Evaluating boundary dependent errors in QM/MM simulations.

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations provide a powerful tool for studying chemical reactions, especially in complex biochemical systems. In most works to date, the quantum region is kept fixed throughout the simulation and is defined in an ad hoc way based on chemical intuition and available computational resources. The simulation errors associated with a given choice of the quantum region are, however, rarely assessed in a systematic manner. Here we study the dependence of two relevant quantities on the QM region size: the force error at the center of the QM region and the free energy of a proton transfer reaction. Taking lysozyme as our model system, we find that in an apolar region the average force error rapidly decreases with increasing QM region size. In contrast, the average force error at the polar active site is considerably higher, exhibits large oscillations and decreases more slowly, and may not fall below acceptable limits even for a quantum region radius of 9.0 A. Although computation of free energies could only be afforded until 6.0 A, results were found to change considerably within these limits. These errors demonstrate that the results of QM/MM calculations are heavily affected by the definition of the QM region (not only its size), and a convergence test is proposed to be a part of setting up QM/MM simulations.

Identification of damping: Part 4, error analysis

In previous papers (S. Adhikari and J. Woodhouse 2001 Journal of Sound and Vibration 243, 43-61; 63-88; S. Adhikari and J. Woodhouse 2002 Journal of Sound and Vibration 251, 477-490) methods were proposed to obtain the coefficient matrix for a viscous damping model or a non-viscous damping model with an exponential relaxation function, from measured complex natural frequencies and modes. In all these works, it has been assumed that exact complex natural frequencies and complex modes are known. In reality, this will not be the case. The purpose of this paper is to analyze the sensitivity of the identified damping matrices to measurement errors. By using numerical and analytical studies it is shown that the proposed methods can indeed be expected to give useful results from moderately noisy data provided a correct damping model is selected for fitting. Indications are also given of what level of noise in the measured modal properties is needed to mask the true physical behaviour.

Bias-free identification of a linear model-predictive steering controller from measured driver steering behavior

Recent developments in modeling driver steering control with preview are reviewed. While some validation with experimental data has been presented, the rigorous application of formal system identification methods has not yet been attempted. This paper describes a steering controller based on linear model-predictive control. An indirect identification method that minimizes steering angle prediction error is developed. Special attention is given to filtering the prediction error so as to avoid identification bias that arises from the closed-loop operation of the driver-vehicle system. The identification procedure is applied to data collected from 14 test drivers performing double lane change maneuvers in an instrumented vehicle. It is found that the identification procedure successfully finds parameter values for the model that give small prediction errors. The procedure is also able to distinguish between the different steering strategies adopted by the test drivers. © 2006 IEEE.

Spoken Dialog Challenge 2010: Comparison of live and control test results

The Spoken Dialog Challenge 2010 was an exercise to investigate how different spoken dialog systems perform on the same task. The existing Let's Go Pittsburgh Bus Information System was used as a task and four teams provided systems that were first tested in controlled conditions with speech researchers as users. The three most stable systems were then deployed to real callers. This paper presents the results of the live tests, and compares them with the control test results. Results show considerable variation both between systems and between the control and live tests. Interestingly, relatively high task completion for controlled tests did not always predict relatively high task completion for live tests. Moreover, even though the systems were quite different in their designs, we saw very similar correlations between word error rate and task completion for all the systems. The dialog data collected is available to the research community. © 2011 Association for Computational Linguistics.

N-best error simulation for training spoken dialogue systems

A recent trend in spoken dialogue research is the use of reinforcement learning to train dialogue systems in a simulated environment. Past researchers have shown that the types of errors that are simulated can have a significant effect on simulated dialogue performance. Since modern systems typically receive an N-best list of possible user utterances, it is important to be able to simulate a full N-best list of hypotheses. This paper presents a new method for simulating such errors based on logistic regression, as well as a new method for simulating the structure of N-best lists of semantics and their probabilities, based on the Dirichlet distribution. Off-line evaluations show that the new Dirichlet model results in a much closer match to the receiver operating characteristics (ROC) of the live data. Experiments also show that the logistic model gives confusions that are closer to the type of confusions observed in live situations. The hope is that these new error models will be able to improve the resulting performance of trained dialogue systems. © 2012 IEEE.

Empathy for pain involves the affective but not sensory components of pain.

Our ability to have an experience of another's pain is characteristic of empathy. Using functional imaging, we assessed brain activity while volunteers experienced a painful stimulus and compared it to that elicited when they observed a signal indicating that their loved one--present in the same room--was receiving a similar pain stimulus. Bilateral anterior insula (AI), rostral anterior cingulate cortex (ACC), brainstem, and cerebellum were activated when subjects received pain and also by a signal that a loved one experienced pain. AI and ACC activation correlated with individual empathy scores. Activity in the posterior insula/secondary somatosensory cortex, the sensorimotor cortex (SI/MI), and the caudal ACC was specific to receiving pain. Thus, a neural response in AI and rostral ACC, activated in common for "self" and "other" conditions, suggests that the neural substrate for empathic experience does not involve the entire "pain matrix." We conclude that only that part of the pain network associated with its affective qualities, but not its sensory qualities, mediates empathy.

Thermo-optical characterization of fluorescent rhodamine B based temperature-sensitive nanosensors using a CMOS MEMS micro-hotplate

A custom designed microelectromechanical systems (MEMS) micro-hotplate, capable of operating at high temperatures (up to 700 C), was used to thermo-optically characterize fluorescent temperature-sensitive nanosensors. The nanosensors, 550 nm in diameter, are composed of temperature-sensitive rhodamine B (RhB) fluorophore which was conjugated to an inert silica sol-gel matrix. Temperature-sensitive nanosensors were dispersed and dried across the surface of the MEMS micro-hotplate, which was mounted in the slide holder of a fluorescence confocal microscope. Through electrical control of the MEMS micro-hotplate, temperature induced changes in fluorescence intensity of the nanosensors was measured over a wide temperature range. The fluorescence response of all nanosensors dispersed across the surface of the MEMS device was found to decrease in an exponential manner by 94%, when the temperature was increased from 25 C to 145 C. The fluorescence response of all dispersed nanosensors across the whole surface of the MEMS device and individual nanosensors, using line profile analysis, were not statistically different (p < 0.05). The MEMS device used for this study could prove to be a reliable, low cost, low power and high temperature micro-hotplate for the thermo-optical characterisation of sub-micron sized particles. The temperature-sensitive nanosensors could find potential application in the measurement of temperature in biological and micro-electrical systems. The Authors. © 2013 Published by Elsevier B.V. All rights reserved.