CDI Type I: Collaborative Research: Integration of relational learning with ab-initio methods for prediction of material properties

这项合作研究的目标是将计算思维应用于材料科学，目的是揭示材料结构和性质的隐藏规则，并为具有相互作用元素的大型系统建模提供有效的计算和统计工具。该方法将材料科学与统计学习相结合。这项研究是由材料发展中的两个关键问题驱动的，晶体结构预测和材料科学中的反问题，即假设所需的性质并找到导致这些性质的原子的组成和排列。研究人员寻求为关系数据设计原则贝叶斯模型，并结合有效的推理方法。就智力价值而言，综合方法是对当前材料研究方法的重大背离。从头计算已经开始显示出材料开发的前景，但它与统计学习的结合有望带来新的方法，可以利用大量的材料数据。此外，从大量关系数据中提取知识为机器学习研究提供了机会。该研究解决了许多学科的共同挑战，并提供了新的数学框架和计算工具。就更广泛的影响而言，这项研究有可能加强材料研究，并最终导致更好材料的开发。关注能源材料的应用是及时而重要的。研究人员计划从代表性不足的群体中招募女性和其他学生加入他们的研究团队。研究结果将通过教育和网络平台传播，让计算机科学专业的学生了解工程应用。

The objective of this collaborative research is to apply computational thinking to materials science with the goals of revealing hidden rules about materials structure and properties and providing efficient computational and statistical tools for modeling large systems with interacting elements. The approach combines materials science with statistical learning. The research is driven by two key problems in materials development, crystal structure prediction and the inverse problem in materials science whereby one postulates the desired properties and finds the composition and arrangement of atoms that result in those properties. The investigators seek to design principled Bayesian models for relational data, coupled with efficient inference methods.With respect to intellectual merit, the integrative approach is a significant departure from current methods for materials research. Ab initio computation has begun to show promise for materials development, but its integration with statistical learning holds the promise of leading to novel approaches that can utilize massive amounts of materials data. Further, extracting knowledge from massive relational data presents opportunities for machine learning research. The research addresses common challenges in many disciplines and provides new mathematical frameworks and computational tools.With respect to broader impacts, the research has the potential to enhance materials research and, ultimately, lead to the development of better materials. The application focus on materials for energy is timely and important. The investigators plan to recruit women and other students from underrepresented groups into their research teams. Results will be disseminated through education and a cyber-based platform, exposing computer science students to engineering applications.