SchNet_IIA: Potential Energy Surface Fitting by Interatomic Interactions Attention Based on Transfer Learning Analysis.

Machine learning methods for fitting potential energy surfaces and molecular dynamics simulations are becoming increasingly popular due to their potentially high accuracy and savings in computational resources. However, existing application models often rely on basic architectures like artificial neural networks (ANNs) and multilayer perceptron (MLP), lagging behind cutting-edge technologies in the machine learning domain. Furthermore, the complexity of current machine learning frameworks leads to reduced interpretability and challenges for improvement.

Discovering SnB: a half-sandwich structure with double aromaticity and pathways to molecular machines.

Numerous boron-based molecular fluxional models, such as the Wankel motor, tank treads B and BC, and the Earth-Moon system BeB, have been widely recognized for their potential to develop molecular machines. From a series of tin-doped boron clusters SnB ( = 5-14), the half-sandwich structure SnB is found to possess high relative energy stability, and a HOMO-LUMO gap of 4.33 eV.

Declined nutrients stability shaped by water residence times in lakes and reservoirs under climate change.

Water quality stability in lakes and reservoirs is essential for drinking water safety and ecosystem health, especially given the frequent occurrence of extreme climate events. However, the relationship between water quality stability and water residence time (WRT) has not been well elucidated. In this study, we explored the relationship based on nitrogen (N) and phosphorus (P) concentrations data in 11 lakes and 49 reservoirs in the Yangtze-Huaihe River basin from 2010 to 2022.

The high electron mobility for spin-down channel of two-dimensional spin-polarized half-metallic ferromagnetic EuSiN monolayer.

The two-dimensional (2D) monolayer material MoSiN was successfully synthesized in 2020[Hong et al., Science 369, 670, (2020)], exhibiting a plethora of new phenomena and unusual properties, with good stability at room temperature. However, MAZ family monolayer materials involve primarily transition metal substitutions for M atoms.

Aromatic and magnetic properties in a series of heavy rare earth-doped Ge cluster anions.

A series of pentagonal bipyramidal anionic germanium clusters doped with heavy rare earth elements, (RE = Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu), have been identified at the PBE0/def2-TZVP level using density functional theory (DFT). Our findings reveal that the centrally doped pentagonal ring structure demonstrates enhanced stability and heightened aromaticity due to its uniform bonding characteristics and a larger charge transfer region. Through natural population analysis and spin density diagrams, we observed a monotonic decrease in the magnetic moment from Gd to Yb.

Maternal or Paternal Antibiotics? Intergenerational Transmission and Reproductive Toxicity in Zebrafish.

Despite the known direct toxicity of various antibiotics to aquatic organisms, the potential chronic impact through intergenerational transmission on reproduction remains elusive. Here, we exposed zebrafish to a mixture of 15 commonly consumed antibiotics at environmentally relevant concentrations (1 and 100 μg L) with a cross-mating design. A high accumulation of antibiotics was detected in the ovary (up to 904.

If we should remove internal fixation devices for rib fractures?

Background: Internal fixation for rib fractures has been widely carried out worldwide, and its surgical efficacy has been recognized. However, there is still controversy about whether implant materials need to be removed. At present, the research on this topic is still lacking at home and abroad.