Journal of chemical theory and computation
Feb 24, 2026
Dopants can tune the performance of MoS2 in various applications, but the use of molecular dynamics simulations for doped MoS2 materials discovery is limited by the lack of multidopant interatomic potentials. Universal machine learning interatomic po... read more
BACKGROUND: Nerve injury triggers complex molecular responses involving immune activation and neuronal damage, yet the key regulatory genes and their mechanisms remain poorly understood. Here, we integrated multi‐transcriptomic datasets and machine l... read more
The toxicity of microplastic pollutants is closely associated with their material, size, and concentration. However, current detection methods are plagued by issues such as high cost, long processing times, and inadequate database coverage. Therefore... read more
Pediatric imaging presents distinct and urgent sustainability challenges, in part driven by its unique subspecialty demands: safeguarding the lifetime radiation risks of children, providing accurate diagnoses during their dynamic periods of growth, a... read more
The noninvasive detection of multiple inflammatory markers (IMs) for early sepsis diagnosis is challenging. Therefore, herein, we innovatively developed an integrated sensing platform based on surface-enhanced Raman scattering (SERS) and digital micr... read more
OBJECTIVES: Vertebral fractures are severe complications of osteoporosis but are frequently missed on computed tomography (CT). Differentiating true fractures from non-osteoporotic vertebral height loss remains challenging; deep learning (DL) models ... read more
Hypertension is associated with anthropometric and lipid-based indexes. This study aimed to examine and compare the predictive performance of these indexes, individually and in combination, using conventional statistical methods and modern machine le... read more
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