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| 1 | Artificial intelligence in drug design显示文摘Thanks to the fast improvement of the computing power and the rapid development of the computational chemistry and biology,the computer-aided drug design techniques have been successfully applied in almost every stage of the drug discovery and development pipeline to speed up the process of research and reduce the cost and risk related to preclinical and clinical trials.Owing to the development of machine learning theory and the accumulation of pharmacological data, the artificial intelligence(AI) technology, as a powerful data mining tool, has cut a figure in various fields of the drug design, such as virtual screening,activity scoring, quantitative structure-activity relationship(QSAR) analysis, de novo drug design, and in silico evaluation of absorption, distribution, metabolism, excretion and toxicity(ADME/T) properties. Although it is still challenging to provide a physical explanation of the AI-based models, it indeed has been acting as a great power to help manipulating the drug discovery through the versatile frameworks. Recently, due to the strong generalization ability and powerful feature extraction capability,deep learning methods have been employed in predicting the molecular properties as well as generating the desired molecules,which will further promote the application of AI technologies in the field of drug design. | Feisheng Zhong Jing Xing Xutong Li Xiaohong Liu Zunyun Fu Zhaoping Xiong Dong Lu Xiaolong Wu Jihui Zhao Xiaoqin Tan Fei Li Xiaomin Luo Zhaojun Li Kaixian Chen Mingyue Zheng Hualiang Jiang | 2018 | Science China(Life Sciences)2018，61，10： | 10 |
| 2 | Solid-state foaming of isotactic polypropylene and its composites with spherical or fibrous poty (butylenes terephthalate) 显示文摘 | Luo Yiwei Xin Chunling Yang Zhaoping | 2015 | Jour- nal of Applied Polymer Science2015，132，15： | 1 |
| 3 | Thermal Characteristics of Hyperaccumulator and Fate of Heavy Metals during Thermal Treatment of Sedum plumbizincicola显示文摘 | Daoxu Zhong Zhaoping Zhong Longhua Wu Hui Xue Zuwei Song Yongming Luo | 2015 | International Journal of Phytoremediation2015，，8： | 1 |
| 4 | Interactions of biomass components during pyrolysis: A TG-FTIR study显示文摘 | Qian Liu Zhaoping Zhong Shurong Wang Zhongyang Luo | 2010 | Journal of Analytical and Applied Pyrolysis2010，，2： | 1 |
| 5 | High entropy ultra-high temperature ceramic thermal insulator(Zr_(1/5)Hf_(1/5)Nb_(1/5)Ta_(1/5)Ti_(1/5))C with controlled microstructure and outstanding properties显示文摘Due to advancements of hypersonic vehicles,ultra-high temperature thermal insulation materials are urgently requested to shield harsh environment with superhigh heat flux.Toward this target,ultra-high temperature ceramics(UHTCs)are the only choice due to their excellent capability at ultra-high temperatures.We herein report a novel highly porous high entropy(Zr_(1/5)Hf_(1/5)Nb_(1/5)Ta_(1/5)Ti_(1/5))C fabricated by foam-gelcasting-freeze drying technology combined with in-situ pressureless reaction sintering.The porous(Zr_(1/5)Hf_(1/5)Nb_(1/5)Ta_(1/5)Ti_(1/5))C exhibited ultra-high porosity of 86.4%-95.9%,as well as high strength and low thermal conductivity of 0.70–11.77 MPa and 0.164–0.239 W/(m·K),respectively.Specifically,Si C sintering additive only locates at the pit of the surface of sintering neck between UHTC grains,and there is no secondary phase or intergranular film at the grain boundary.Besides,the oxidation resistance of high entropy carbide powders is greatly improved compared with that of the mixed five carbide powders.This work clearly highlights the merits of highly porous high entropy(Zr_(1/5)Hf_(1/5)Nb_(1/5)Ta_(1/5)Ti_(1/5))C as an ultra-high temperature thermal insulation material. | Zhuojie Shao Zhen Wu Luchao Sun Xianpeng Liang Zhaoping Luo Haikun Chen Junning Li Jingyang Wang | 2022 | Journal of Materials Science & Technology2022，，24： | 1 |
| 6 | Facing small and biased data dilemma in drug discovery with enhanced federated learning approaches显示文摘Artificial intelligence(AI)models usually require large amounts of high-quality training data,which is in striking contrast to the situation of small and biased data faced by current drug discovery pipelines.The concept of federated learning has been proposed to utilize distributed data from different sources without leaking sensitive information of the data.This emerging decentralized machine learning paradigm is expected to dramatically improve the success rate of AI-powered drug discovery.Here,we simulated the federated learning process with different property and activity datasets from different sources,among which overlapping molecules with high or low biases exist in the recorded values.Beyond the benefit of gaining more data,we also demonstrated that federated training has a regularization effect superior to centralized training on the pooled datasets with high biases.Moreover,different network architectures for clients and aggregation algorithms for coordinators have been compared on the performance of federated learning,where personalized federated learning shows promising results.Our work demonstrates the applicability of federated learning in predicting drug-related properties and highlights its promising role in addressing the small and biased data dilemma in drug discovery. | Zhaoping Xiong Ziqiang Cheng Xinyuan Lin Chi Xu Xiaohong Liu Dingyan Wang Xiaomin Luo Yong Zhang Hualiang Jiang Nan Qiao Mingyue Zheng | 2022 | Science China(Life Sciences)2022，65，3： | 1 |
| 7 | A grain-size-dependent structure evolution in gradient-structured(GS) Ni under tension显示文摘This work outlines an experimental investigation of grain-size-dependent structure evolution under tension in nickel with a grain size gradient.Two opposite and competing processes,grain refinement and coarsening,were examined within one specimen,due to the widely ranging grain size in gradient-structured(GS)Ni.A tensioninduced minimum grain size of approximately 280 nm was determined in GS Ni,which is comparable to those obtained by severe plastic deformation processes.The minimum grain size was phenomenologically explained using a dislocation model.Below the minimum grain size,the Ni’s grain coarsening ability peaked at approximately 50 nm and progressively decreased with decreasing grain size,showing an inverse grain-size-dependent coarsening tendency.Moreover,this inverse grain coarsening behavior was related to a transition in the deformation mechanism,through which the deformation process was accommodated more by partial dislocation than by full dislocation below a critical grain size.This was confirmed by observation of the microstructure and low temperature tensile testing results.This work demonstrates a high-throughput strategy for exploring the minimum grain size and grain-size-dependent coarsening in metals. | Yan Lin Jie Pan Zhaoping Luo Yunli Lu Ke Lu Yi Li | 2020 | Nano Materials Science2020，2，1： | 1 |
| 8 | Slurry-like hybrid electrolyte with high lithium-ion transference number for dendrite-free lithium metal anode显示文摘Lithium metal anode is regarded as the ultimate choice for next-generation energy storage systems,due to the lowest negative electrochemical potential and super high theoretical specific capacity.However,the growth of lithium dendrite during the cycling process is still one of the most critical bottlenecks for its application.In this work,a slurry-like hybrid electrolyte is proposed towards the application for lithium metal anode,which is composed of a liquid electrolyte part and a nanometric silane-Al2O3 particle part.The hybrid electrolyte shows high ionic conductivity(3.89×10-3 S cm-1 at 25℃)and lithium-ion transference number(0.88).Especially,the resistance of hybrid electrolyte decreases compared to that of liquid electrolyte,while the viscosity of hybrid electrolyte increases.It is demonstrated that the hybrid electrolyte can effectively suppress the growth of lithium dendrite.Stable cycling of Li/Li cells at a current density up to 1 mA cm-2 is possible.The hybrid electrolyte helps to uniform the lithium ion flux inside the battery and partly comes from the formation of a rigid and highly conductive hybrid interfacial layer on the surface of lithium metal.This work not only provides a fresh way to stabilize lithium metal anode but also sheds light on further research for electrolyte optimization and design of lithium metal battery system. | Hewei Xu Ying He Zibo Zhang Junli Shi Pingying Liu Ziqi Tian Kan Luo Xiaozhe Zhang Suzhe Liang Zhaoping Liu | 2020 | Journal of Energy Chemistry2020，29，9： | 1 |
| 9 | Effects of Ti additive on the structure and electrochemical performance of LiMnPO 4 cathode material显示文摘 | Laifen Qin Yonggao Xia Hailiang Cao Linjun Luo Qian Zhang Lipeng Chen Zhaoping Liu | 2014 | Electrochimica Acta2014，，： | 1 |
| 10 | Molecular phylogeny of European and African Barbus and their West Asian relatives in the Cyprininae(Teleostei:Cypriniformes)and orogenesis of the Qinghai-Tibetan Plateau显示文摘The phylogenetic relationships of European and African Barbus and their West Asian relatives in Cyprininae remain largely unresolved.Consequently,little is known about the drivers of their evolution,including the possible association of uplifting of the Qinghai-Tibetan Plateau(QTP)with the early divergence of the subfamily.We use complete sequence data of the mitochondrial DNA gene encoding the protein cytochrome b(Cytb)to hypothesize the phylogeny of 85 species belonging to 47 genera in the Cyprininae plus 6 species from the Leuciscinae.We employ 6 other species from Cypriniformes as outgroup taxa and estimate divergence times.Our results indicate that European Barbus sensu stricto lineage including Aulopyge shares a common ancestor with specialized and highly specialized schizothoracins and the genera Cyprinion and Scaphiodonichtys.The common ancestor appears to have originated in the Qinghai-Tibetan Plateau(QTP)region about 19.4–17.8 Ma.Barbus sensu stricto lineage appears to have originated about 16.6–15.5 Ma.Small to medium sized African Barbus sensu lato appear to have had an Oriental origin about 19.1–15.3 Ma and are closely related to Asian Puntius.West Asian Carasobarbus lineage including large African Barbus sensu lato might have originated about 9.94 Ma,also in Oriental Realm and has a close relationship to Asian Neolissochilus and Tor.The large-sized Barbus sensu lato appear to have diverged from Carasobarbus about 7.7 Ma.Finally,the Cyprininae appear to have radiated rapidly into nine lineages and many sublineages from about 27.8 to 17.8 Ma,close to the time of the second-stage tectonic movements of the QTP.Our analyses provide evidence that the uplifting of the QTP drove early diversification of the Cyprininae.Our extensive sampling of species involving all of the important areas results in clear evolutionary scenario for the Cyprininae. | WANG Jing WU XiaoYun CHEN ZiMing YUE ZhaoPing MA Wei CHEN ShanYuan XIAO Heng MURPHY Robert W ZHANG YaPing ZAN RuiGuang LUO Jing | 2013 | Chinese Science Bulletin2013，58，31： | 0 |
| 11 | A gate-tunable artificial synapse based on vertically assembled van der Waals ferroelectric heterojunction显示文摘Memtransistor,a multi-terminal device that combines both the characteristics of a memristor and a transistor,has been intensively studied in two-dimensional layered materials(2 DLM),which show potential for applications in such as neuromorphic computation.However,while often based on the migration of ions or atomic defects in the conduction channels,performances of memtransistors suffer from the poor reliability and tunability.Furthermore,those known 2 DLM-based memtransistors are mostly constructed in a lateral manner,which hinders the further increasing of the transistor densities per area.Until now,fabricating non-atomic-diffusion based memtransistors with vertical structure remains challenging.Here,we demonstrate a vertically-integrated ferroelectric memristor by hetero-integrating the 2 D ferroelectric materials CuInP_(2)S_(6)(CIPS)into a graphite/CuInP_(2)S_(6)/MoS_(2)vertical heterostructure.Memristive behaviour and multi-level resistance states were realized.Essential synaptic behaviours including excitatory postsynaptic current,paired-pulse-facilitation,and spike-amplitude-dependent plasticity are successfully mimicked.Moreover,by applying a gate potential,the memristive behaviour and synaptic features can be effectively gate tuned.Our findings pave the way for the realization of novel gate-tunable ferroelectric synaptic devices with the capability to perform complex neural functions. | Yaning Wang Wanying Li Yimeng Guo Xin Huang Zhaoping Luo Shuhao Wu Hai Wang Jiezhi Chen Xiuyan Li Xuepeng Zhan Hanwen Wang | 2022 | Journal of Materials Science & Technology2022，，33： | 0 |
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