DMREF: Data Driven Discovery of Conjugated Polyelectrolytes for Neuromorphic Computing

DMREF：用于神经形态计算的共轭聚电解质的数据驱动发现非技术描述：作为一种潜在的颠覆性技术，神经形态计算通过开发具有人工智能能力的生物灵感计算设备，摆脱了当前限制性能的传统计算机体系结构(即冯·诺伊曼范式)。有机电子材料具有低能量开关、良好的可调性、低制造成本和生物兼容性等优点，近年来已成为神经形态计算中替代无机电子材料的有吸引力的材料。在这个项目中，我们将建立一个协作、多学科和以数据为中心的研究计划，以加速发现具有适合神经形态计算需求的化学结构的新型共轭聚电解质(CPE)。该项目将对从神经形态计算到能源生产(光伏和热电材料)、传感、机器人和病原体缓解等应用产生直接影响。该项目还将为学生和博士后研究员提供尖端的教育和培训机会，他们将在数据科学、材料信息学和数据驱动材料研究方面获得宝贵经验。私营部门充分致力于通过加强STEM领域代表人数不足的群体的机会，扩大材料研究和教育领域的参与并增强多样性。让代表性不足的群体接触以数据为中心的研究和教育是该项目的一个关键组成部分。将在两个参与机构的不同级别开发一套课程，使学生和博士后研究员为拟议的研究做好准备。PI将通过有针对性的招聘、研讨会和高中教师夏令营接触到当地的高中和社区大学。技术描述：拟议的研究将显著加快发现专门为神经形态计算设计的CPE材料。这项研究工作集成了高通量计算、机器学习、多尺度建模、化学合成以及以“闭环”方式执行的材料和器件表征。该团队将构建第一个专门用于CPE的综合数据库，其中包括超过1万个CPE的结构、弹性、振动、电子、介电和能量属性的集合。基于CPE数据库，该团队将探索材料性质之间的相关性，并制定一套分子设计规则。将进行材料表征以验证设计规则，一旦得到验证，它们将为有希望的CPE的预测提供指导。在预测的基础上，该团队将合成最有希望的CPE，并检查它们在神经形态设备中的表现。该项目有三项成果：(1)第一个全面的CPE数据库。(2)对主干结构和相邻静电力如何控制CPE性能有基本的了解，并制定了一套加速材料发现的设计规则。(3)一套高度优化的CPE结构，可用于神经形态和光电子学应用。该项目的成功完成不仅影响了神经形态计算，也影响了光伏、发光二极管、热电、传感器和机器人等研究领域。影响神经形态和有机电子材料合理设计的变革性突破的潜力为该项目提供了一个令人信服的案例。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

DMREF: Data Driven Discovery of Conjugated Polyelectrolytes for Neuromorphic ComputingNon-Technical Description: As a potentially disruptive technology, neuromorphic computing breaks away from the current performance-limiting conventional computer architectures (i.e. von Neumann paradigm) by developing biologically inspired computational devices with artificial intelligence capabilities. Organic electronic materials have recently emerged as attractive alternatives to inorganic counterparts in neuromorphic computing owing to their low-energy switching, excellent tunability, low fabrication costs, and biocompatibility. In this project, we will establish a collaborative, multidisciplinary and data-centric research program to accelerate the discovery of novel conjugated polyelectrolytes (CPEs) with chemical structures tailored for the demands of neuromorphic computing. The project will bear direct impact on applications ranging from neuromorphic computing, to energy generation (photovoltaic and thermoelectric materials), sensing, robotics, and pathogen mitigation. The project will also provide cutting-edge educational and training opportunities to students and postdoctoral fellows who will gain valuable experience in data science, materials informatics, and data driven material research. The PIs are fully committed to broadening participation and enhancing diversity in materials research and education by strengthening opportunities for underrepresented groups in STEM fields. Exposing the underrepresented groups to data centric research and education is a key component of the project. A set of courses will be developed at various levels in both participating institutions to prepare the students and postdoctoral fellows for the proposed research. The PIs will reach out to local high schools and community colleges through targeted recruitment, workshops, and summer camps for high school teachers.Technical Description: The proposed research will significantly accelerate the discovery of CPE materials specifically designed for neuromorphic computing. The research effort integrates high-throughput computation, machine learning, multiscale modeling, chemical synthesis, and materials and device characterization executed in a "closed loop" manner. The team will construct the first comprehensive database dedicated to CPEs, which includes a collection of structural, elastic, vibrational, electronic, dielectric, and energetic properties for over ten thousand CPEs. Based on the CPE database, the team will explore the correlations between the materials properties and formulate a set of molecular design rules. Materials characterization will be performed to validate the design rules and once validated, they will provide guidance for predictions of promising CPEs. Based on the predictions, the team will synthesize the most promising CPEs and examine their performance in the neuromorphic devices. The project has three deliverables: (1) The first comprehensive CPE database. (2) A fundamental understanding on how the backbone structure and adjacent electrostatic forces control CPE properties and a set of design rules for accelerated materials discovery. (3) A set of highly optimized and promising CPE structures for neuromorphic and optoelectronic applications. Successful completion of the project not only impacts neuromorphic computing, but also research areas, such as photovoltaics, light-emitting diodes, thermoelectrics, sensors and robotics. The potential to affect transformative breakthroughs in the rational design of neuromorphic and organic electronic materials makes a compelling case for the project.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.