Collaborative Research: Designing and Assessing Effective "Hands-On" Training for Computational Science

生物分子模拟的普及程度和应用范围都在迅速增长。它不再是少数专家小组的专属，而是广泛存在--工具包的一部分？被广泛领域的研究人员使用，通常与其他实验研究技术紧密结合在一起。随着生物分子模拟的使用越来越多，相应的软件开发热潮也在发生。为研究人员提供合适的工具和培训来开发这类软件将减少轮子再发明的数量，从而提高研究生产率，使研究更具成本效益。然而，出现的一个重要问题是，我们如何判断所使用的工具和培训的有效性？这笔赠款将在CECAM生物分子模拟扩展软件开发研讨会的背景下帮助解决这些问题，该研讨会将于2015年10月12-25日在德国Juelich举行。本研讨会将提供包含主动学习方法的实践教程。讲习班将推动开展跨学科计算科学培训的方式，以及如何开发支持计算科学的工具。这笔赠款还将支持多达12名美国科学家参加这次研讨会，并为实现研讨会的目标做出贡献。这次研讨会将在三个方向上产生重大影响：(I)它将为美国初级和早期职业科学家提供支持，以学习对其科学至关重要的大量新工具和技术，(Ii)导致工具的改进？正在制定以及评估工具有效性的方法，以及(3)朝着以数据为导向和动态组织讲习班的方法迈进。这为简单的黑客松的复杂性提供了一种自然的进化。它将为未来如何组织多学科实践讲习班培训提供一个模板。从这次研讨会中学到的课程将被用作改进罗格斯大学、赖斯大学和其他地方未来计算科学课程的基础。讲习班的参与者将被挑选出来，以便对我们想要参与的社区有广泛的代表性。PIS将为早期职业科学家(新成立的教师和博士后研究人员)以及研究生提供一个特别的外展活动，并将鼓励少数族裔和女性参与。这个研讨会将(I)提高非计算专业科学家更好地利用现有工具和软件的能力，但也有助于更好地制定他们的需求和要求，(Ii)使工具史密斯能够回答一个关键的和反复出现的问题，即如何将工具的影响和适宜性与用于教学和培训的技术的有效性分开？(Iii)制定练习，不仅将提高科学生产力，而且使领域的科学家能够了解如何利用从当地环境到远程资源的适当规模的工具；(Iv)提出一项议程和一套练习，这些议程和练习将根据实时反馈和评估进行调整，并作为可推广到其他领域的模板。

Biomolecular simulation is rapidly growing in popularity and scope of application. It is no longer the preserve of a few specialist groups but is widespread - part of the ?toolkit? used by researchers in a wide variety of fields, often closely integrated with other experimental research techniques. As the use of biomolecular simulation grows, a corresponding boom in software development is taking place. Giving researchers the right tools and training to develop such software will reduce the amount of ?wheel-reinvention?, consequently improve research productivity, and make research more cost-effective.An important question that arises however, is how do we judge the effectiveness of the tools and training used? This grant will help develop answers to such questions in the context of CECAM Extended Software Development workshop on biomolecular simulations, that will be held in Juelich, Germany on October 12-25 2015. This workshop will provide hands-on tutorials incorporating active learning approaches. The workshop will advance the way interdisciplinary computational science training is conducted as well as how tools to support computational science are developed. This grant will also support the participation of up to twelve US-based scientists to attend this workshop and contribute to achieving workshop objectives.The impact of this workshop will be significant in three directions: It will (i) provide support for US junior and early career scientists to learn a plethora of new tools and techniques central to their science, (ii) lead to an improvement to the ?tools? being developed as well as the methodology by which the effectiveness of tools is assessed, and (iii) move towards a method of data-driven and dynamic organization of workshops. This provides a natural evolution in the sophistication of simple ?hackathons?. It will provide a template for how future multidisciplinary hands-on workshops training can be organized.Lessons learned from this workshop will be used as a basis to improve future computational science classes at Rutgers, Rice and elsewhere. The workshop participants will be selected in order to have a broad representation of the communities we want to engage. The PIs will have a special outreach activity to early career scientists (newly established faculty and post-doctoral researchers) as well as graduate students, and will encourage the participation of minorities and women.This workshop will (i) improve the ability of non-computing specialist scientists to utilize existing tools and software better, but also help formulate their needs and requirements better, (ii) enable tool-smiths to answer a critical and recurring question, viz., how to separate the impact and suitability of tools from the effectiveness of the techniques used to teach and train?, (iii) develop exercises that will not only improve scientific productivity but also enable domain scientists to understand how to employ tools that reach adequate scales seamlessly from their local environments to remote resources, (iv) propose an agenda and a set of exercises that will be adaptive based upon real-time feedback and assessment, and serve as a template that can be generalized and instantiated to other domains.