Free energy surface reconstruction from umbrella samples using Gaussian process regression

We demonstrate how the Gaussian process regression approach can be used to efficiently reconstruct free energy surfaces from umbrella sampling simulations. By making a prior assumption of smoothness and taking account of the sampling noise in a consistent fashion, we achieve a significant improvement in accuracy over the state of the art in two or more dimensions or, equivalently, a significant cost reduction to obtain the free energy surface within a prescribed tolerance in both regimes of spatially sparse data and short sampling trajectories. Stemming from its Bayesian interpretation the method provides meaningful error bars without significant additional computation. A software implementation is made available on www.libatoms.org.

Automatic construction and natural-language description of nonparametric regression models

Copyright © 2014, Association for the Advancement of Artificial Intelligence (www.aaai.org). All rights reserved. This paper presents the beginnings of an automatic statistician, focusing on regression problems. Our system explores an open-ended space of statistical models to discover a good explanation of a data set, and then produces a detailed report with figures and natural- language text. Our approach treats unknown regression functions non- parametrically using Gaussian processes, which has two important consequences. First, Gaussian processes can model functions in terms of high-level properties (e.g. smoothness, trends, periodicity, changepoints). Taken together with the compositional structure of our language of models this allows us to automatically describe functions in simple terms. Second, the use of flexible nonparametric models and a rich language for composing them in an open-ended manner also results in state- of-the-art extrapolation performance evaluated over 13 real time series data sets from various domains.

First principles interatomic potential for tungsten based on Gaussian process regression

An accurate description of atomic interactions, such as that provided by first principles quantum mechanics, is fundamental to realistic prediction of the properties that govern plasticity, fracture or crack propagation in metals. However, the computational complexity associated with modern schemes explicitly based on quantum mechanics limits their applications to systems of a few hundreds of atoms at most. This thesis investigates the application of the Gaussian Approximation Potential (GAP) scheme to atomistic modelling of tungsten - a bcc transition metal which exhibits a brittle-to-ductile transition and whose plasticity behaviour is controlled by the properties of $\frac{1}{2} \langle 111 \rangle$ screw dislocations. We apply Gaussian process regression to interpolate the quantum-mechanical (QM) potential energy surface from a set of points in atomic configuration space. Our training data is based on QM information that is computed directly using density functional theory (DFT). To perform the fitting, we represent atomic environments using a set of rotationally, permutationally and reflection invariant parameters which act as the independent variables in our equations of non-parametric, non-linear regression. We develop a protocol for generating GAP models capable of describing lattice defects in metals by building a series of interatomic potentials for tungsten. We then demonstrate that a GAP potential based on a Smooth Overlap of Atomic Positions (SOAP) covariance function provides a description of the $\frac{1}{2} \langle 111 \rangle$ screw dislocation that is in agreement with the DFT model. We use this potential to simulate the mobility of $\frac{1}{2} \langle 111 \rangle$ screw dislocations by computing the Peierls barrier and model dislocation-vacancy interactions to QM accuracy in a system containing more than 100,000 atoms.

An improved method for the extraction of low molecular weight organic acids in variable charge soils

Due to specific adsorption to variable charge soils, low molecular weight organic acids (LMWOAs) have not been sufficiently extracted, even if common extractants, such as water and 0.1 M sodium hydroxide (NaOH), were employed. In this work, the method for extracting LMWOAs in soils with 0.1 M NaOH was improved for variable charge soils; e.g. 1.0 M potassium fluoride (KF) with pH 4.0 was applied as an extractant jointed with 0.1 M NaOH based on its stronger ability to change the electrochemical properties of variable charge soils by specific adsorption. With the proposed method, the recoveries of oxalic, tartaric, malic, citric and fumaric acids were increased from 83 4, 93 1, 22 2, 63 +/- 5 and 84 +/- 3% to 98 +/- 2, 100 +/- 2, 85 +/- 2, 90 +/- 2 and 89 +/- 2%, respectively, compared with NaOH alone. Simultaneously, the LMWOAs in Agri-Udic Ferrosol with field moisture were measured with a satisfactory result.

The forming of variable cross-section I-beams by hot rolling

A process is presented for the forming of variable cross-section I-beams by hot rolling. Optimized I-beams with variable cross-section offer a significant weight advantage over prismatic beams. By tailoring the cross-section to the bending moment experienced within the beam, around 30% of the material can be saved compared to a standard section. Production of such beams by hot rolling would be advantageous, as It combines high volume capacity with high material yields. Through controlled variation of the roll gap during multiple passes, beams with a variable cross-section have been created using shaped rolls similar to those used for conventional I-beam rolling. The process was tested experimentally on a small scale rolling mill, using plasticine as the modelling material. These results were then compared to finite element simulations of individual stages of the process conducted using Abaqus/Standard. Results here show that the process can successfully form a beam with a variable depth web. The main failure modes of the process, and the limitations on the achievable variations In geometry are also presented. Finally, the question of whether or not optimal beam geometries can be created by this process Is discussed. © 2011 Wiley-VCH Verlag GmbH & Co. KGaA. Weinheim.

Stocking models of Chinese mitten crab (Eriocheir japonica sinensis) in Yangtze lakes

The fanning of Chinese mitten crab, a quality aquatic product in China and neighbouring Asian countries, has been developing rapidly in China since last decade. It reached a total yield of 3.4 X 10(5) tonnes in 2002. Due to the successive over-stocking year after year, many lakes in the mid-lower Yangtze Basin, the main farming area, are under deterioration, leading to a reduction of crab yield and quality, and, subsequently, a loss of fanning profits. Aiming at a normal development of crab culture and the sustainable use of lakes, an annual investigation dealing with lake environmental factors in relation to stocked crab populations was carried out at 20 farms in 4 lakes. The results show that the submersed macrophyte biomass (B-Mac) is the key factor affecting annual crab yield (CY). Using the ratio of Secchi depth to mean depth (Z(SD)/Z(M)), an easily measured parameter closely correlated to BMac, as driving variable, 10 regression models of maximal crab yields were generated (r(2) ranging 0.49-0.81). Based on the theory of MSY (Maximum Sustainable Yield), in combination with body-weight (BW) and recapture rate (RR) of adult crabs, a general optimal stocking model was eventually formulated. All models are simple and easy to operate. Comments on their applications and prospects are given in brief. (c) 2006 Elsevier B.V. All rights reserved.

Construction and characterization of a novel recombinant single-chain variable fragment antibody against White Spot Syndrome Virus from shrimp

An antibody phage display library against White Spot Syndrome Virus (WSSV) was constructed. After four rounds of panning against WSSV, 192 out of 480 clones displayed WSSV binding activity. One of the positive clones, designated A1, had relatively higher activity specifically binding to WSSV A1-soluble, single-chain fragment variable (scFv) antibody has an affinity constant (K-aff) of 2.02 +/- 0.42 x 10(9) M-1. Dot blot assays showed that A1-soluble scFv could detect WSSV directly from shrimp hemolymph after 24-h feeding infection by WSSV. A1 scFv has potential for the development of a cheap, simple and sensitive diagnostic kit for WSSV in the field. (C) 2003 Elsevier Science B.V. All rights reserved.

A 1,000 Frames/s Programmable Vision Chip with Variable Resolution and Row-Pixel-Mixed Parallel Image Processors

A programmable vision chip with variable resolution and row-pixel-mixed parallel image processors is presented. The chip consists of a CMOS sensor array, with row-parallel 6-bit Algorithmic ADCs, row-parallel gray-scale image processors, pixel-parallel SIMD Processing Element (PE) array, and instruction controller. The resolution of the image in the chip is variable: high resolution for a focused area and low resolution for general view. It implements gray-scale and binary mathematical morphology algorithms in series to carry out low-level and mid-level image processing and sends out features of the image for various applications. It can perform image processing at over 1,000 frames/s (fps). A prototype chip with 64 x 64 pixels resolution and 6-bit gray-scale image is fabricated in 0.18 mu m Standard CMOS process. The area size of chip is 1.5 mm x 3.5 mm. Each pixel size is 9.5 mu m x 9.5 mu m and each processing element size is 23 mu m x 29 mu m. The experiment results demonstrate that the chip can perform low-level and mid-level image processing and it can be applied in the real-time vision applications, such as high speed target tracking.

New type of multimode-interference-type thermo-optic variable optical attenuator

A thermo-optic variable optical attenuator (VOA) based on a Mach-Zehnder interferometer and multimode-interference coupler is fabricated. Not a single-mode but a multimode waveguide is used as the input and output structures of the optical field, which greatly reduces the coupling loss of the VOA with a normal single-mode fiber. The insertion loss of the fabricated VOA is 2.52 to 2.82 dB at the wavelength of 1520 to 1570 nm. The polarization dependent loss is 0.28 to 0.45 dB at the same wavelength range. Its maximum attenuation range is up to 26.3 dB when its power consumption is 369 mW. The response frequency of the fabricated VOA is about 10 kHz. (C) 2004 Society of Photo-Optical Instrumentation Engineers.

Thermo-optic variable optical attenuator with low power consumption fabricated on silicon-on-insulator by anisotropic chemical etching

A thermo-optic Mach-Zehnder (MZ) variable optical attenuator based on silicon waveguides with a large cross section was designed and fabricated on silicon-on-insulator (SOI) wafer. Multimode interferometers were used as power splitters and combiners in the MZ structure. In order to achieve a smooth interface, anisotropic chemical etching of silicon was used to fabricate the waveguides. Isolating grooves were introduced to reduce power consumption and device length. The device has a low power consumption of 210 mW and a response time of 50 mus. (C) 2004 Society of Photo-Optical Instrumentation Engineers.

Influence of thermal isolating grooves on the performance of the Mach-Zehnder interferometer-type thermo-optic variable optical attenuator

Two types of silicon-on-insulator thermo-optic variable optical attenuators (VOAs) based on a Mach-Zehnder interferometer and a multimode-interference coupler are fabricated, one with thermal isolating grooves to improve heating efficiency and the other without Comparison of optical and electrical properties, such as insertion losses, the maximum attenuation levels and the corresponding power consumptions, and the response times, is carried out between the two types of VOAs. The comparison results Indicate that use of thermal isolating grooves leads to better values for most characteristics and is an effective way to improve the performance of Mach-Zehnder interferometer-type thermo-optic devices. (c) 2005 Society of Photo-Optical Instrumentation Engineers.

Silicon-on-insulator thermo-optic variable attenuator module with fast response

A thermo-optic variable optical attenuator module composed of a silicon-on-insulator attenuator chip and driving circuit was designed and fabricated. The module exhibited a maximum attenuation of 21.8 dB and a response time of 10 mu s. (c) 2005 Society of Photo-Optical Instrumentation Engineers.

Low power-consumption and high response frequency thermo-optic variable optical Attenuators based on silicon-on-insulator materials

A novel silicon-on-insulator thermo-optic variable optical attenuator with isolated grooves based on a multimode interference coupler principle is fabricated by the inductive coupled plasma etching technology. The maximum fibre-to-fibre insertion loss is lower than 2.2 dB, the dynamic attenuation range is from 0 to 30 dB in the wavelength range 1500-1600 nm, and the maximum power consumption is only 140 mW. The response frequency of the fabricated variable optical attenuator is about 30 kHz. Compared to the variable optical attenuator without isolated grooves, the maximum power consumption decreases more than 220 mW, and the response frequency rises are more than 20 kHz.

Silicon-on-insulator based electro-optic variable optical attenuator with a series structure

An electro-optic variable optical attenuator in silicon-on-insulator is designed and fabricated. A series Structure is used to improve the device efficiency Compared to the attenuator in the single p-i-n diode Structure in the same modulating length, the attenuation range of the device in the series structure improves 2-3 times in the same injecting current density, while the insertion loss is not affected. The maximum dynamic attenuation of the device is greater than 30 dB. The response frequency is obtained to be about 2 MHz.