人工智能助力当代化学研究

以机器学习为代表的人工智能在当代的科学研究中正在发挥越来越重要的作用.不同于传统的计算机程序,机器学习人工智能可以通过对大量数据的反复分析和自身模型的优化,即“学习”过程,从而在大量的数据中寻找客观事物的相互联系,形成具有更好预测和决策能力的新模型,做出合理的判断.化学研究的特点恰恰是机器学习人工智能的强项.化学研究经常要面对十分复杂的物质体系和实验过程,从而很难通过化学物理原理进行精准的分析和判断.人工智能可以挖掘化学实验中产生的海量实验数据的相关性,帮助化学家做出合理分析预测,大大加速化学研发过程.本文介绍了当代人工智能方法及用其解决化学问题基本原理,并通过具体案例展示了人工智能辅助解决不同化学研发问题的方法以及对应的机器学习算法.将人工智能运用在化学科学的尝试正处于蓬勃上升期,人工智能已经初步展示出对化学研究的强大助力,希望本文能帮助更多的国内的化学工作者了解和运用这一有力的工具.     

高中学业水平考试试题难度模型建构*

利用主成分分析方法厘清试题难度影响因素之间的关系,进而从问题表征、问题解决和结果输出等3个维度上建立了影响高中学业水平考试试题难度的主要因素。通过编写高中学业水平考试测试题进行实证研究,建立影响因素常见呈现类型的难易赋值规则。选用机器学习的线性回归方法建构试题难度分析模型,并使用高考化学江苏卷部分试题的实测难度数据进行校验,模型难度预测值和高考难度实测值具有较好的拟合度,表明模型具有较好的应用价值和推广意义。     

高师生实验探究洋葱中挥发性化学物质

利用实验室一般仪器,对洋葱中挥发性化学成分如含硫化合物、醇类、醛类、羧酸进行了定性检测,旨在让高师生体验探究学习,掌握探究方法,发展实验设计和探究能力。     

Incremental dynamic mode decomposition: A reduced-model learner operating at the low-data limit

The present work aims at proposing a new methodology for learning reduced models from a small amount of data. It is based on the fact that discrete models, or their transfer function counterparts, have a low rank and then they can be expressed very efficiently using few terms of a tensor decomposition. An efficient procedure is proposed as well as a way for extending it to nonlinear settings while keeping limited the impact of data noise. The proposed methodology is then validated by considering a nonlinear elastic problem and constructing the model relating tractions and displacements at the observation points.     

Code2vect: An efficient heterogenous data classifier and nonlinear regression technique

The aim of this paper is to present a new classification and regression algorithm based on Artificial Intelligence. The main feature of this algorithm, which will be called Code2Vect, is the nature of the data to treat: qualitative or quantitative and continuous or discrete. Contrary to other artificial intelligence techniques based on the “Big-Data,” this new approach will enable working with a reduced amount of data, within the so-called “Smart Data” paradigm. Moreover, the main purpose of this algorithm is to enable the representation of high-dimensional data and more specifically grouping and visualizing this data according to a given target. For that purpose, the data will be projected into a vectorial space equipped with an appropriate metric, able to group data according to their affinity (with respect to a given output of interest). Furthermore, another application of this algorithm lies on its prediction capability. As it occurs with most common data-mining techniques such as regression trees, by giving an input the output will be inferred, in this case considering the nature of the data formerly described. In order to illustrate its potentialities, two different applications will be addressed, one concerning the representation of high-dimensional and categorical data and another featuring the prediction capabilities of the algorithm.     

以PBL法进行药学实验基本技能教学的探索与实践*

根据西部少数民族地区院校的客观条件和教学特点,提出用以问题为导向的教学法(PBL)进行药学基本技能实验教学。实践证明,实验组(PBL法)的实践基本技能操作水平和发现、分析并解决问题的能力均显著高于对照组(传统教学法)。该法对提高西部少数民族地区药学本科生的创新能力具有较大意义,对其他地区药学本科生创新能力的培养也有一定的借鉴作用。     

一种基于Web的分类体系学习算法

领域分类结构的抽取已成为本体工程和本体学习的关键部分,提出一种新的分类结构学习算法,将Web作为知识获取的语料库,运用迭代方法抽取相关语言学模式,再利用语言学模式抽取分类结构,并采用改进的互信息方法对结果进行评价和过滤,最后通过实验对该分类学习算法的性能进行评价.实验表明：算法具有良好的跨领域性,在准确率和召回率方面也有改善.     

用自适应谐振网络进行图像纹理的分类与识别

分析了自适应谐振（ＡＲＴ２）神经网络模型的模式分类能力，并利用该网络来进行图像纹理的分类和识别，对６类自然景物的纹理图片分类和识别的结果验证了方法的有效性，对心脏超声图片的分类也取得一些初步成果．