Neighbor Regularized Bayesian Optimization for Hyperparameter Optimization

Bayesian Optimization (BO) is a common solution to search optimal hyperparameters based on sample observations of a machine learning model. Existing BO algorithms could converge slowly even collapse when the potential observation noise misdirects the optimization. In this paper, we propose a novel BO algorithm called Neighbor Regularized Bayesian Optimization (NRBO) to solve the problem. We first propose a neighbor-based regularization to smooth each sample observation, which could reduce the observation noise efficiently without any extra training cost. Since the neighbor regularization highly depends on the sample density of a neighbor area, we further design a density-based acquisition function to adjust the acquisition reward and obtain more stable statistics. In addition, we design a adjustment mechanism to ensure the framework maintains a reasonable regularization strength and density reward conditioned on remaining computation resources. We conduct experiments on the bayesmark benchmark and important computer vision benchmarks such as ImageNet and COCO. Extensive experiments demonstrate the effectiveness of NRBO and it consistently outperforms other state-of-the-art methods.Comment: Accepted by BMVC 202

Extreme Free Energy Stabilization of Taq DNA Polymerase

We have examined the chemical denaturations of the Klentaq and Klenow large-fragment domains of the Type 1 DNA polymerases from Thermus aquaticus (Klentaq) and Escherichia coli (Klenow) under identical solution conditions in order to directly compare the stabilization energetics of the two proteins. The high temperature stability of Taq DNA polymerase is common knowledge, and is the basis of its use in the polymerase chain reaction. This study, however, is aimed at understanding the thermodynamic basis for this high-temperature stability. Chemical denaturations with guanidine hydrochloride report a folding free energy (ΔG) for Klentaq that is over 20 kcal/mol more favorable than that for Klenow under the conditions examined. This difference between the stabilization free energies of a homologous mesophilic-thermophilic protein pair is significantly larger than generally observed. This is due in part to the fact that the stabilization free energy for Klentaq polymerase, at 27.5 kcal/ol, is one of the largest ever determined for a monomeric protein. Large differences in the chemical midpoints of the unfolding (Cm) and the dependences of the unfolding free energy on denaturant concentration in the transition region (m-value) between the two proteins are also observed. Measurements of the sedimentation coefficients of the two proteins in the native and denatured states report that both proteins approximately double in hydrodynamic size upon denaturation, but that Klentaq expands somewhat more than Klenow. © 2004 Wiley-Liss, Inc

Effect of thermal history on the deformation of non-metallic inclusions during plain strain compression

The deformation of inclusions in the steel was affected by the thermal history during the physical simulation of steel processing. After plain strain compression with a reduction of 30%, the average aspect ratio of inclusions in the steel sample cooled down to 1673 K from semi-solid state was 1.89, which was significantly higher than 1.29 in the steel sample heated persistently up to the same temperature. The mechanism was revealed by inclusion transformation

Effect of compression reduction on deformation of CaO‐CaS‐Al 2 O 3 ‐MgO inclusions in solid and semi‐solid steel

Plain strain deformation was performed on solid steel samples at 1473 K and semi‐solid samples at 1743 K. The deformation of inclusions under the reductions of 10%, 20%, and 30% was studied. In the solid steel deformed at 1473 K, the average aspect ratio of inclusions increased from 1.23 in the original slab to 2.07, 2.23, and 2.30 under the reduction of 10%, 20%, and 30%. The deformation of inclusions in the semi‐solid steel was hardly influenced by the reduction. The deformation of inclusions was much more in the solid steel than that in the semi‐solid steel in the current study. Inclusion deformation was explained by the difference of hardness between the inclusion phase and the steel matrix. Stress‐strain curves during deformations indicated that the semi‐solid steel matrix at 1743 K was much softer than the solid steel matrix at 1473 K. Compared to the composition of inclusions in the original slab, the CaS content of inclusions in steel samples deformed at 1473 K was higher, while it was lower in the samples deformed at 1743 K. The CaO content changed inversely. Inclusions in steel samples deformed at 1473 K were a little harder than those in steel samples deformed at 1743 K due to the thicker CaS shell formed in the outer layer. The composition transformation of inclusions was mainly caused by the change of the thermodynamic equilibrium between the steel matrix and inclusions at various temperatures. In the solid steel at 1473 K, the strain concentrated on the soft calcium aluminate phase, resulting in a higher deformation amount of inclusions. In the semi‐solid steel at 1743 K, the soft steel matrix deformed more than inclusions, leading in turn to a smaller deformation of inclusions

Spin Crossover in a Series of Non-Hofmann-Type Fe(II) Coordination Polymers Based on [Hg(SeCN)3]-; or [Hg(SeCN)4]2-; Building Blocks

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.inorgchem.1c00802.[EN] Self-assembly of [Hg(SeCN)(4)](2)-tetrahedral building blocks, iron(II) ions, and a series of bis-monodentate pyridyltype bridging ligands has afforded the new heterobimetallic Hg-II-Fe-II coordination polymers {Fe[Hg(SeCN)(3)](2)(4,4'-bipy)(2)}(n) (1), {Fe[Hg(SeCN)(4)](tvp)}(n) (2), {Fe[Hg(SeCN)(3)](2)(4,4'-azpy)(2)}(n) (3), {Fe[Hg(SeCN)(4)](4,4'-azpy)(MeOH)} n (4), {Fe[Hg(SeCN)(4)](3,3'- bipy)} n (5) and {Fe[Hg(SeCN)4](3,3'-azpy)}(n) (6) (4,4-bipy = 4,4'-bipyridine, tvp = trans-1,2-bis(4-pyridyl)ethylene, 4,4'-azpy = 4,4'-azobispyridine, 3,3-bipy = 3,3'bipyridine, 3,3'-azpy = 3,3'-azobispyridine). Single-crystal X-ray analyses show that compounds 1 and 3 display a two-dimensional robust sheet structure made up of infinite linear [(FeL)n]2n+ (L = 4,4'-bipy or 4,4'-azpy) chains linked by in situ formed {[Hg(L)(SeCN)(3)](2)}(2)-anionic dimeric bridges. Complexes 2 and 4-6 define three-dimensional networks with different topological structures, indicating, in combination with complexes 1 and 3, that the polarity, length, rigidity, and conformation of the bridging organic ligand play important roles in the structural nature of the products reported here. The magnetic properties of complexes 1 and 2 show the occurrence of temperature-and light-induced spin crossover (SCO) properties, while complexes 4-6 are in the high-spin state at all temperatures. The current results provide a new route for the design and synthesis of new SCO functional materials with non-Hofmann-type traditional structures.This work was supported by the Natural Science Foundation of China (21671121and 21773006), the Spanish Ministerio de Ciencia e Innovacion (MICINN) and FEDER funds (PID2019-106147GB-I00), and Unidad de Excelencia Maria de Maeztu (CEX2019-000919-M).Cao, T.; Valverde-Muñoz, FJ.; Duan, X.; Zhang, M.; Wang, P.; Xing, L.; Sun, F.... (2021). Spin Crossover in a Series of Non-Hofmann-Type Fe(II) Coordination Polymers Based on [Hg(SeCN)3]-; or [Hg(SeCN)4]2-; Building Blocks. Inorganic Chemistry. 60(15):11048-11057. https://doi.org/10.1021/acs.inorgchem.1c008021104811057601

Prognostic Value of CD44 and Its Isoforms in Advanced Cancer: A Systematic Meta-Analysis With Trial Sequential Analysis

Objective: Cancer stem cell marker CD44 and its variant isoforms (CD44v) may be correlated with tumor growth, metastasis, and chemo-radiotherapy resistance. However, the prognostic power of CD44 and CD44v in advanced cancer remains controversial. Therefore, the purpose of our study was to generalize the prognostic significance of these cancer stem cell markers in advanced cancer patients.Methods: Hazard ratios (HRs) with 95% confidence intervals (95% CIs) were calculated from multivariable analysis to assess the associations among CD44, CD44v6, and CD44v9 positivity and overall survival (OS), disease-free survival (DFS), progression-free survival (PFS), cancer-specific survival (CSS), and recurrence-free survival (RFS). Trial sequential analysis (TSA) was also conducted.Results: We included 15 articles that reported on 1,201 patients with advanced cancer (CD44: nine studies with 796 cases, CD44v6: three studies with 143 cases, and CD44v9: three studies with 262 cases). CD44 expression was slightly linked to worse OS (HR = 2.03, P = 0.027), but there was no correlation between CD44 expression and DFS, RFS, or PFS. Stratified analysis showed that CD44 expression was not correlated with OS at ≥5 years or OS in patients receiving adjuvant therapy. CD44v6 expression was not associated with OS. CD44v9 expression was closely associated with poor 5-years CSS in patients treated with chemo/radiotherapy (HR = 3.62, P < 0.001). However, TSA suggested that additional trials were needed to confirm these conclusions.Conclusions: CD44 or CD44v9 might be novel therapeutic targets for improving the treatment of advanced cancer patients. Additional prospective clinical trials are strongly needed across different cancer types

Encroachment order and spatial patterns of broad-leaf tree species in the naturalization of a Cunninghamia lanceolata plantation

Authors of the article state that the aim of this study was to understand the encroachment order, spatial patterns, interspecific associations, and species diversity of a Cunninghamia lanceolata plantation and to provide context for how to improve the spatial structure of C. lanceolata plantations. Their results show that the encroachment of broad-leaf trees into the C. lanceolata plantation followed a clear successional sequence of tree community assembly: intolerant tree species encroachment first, such as Alniphyllum fortunei and Liquidambar formosana, encroached; neutral tree species then encroachment, such as Daphniphyllum oldhamii and Schima superba, and shade-tolerant tree species encroachment last, such as Castanopsis eyrei and Castanopsis tibetana

Comparison of the Flow Field in a Slab Continuous Casting Mold between the Thicknesses of 180 mm and 250 mm by High Temperature Quantitative Measurement and Numerical Simulation

In the present work, the flow field in a slab continuous casting mold with thicknesses of 180 and 250 mm are compared using high temperature quantitative measurement and numerical simulation. The results of the numerical simulation are in agreement with those of the high temperature quantitative measurement, which verifies the accuracy and reliability of the numerical simulation. Under the same working conditions, the velocities near the mold surface with the thickness of 180 mm were slightly higher than those of the mold with the thickness of 250 mm. The flow pattern in the 180 mm thick mold maintains DRF more easily than that in 250 mm thick mold. The kinetic energy of the jet dissipates faster in the 250 mm thick mold than in the 180 mm mold. For double-roll flow (DRF), as the argon gas bubbles can be flushed into the deeper region under the influence of strong jets on both sides, the argon bubbles distribute widely in the mold. For single-roll flow (SRF), as the argon bubbles float up quickly after leaving the side holes, the bubble distribution is more concentrated in the width direction, which may cause violent interface fluctuation and slag entrainment. The fluctuation at the steel-slag interface in the mold with 180 mm thickness is greater than that in the mold with 250 mm thickness but less than 5 mm. The increase of mold thickness may lead to a decrease of the symmetry of the flow field in the thickness direction and uniformity of mold powder layer thickness. In summary, the steel throughput should be increased in the 250 mm thick mold compared with that in the 180 mm thick mold

Adaptive design of bus chassis using a design structure matrix to facilitate integration of new power sources

To meet the various demands for bus platforms tailored for the emerging new power sources, an adaptive design method is proposed for a bus chassis development using a design structure matrix. The structural feature parameters of the product modules are extracted and the corresponding design structure matrix is established to analyze structural correlations between modules. An adaptive design method process model is constructed following quantification of the design structure matrix. A digital matrix of the module interface is then built to characterize integration and interchangeability of functional modules. Reconfiguration of modules is conducted using the parent-child relationship premise so that the interface matrixes are well integrated. The adaptability of these products is subsequently improved by sharing dominant modules and replacement of local modules. Finally, the implementation of the proposed methodology is illustrated for a current bus chassis