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101.
In the present article we propose the application of variants of the mutual information function as characteristic fingerprints of biomolecular sequences for classification analysis. In particular, we consider the resolved mutual information functions based on Shannon-, Rényi-, and Tsallis-entropy. In combination with interpretable machine learning classifier models based on generalized learning vector quantization, a powerful methodology for sequence classification is achieved which allows substantial knowledge extraction in addition to the high classification ability due to the model-inherent robustness. Any potential (slightly) inferior performance of the used classifier is compensated by the additional knowledge provided by interpretable models. This knowledge may assist the user in the analysis and understanding of the used data and considered task. After theoretical justification of the concepts, we demonstrate the approach for various example data sets covering different areas in biomolecular sequence analysis.  相似文献   
102.
Modeling and analysis of time series are important in applications including economics, engineering, environmental science and social science. Selecting the best time series model with accurate parameters in forecasting is a challenging objective for scientists and academic researchers. Hybrid models combining neural networks and traditional Autoregressive Moving Average (ARMA) models are being used to improve the accuracy of modeling and forecasting time series. Most of the existing time series models are selected by information-theoretic approaches, such as AIC, BIC, and HQ. This paper revisits a model selection technique based on Minimum Message Length (MML) and investigates its use in hybrid time series analysis. MML is a Bayesian information-theoretic approach and has been used in selecting the best ARMA model. We utilize the long short-term memory (LSTM) approach to construct a hybrid ARMA-LSTM model and show that MML performs better than AIC, BIC, and HQ in selecting the model—both in the traditional ARMA models (without LSTM) and with hybrid ARMA-LSTM models. These results held on simulated data and both real-world datasets that we considered.We also develop a simple MML ARIMA model.  相似文献   
103.
欧阳玉花  袁萍  贾向东  王小云  薛思敏 《物理学报》2013,62(8):84303-084303
以往关于雷声的研究都限于观测点雷声频域范围的探讨, 由于噪音和衰减因素的影响, 观测点的雷声频谱有很大失真. 针对在兰州地区观测的一次雷暴过程中的雷声信号, 利用数字信号处理技术,由观测点处的雷声音频信号得到频率谱,并对雷声频谱进行噪音分析; 然后结合声音在大气中传播的衰减理论, 分析了不同大气环境对声吸收的影响, 并推算出了声源附近的雷声频率谱. 关键词: 雷声频谱 信号处理 传播理论 峰值频率  相似文献   
104.
采用自适应核学习相关向量机方法, 结合形态学滤波和Kallergi分簇标准, 研究了乳腺X线图像中微钙化点簇的处理. 首先将微钙化点检测看作一个监督学习问题, 然后应用自适应核学习相关向量机作为分类器判断图像中每一个位置是否为微钙化点并采用形态学处理滤除干扰噪声, 最后对获得的微钙化点采用Kallergi标准进行分簇. 为提高运算速度, 在微钙化点检测时将整个图像分解为多个子图像并行运算, 实现了一种基于自适应核学习相关向量机的微钙化点簇快速处理方法. 实验结果和分析表明, 自适应核学习相关向量机方法算法性能优于相关向量机方法, 特别是实现的快速方法能进一步降低微钙化点簇的处理时间. 关键词: 乳腺X线图像 微钙化点簇 相关向量机 自适应核学习  相似文献   
105.
The reaction and spin dynamics of the photocleavage reaction of 2-chloro-2′-acetylnaphthalene were studied by time-resolved FT-EPR and transient absorption (TA) spectroscopy. The photocleavage reaction from both singlet and triplet states was observed by TA and EPR experiments, although the radical cleavage reaction in the excited triplet state is energetically unfavourable. This feature has been explained by the ionic cleavage reaction due to the electro-negativity of the chlorine atoms. The time-resolved FT-EPR spectra were similar to those observed in the bromine substituted compound, 2-BAN, reported in a previous paper. The origin of the electron spin polarization was assigned to the radical triplet pair mechanism (RTPM) and free radical pair mechanism (F-pair RPM) from analysis of the time profiles of the spin polarization.  相似文献   
106.
107.
The Schiff base compound (E)-N-{2-[(2-hydroxybenzylidene)amino]phenyl}benzenesulfonamide has been synthesized and characterized by IR, NMR and Uv-vis spectroscopies, and single-crystal X-ray diffraction technique. In addition, quantum chemical calculations employing density functional theory (DFT) method with the 6–311++G(d,p) basis set were performed to study the molecular, spectroscopic and some electronic structure properties of the title compound, and the results were compared with the experimental findings. There exists a good correlation between experimental and theoretical data. Enol-imine/keto-amine tautomerization mechanism was investigated in the gas phase and in solution phase using the polarizable continuum model (PCM) approximation. The energetic and thermodynamic parameters of the enol-imine?→?keto-amine transfer process show that the single proton exchange is thermodynamically unfavored both in the gas phase and in solution phase. However, the reverse reaction seems to be feasible with a low barrier height and is supported by negative values in enthalpy and free energy changes both in the gas phase and in solution phase. The solvent effect is found to be sizable with increasing polarity of the solvents for the reverse reaction. The predicted nonlinear optical properties of the compound are found to be much greater than those of urea.  相似文献   
108.
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a flexible water model is parameterised by force-matching to density functional theory-based molecular dynamics simulations. Static and dynamic properties of liquid water at ambient conditions are presented and the role of nuclear quantum effects, exchange-correlation functionals and dispersion corrections are discussed in regards to reproducing the experimental properties of liquid water.  相似文献   
109.
Most existing social learning models assume that there is only one underlying true state. In this work, we consider a social learning model with multiple true states, in which agents in different groups receive different signal sequences generated by their corresponding underlying true states. Each agent updates his belief by combining his rational self-adjustment based on the external signals he received and the influence of his neighbors according to their communication. We observe chaotic oscillation in the belief evolution, which implies that neither true state could be learnt correctly by calculating the largest Lyapunov exponents and Hurst exponents.  相似文献   
110.
The magnetic phase diagram of MnSi based on the detailed magneto‐heat capacity study is presented. It shows the A‐phase, a precursor to the formation of stable skyrmion lattice, along with the intermediate, helical, conical, ferromagnetic and paramagnetic phases. The field isotherms of specific heat in and around the transition temperature reveal the different magnetic modulations. The local minima represent the relatively low entropy state due to the formation of A‐phase as a precursor to the stable skyrmion lattice. The field‐induced second‐order phase transition is observed by melting the intermediate phase. The region of existence of first‐order phase transition is found to be, effectively, from helical to the intermediate phase. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   
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