Overcoming the barrier of orbital-free density functional theory for molecular systems using deep learning.

Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is limited by the kinetic energy density functional, which is notoriously hard to approximate for non-periodic molecular systems. Here we propose M-OFDFT, an OFDFT approach capable of solving molecular systems using a deep learning functional model. We build the essential non-locality into the model, which is made affordable by the concise density representation as expansion coefficients under an atomic basis. With techniques to address unconventional learning challenges therein, M-OFDFT achieves a comparable accuracy to Kohn-Sham DFT on a wide range of molecules untouched by OFDFT before. More attractively, M-OFDFT extrapolates well to molecules much larger than those seen in training, which unleashes the appealing scaling of OFDFT for studying large molecules including proteins, representing an advancement of the accuracy-efficiency trade-off frontier in quantum chemistry.

3D printing monetite-coated Ti-6Al-4V surface with osteoimmunomodulatory function to enhance osteogenesis.

Titanium and its alloys are widely used in orthopedic implant surgery due to their good mechanical properties and biocompatibility. Recent studies have shown that the healing process of fractures involve not only the calcification of osteoblasts but also the regulation of the immune system. The functionalization of titanium surface coatings is one of the most important methods for solving implant failures. In this study, monetite (CaHPO4) was coated on the Ti-6Al-4V porous scaffold by hydrothermal method. SEM, XRD and EDS were used to characterize the morphology, phase constitutes, elemental content of the coating, respectively. The results indicated that a well bonded and uniformly distributed monetite coating obtained, and the degradation performance and Ca2+ release of the surface coating were also studied. In terms of biology, live/dead staining and CCK8 methods showed the coating had good biocompatibility and BMSCs can adhere and proliferate on the surface. Flow cytometry and ELISA indicated that the surface monetite-coating had good anti-inflammatory properties. Through RNA-seq analysis, it was shown in KEGG that the osteoclast-related pathway was inhibited. In vitro, monetite induced osteogenic gene expression in BMSCs and inhibited the activity of osteoclasts. In vivo experiments showed that the monetite-coating increased bone formation. In summary, monetite-coating can effectively promote the osteogenesis in BMSCs, which may be achieved through bone immune regulation.

Detection of magneto-optical Kerr signals via weak measurement with frequency pointer.

Detection of the magneto-optical Kerr effect with high precision is of great significance but has challenges in the field of magnetic physics and spintronic devices. Kerr rotation angle and Kerr ellipticity always coexist and are difficult to distinguish, which jointly determines the light intensity received by the detector and limits the improvement of measurement precision. In this Letter, a nonlinear weak measurement scheme for magneto-optical Kerr signals with a frequency pointer is proposed. The Kerr rotation and Kerr ellipticity can be separately detected by constructing different pre-selections and choosing the appropriate coupling strength. Moreover, two signals obtained through the weak measurement scheme have higher precision and signal-to-noise ratio compared with the standard polarimetry scheme. Our method may have important applications in the field of magneto-optic parameters measurement or magnetic sensors.