Hyper-parameter optimization of multiple machine learning algorithms for molecular property prediction using hyperopt library

Due to outstanding performance in cheminformatics,machine learning algorithms have been increasingly used to mine molecular properties and biomedical big data.The performance of machine learning models is known to critically depend on the selection of the hyper-parameter configuration.However,many studies either explored the optimal hyper-parameters per the grid searching method or employed arbitrarily selected hyper-parameters,which can easily lead to achieving a suboptimal hyper-parameter configuration.In this study,Hyperopt library embedding with the Bayesian optimization is employed to find optimal hyper-parameters for different machine learning algorithms.Six drug discovery datasets,including solubility,probe-likeness,h ERG,Chagas disease,tuberculosis,and malaria,are used to compare different machine learning algorithms with ECFP6 fingerprints.This contribution aims to evaluate whether the Bernoulli Na?ve Bayes,logistic linear regression,Ada Boost decision tree,random forest,support vector machine,and deep neural networks algorithms with optimized hyper-parameters can offer any improvement in testing as compared with the referenced models assessed by an array of metrics including AUC,F1-score,Cohen’s kappa,Matthews correlation coefficient,recall,precision,and accuracy.Based on the rank normalized score approach,the Hyperopt models achieve better or comparable performance on 33 out 36 models for different drug discovery datasets,showing significant improvement achieved by employing the Hyperopt library.The open-source code of all the 6 machine learning frameworks employed in the Hyperopt python package is provided to make this approach accessible to more scientists,who are not familiar with writing code.

Development Mode of Urban Grassroots Libraries under the Background of Lifelong Learning:Inspiration from Idea Stores in London

The urban grass-roots library is an important part of the public cultural service system,and also a place to carry out national reading and lifelong learning,which is of great significance to the construction of a learning society.In this paper,the development and evolution of urban grassroots libraries in China are reviewed,and the current situation and usage issues of grassroots libraries in Beijing are analyzed.Moreover,the development strategy of idea stores in London,UK is studied,and characteristics are summarized,and possible references are sought.In the new era,urban grassroots libraries should integrate into communities with multiple functions and play a more sufficient role in public education,learning and training,and other aspects.

A Test Items Knowledge Library System for Adaptive Learning

A test items knowledge library system of for adaptive learning is proposed in this paper. The first step is to carry out the quantity and quality analysis of the test items by using the Bloom＇s revised taxonomy and scale anchoring respectively to produce the characteristics for test items. A smoothing method of arbitrary anchoring revised from scale anchoring is first proposed to make tests more accurate in distinguishing test levels. In addition, raised three dimensional indicators based on the Bloom＇s revised taxonomy are adopted to validate test contents and therefore it concretely describes the examining function of items. The items obtained have the precise and concrete properties; an item knowledge library is therefore constructed combining teaching materials and items using the technologies of ontology and knowledge management. Finally, a knowledge library system of test items is established to achieve the purpose of adaptive learning for learners.

Generation and Simulation of Basic Maneuver Action Library for 6-DOF Aircraft by Reinforcement Learning

The development of modern air combat requires aircraft to have certain intelligent decision-making ability.In some of the existing solutions,the automatic control of aircraft is mostly composed of the upper mission decision and the lower control system.Although the underlying PID(Proportional Integral Derivative)based controller has a good performance in stable conditions,it lacks stability in complex environments.So,we need to design a new system for the problem of aircraft decision making.Studies have shown that the behavior of an aircraft can be viewed as a combination of several basic maneuvers.The establishment of aircraft basic motion library will effectively reduce the difficulty of upper aircraft control.Given the good performance of reinforcement learning to solve the problem with continuous action space,in this paper,reinforcement learning is used to control the aircraft’s rod and rudder to generate a basic maneuver action library,and the flight of the aircraft under the 6 degrees of freedom(6-DOF)simulation engine is effectively controlled.The simulation results verify the feasibility of the method on a visual simulation platform.

Enhancement of students' learning with mobile devices: Taking librarian-faculty collaboration in SJTU as an example

Purpose： This paper presents an innovative program of Shanghai Jiao Tong University Library which aims to help engineering students to make use of mobile devices to improve their learning efficiency. Design/methodology/approach： Information literacy training and course learning resources were integrated into students＇ learning process. Surveys on students＇ learning with the touch pads were conducted to help evaluate the program＇s effectiveness. Findings： Our practice showed that collaboration of library staff with faculty members is an effective way to integrate information literacy education and course-specific library resources into students＇ learning with mobile devices, which has greatly improved the efficiency of students＇ learning. Research limitations： First, our literacy training still focused on the use of mobile devices in information access, but not on how to evaluate and manage their information resources with mobile devices. Second, subject librarians need to shift their role from information service providers into information resource instructors while developing the partnership with faculty members and teaching assistants. Practical implications： This paper provides learning efficiency of university students with touch pads conveniently. a new insight into the way of how to enhance such new technical devices as smartphones and Originality/value： Our practice can be used as a valuable guide for libraries that plan to leverage mobile technologies to enhance students＇ learning efficiency.

Appendix 1: Preferred Polyu Library Scenario——The ‘Learning Hub'

The PolyU Library in 2011 continues to be located on a land-locked campus,in the middle of one of the most densely populated parts of the world,but is now everywhere else at the same time.Its strong reputation for being busy is still true but it has successfully fused the information and study worlds;fused the physical and digital into one;fused locally produced and the commercially produced information for the benefit of the University research community.This is a seamless world of quality information from the Web,large sets of digital books and journals as well as

图书馆空间为学生学习而改变——解析俄亥俄大学图书馆Learning Commons

本文旨在通对俄亥俄大学图书馆学习共享空间构建的规划过程,组成要素,取得成果以及给我们的启示等方面来具体研究学习共享空间的构建,笔者指出学习共享空间更加强调图书馆和学校其他部门的跨部门合作,实现单一图书馆无法实现的功能,从而提供支持读者的无障碍学习环境,以期能给国内大学院校学习共享空间的创建起到借鉴作用。

E-learning和图书馆的多重角色

简要介绍了E-learning的发展、概念和特点,并在论述图书馆参与E-learning的重要意义的基础上,着重分析了在E-learning中图书馆所扮演的多重角色:信息服务机构、教育者和学习者。

基于E-learning的图书馆信息素养教育

信息素养作为个人应该具备的一系列能力,不但是信息时代人类生存的本能,更是实现终身学习的必经之途。E-learning作为一种远程教育手段,综合了多种信息技术适应网络环境的发展,满足用户远程学习的要求,可以根据内部和外部用户的不同特点,提供不同的教育服务。图书馆良好的信息环境、丰富的文献信息资源是培养用户信息素养的基础,E-learning可以使图书馆在信息素养教育中发挥更大的作用。

浅析E-Learning与数字图书馆的关系

本文简单地阐述了E-Learning的定义和特征,并重点分析了作为一种全新的学习方式的E-Learning与数字图书馆之间的关系。

美国图书馆青少年创客教育Learning Labs项目研究

美国图书馆青少年创客教育Learning Labs项目以连接式学习理论为构建原理,提倡同伴互助的学习文化,通过青少年亲自参与设计的学习项目,开展青少年21世纪核心技能及创造力的培育。图书馆应通过参与建立健全创客教育导师发展机制,深化发展创客教育与个人价值、社会发展相衔接的实践机制,架构创客教育发展的社会联动机制,为青少年提供顺应创客教育发展的生态化学习系统。

基于精品课程的图书馆e-learning服务研究

本文概述精品课程的特征和实施情况,深入分析其对e-learning的支撑作用;结合图书馆的发展现状与功能特征,阐明图书馆开展e-learning服务的可行性,并从收集、整合、组织精品课程资源,建设e-learning信息导航库等方面,探究图书馆利用精品课程资源提供e-learning服务的措施。

E-learning对高校图书馆服务的挑战

论文分析了数字化学习环境下高校图书馆用户的新变化,探讨了在这种环境下高校图书馆应采取的对策。

浅谈E-Learning在创建学习型图书馆中的应用

本文探讨了E Learning (电子化学习 )在创建学习型图书馆中的意义。

基于数字图书馆的e-Learning资源整合

开发e-Learning系统是数字图书馆发展的一个方向。从明确学习者需求入手,分析了基于数字图书馆的e-Learning资源整合优势,构建了网格技术下的e-Learning体系构架,并在此基础上给出了基于数字图书馆的e-Learning资源整合方案。

E-learning环境下高校图书馆教育资源服务研究

简要分析了我国高校的e-learning环境,继而运用调查研究和比较研究等方法,对国内外高校图书馆教育资源服务现状进行了较为全面的分析和总结,最后探讨了e-learning环境下高校图书馆教育资源服务设计的主要内容,并以四川大学为例进行了图书馆教育资源服务个案研究。

一个E-learning环境下基于专家系统的学习评价系统(英文)

目前的E-learning学习平台评价学习者时仅仅给出学习者最终的成绩,不能给出学习者全面的评价,比如学习者的学习态度和综合能力等.本文开发了一个E-learning环境下的智能评价系统,该系统使用了模糊综合评价方法和专家系统技术,它能够减少手工计算评价指标的复杂度并能够根据学习者各方面的表现客观,公正,自动的生成评语.

腾蛟起凤、处变革新——也谈E-Learning环境下高校图书馆的服务创新

论述了E-learning环境下高校图书馆服务面临的机遇和挑战,以图书馆的构成要素为基础,构建服务创新五要素模型,并探讨了的服务创新的具体内容。

E-learning中教育资源组织在国外图书馆领域的研究综述

从教育资源的获取、标引及利用等三方面总结了VLE在e-learning中的具体运用,指出在新的教学环境中,高校图书馆及馆员所应发挥的作用,最后分析了国外相关研究所呈现的特点。

E-learning呼唤图书馆

论文阐述了e—learning的内涵、在我国的发展状况及前景,探讨了图书馆如何开展e-learning服务。