Random fields representation over manifolds via isometric feature mapping‐based dimension reduction

Author(s):  
De‐Cheng Feng ◽  
Yan‐Ping Liang ◽  
Xiaodan Ren ◽  
Jie Li
2013 ◽  
Vol 33 (1) ◽  
pp. 76-79
Author(s):  
Jiamin LIU ◽  
Huiyan WANG ◽  
Xiaoli ZHOU ◽  
Fulin LUO

2020 ◽  
Vol 21 (S13) ◽  
Author(s):  
Ke Li ◽  
Sijia Zhang ◽  
Di Yan ◽  
Yannan Bin ◽  
Junfeng Xia

Abstract Background Identification of hot spots in protein-DNA interfaces provides crucial information for the research on protein-DNA interaction and drug design. As experimental methods for determining hot spots are time-consuming, labor-intensive and expensive, there is a need for developing reliable computational method to predict hot spots on a large scale. Results Here, we proposed a new method named sxPDH based on supervised isometric feature mapping (S-ISOMAP) and extreme gradient boosting (XGBoost) to predict hot spots in protein-DNA complexes. We obtained 114 features from a combination of the protein sequence, structure, network and solvent accessible information, and systematically assessed various feature selection methods and feature dimensionality reduction methods based on manifold learning. The results show that the S-ISOMAP method is superior to other feature selection or manifold learning methods. XGBoost was then used to develop hot spots prediction model sxPDH based on the three dimensionality-reduced features obtained from S-ISOMAP. Conclusion Our method sxPDH boosts prediction performance using S-ISOMAP and XGBoost. The AUC of the model is 0.773, and the F1 score is 0.713. Experimental results on benchmark dataset indicate that sxPDH can achieve generally better performance in predicting hot spots compared to the state-of-the-art methods.


2020 ◽  
Vol 22 (31) ◽  
pp. 17460-17471 ◽  
Author(s):  
Weiliang Shi ◽  
Tian Jia ◽  
Anyang Li

Two manifold learning methods, isometric feature mapping and locally linear embedding, are applied to the analysis of quasi-classical trajectories for multi-channel reaction NH+ + H2 → N + H3+/NH2+ + H.


TecnoLógicas ◽  
2010 ◽  
pp. 131
Author(s):  
Juliana Valencia-Aguirre ◽  
Genaro Daza-Santacoloma ◽  
Carlos D. Acosta ◽  
Germán Castellanos-Domínguez

En este trabajo se realiza una comparación de las principales técnicas de reducción de dimensión no lineal basadas en análisis por localidades, tales como: Locally linear embedding, Isometric feature mapping y Maximum variance unfolding. El estudio pretende determinar, bajo criterios objetivos, cuál de las técnicas consideradas conserva de mejor manera las propiedades locales de la variedad, y la estructura global de los datos de entrada al realizar un mapeo a un espacio de menor dimensión. Los métodos son especialmente analizados en aplicaciones de visualización. Las inmersiones obtenidas son evaluadas por medio de dos criterios: Error de Conservación de Vecindarios y Promedio de Vecinos Conservados. Para la validación experimental se utilizan bases de datos artificiales y reales que permiten confirmar visualmente la calidad de las inmersiones obtenidas. Con base en los resultados se observa que la técnica Maximum variance unfolding presenta inmersiones de mejor calidad, debido a que la técnica de optimización de este algoritmo preserva exactamente las distancias entre puntos cercanos en el espacio de baja dimensión, conservando la estructura global de la variedad analizada.


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