It is essential for several physicochemical properties, including lipophilicity, solubility, ...
Physical chemistry chemical physics : PCCP
Nov 12, 2025
Fluoroquinolones (FQs) are a family of antibiotic drugs well-known for their high photochemical activity: upon UV-vis excitation FQs may produce singlet oxygen and/or lose the fluorine atom. Pterins (Ptrs) are a class of organic photosensitizers with...