Planning Grant: Engineering Research Center for Accelerated Formulations Engineering (CAFE)

疫苗、油漆、燃料、化妆品、染料、塑料包装和许多其他产品都是配方：一种或多种活性成分与其他辅助成分混合或化学包装。成功的产品依赖于精心设计的配方，以满足多种设计要求：储存和运输过程中的稳定性、成本、安全性、环境影响等。一系列因素，如采用可持续来源的成分或出现新的疾病，产生了对新配方的持续需求。这样的配方很难开发。成分之间的相互作用可能很复杂，而且数据集往往是有限的，因此很难在没有反复试验的情况下知道配方的性质。随着配料清单的增加，配料组合的方式变得越来越多，这让挑战变得更加复杂。这使得配方开发成为将新产品推向市场的最麻烦、最耗时、最昂贵的步骤之一。克服这一挑战，创造一种更快、更可靠的配方开发范例，将带来新产品并加速美国制造。我们看到了一条从根本上改变配方开发的道路，并得到了新的努力--加速配方工程中心(CAFE)的支持。这将培育和发展人工智能(AI)和化学科学交叉领域最近的融合研究，同时响应社会对新配方、监管、制造和商业发展的需求。在此，我们提议举办一系列研讨会，致力于沿着这条道路前进。中心思想是让学术界、工业界、咨询公司和监管机构的利益相关者参与考虑如何利用机器学习、人工智能和高通量合成和表征方面的最新进展来减轻配方开发负担。将围绕公共和个人健康、农业和食品这三个中心主题，组织有不同和具有广泛代表性的发言者和与会者参加的讲习班。这将汇集一个跨学科的研究人员团队，开始为2022年提交的完整的工程研究中心提案进行团队建设。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。

Vaccines, paint, fuels, cosmetics, dyes, plastic packaging, and many other products are formulations: one or more active ingredients mixed or chemically packaged with other supporting ingredients. Successful products depend on carefully crafted formulations to meet multiple design requirements: stability during storage and transportation, cost, safety, environmental impact, and others. A range of factors, such as adoption of sustainably sourced ingredients or emergence of new diseases, create a constant need for new formulations. Such formulations are hard to develop. Ingredients can interact in a complex way and datasets are often limited, making it difficult to know a formulations’ properties without trial and error. Compounding the challenge, the number of ways that ingredients can be combined becomes enormous as the ingredient list grows. This makes formulation development one of the most vexing, time-consuming, and costly steps in bringing a new product to market. Overcoming this challenge to create a paradigm for faster and more reliable formulation development would lead to new products and accelerate US manufacturing.We see a path toward radically transforming formulation development, supported by a new effort, the Center for Accelerated Formulation Engineering (CAFE). This would nurture and build on recent convergence research at the intersection of artificial intelligence (AI) and the chemical sciences, while being responsive to societal need for new formulations, regulation, manufacturing and business development. Here, we propose a series of workshops devoted to advancing along this path. The central idea is to engage stakeholders from academia, industry, consultancies, and regulatory agencies into considering how recent advances in machine learning, AI, and high-throughput synthesis and characterization can all be leveraged to mitigate the formulation-development burden. Workshops with diverse and broadly representative speakers and attendees will be organized around the three central themes of Public and Personal Health, Agriculture and Food. This would bring together an interdisciplinary team of researchers to begin teambuilding for a full Engineering Research Center proposal to be submitted in 2022.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.