Molecular modeling for physical property prediction

Multiscale modeling is becoming the standard approach for process study in a broader framework that promotes computer aided integrated product and process design. In addition to usual purity requirements, end products must meet new constraints in terms of environmental impact, safety of goods and people, specific properties. This chapter adresses the use of molecular modeling tools for the prediction of physical property usefull for chemical engineering practice

A Unified Framework of Constrained Regression

Generalized additive models (GAMs) play an important role in modeling and understanding complex relationships in modern applied statistics. They allow for flexible, data-driven estimation of covariate effects. Yet researchers often have a priori knowledge of certain effects, which might be monotonic or periodic (cyclic) or should fulfill boundary conditions. We propose a unified framework to incorporate these constraints for both univariate and bivariate effect estimates and for varying coefficients. As the framework is based on component-wise boosting methods, variables can be selected intrinsically, and effects can be estimated for a wide range of different distributional assumptions. Bootstrap confidence intervals for the effect estimates are derived to assess the models. We present three case studies from environmental sciences to illustrate the proposed seamless modeling framework. All discussed constrained effect estimates are implemented in the comprehensive R package mboost for model-based boosting.Comment: This is a preliminary version of the manuscript. The final publication is available at http://link.springer.com/article/10.1007/s11222-014-9520-

A taxonomy for emergency service station location problem

The emergency service station (ESS) location problem has been widely studied in the literature since 1970s. There has been a growing interest in the subject especially after 1990s. Various models with different objective functions and constraints have been proposed in the academic literature and efficient solution techniques have been developed to provide good solutions in reasonable times. However, there is not any study that systematically classifies different problem types and methodologies to address them. This paper presents a taxonomic framework for the ESS location problem using an operations research perspective. In this framework, we basically consider the type of the emergency, the objective function, constraints, model assumptions, modeling, and solution techniques. We also analyze a variety of papers related to the literature in order to demonstrate the effectiveness of the taxonomy and to get insights for possible research directions

Advanced LSTM: A Study about Better Time Dependency Modeling in Emotion Recognition

Long short-term memory (LSTM) is normally used in recurrent neural network (RNN) as basic recurrent unit. However,conventional LSTM assumes that the state at current time step depends on previous time step. This assumption constraints the time dependency modeling capability. In this study, we propose a new variation of LSTM, advanced LSTM (A-LSTM), for better temporal context modeling. We employ A-LSTM in weighted pooling RNN for emotion recognition. The A-LSTM outperforms the conventional LSTM by 5.5% relatively. The A-LSTM based weighted pooling RNN can also complement the state-of-the-art emotion classification framework. This shows the advantage of A-LSTM