Molecule Maker Lab Institute (MMLI): An AI Institute for Molecular Discovery, Synthetic Strategy, and Manufacturing

NSF分子制造者实验室研究所(MMLI)：一家用于分子发现、合成策略和制造的人工智能研究所，由计算机和信息科学与工程总局(CEISE)的国家人工智能研究所计划支持，与化学部(CHE)和化学、生物工程和环境运输系统部(CBET)合作。该研究所汇集了来自伊利诺伊大学厄巴纳-香槟分校、宾夕法尼亚州立大学和罗切斯特理工学院的化学家、工程师和人工智能专家组成的团队。MMLI的目标是加速复杂有机分子的合成和制造。一种新的人工智能合成平台正在开发中，该平台将化学和酶催化与文献挖掘和机器学习相结合，以预测制造具有理想生物和材料性能的新分子的最佳方法。该研究所正在改变化学合成，并产生受使用启发的人工智能进步。同时，MMLI也是下一代科学家的培训基地，他们拥有化学合成、生物工程和人工智能工具开发方面的综合专业知识。针对高中生和公众的外联工作正被用来展示人工智能工具如何帮助非专家获得化学合成。化学合成目前是一个直觉驱动的领域，需要经验丰富的专家设计迭代测试周期，以取得目标分子的进展。MMLI正在开发新的人工智能工具，用于化学合成规划、催化剂设计、性能预测和制造，以解决这一瓶颈，并加快新分子的合成和发现。该研究所将人工智能、有机合成和生物工程方面的专业知识结合在一起，实现了化学和酶催化的集成，并在一种名为AlphaSyntion的新的人工智能驱动的合成规划工具中使用了一套通用的构建块。这一工具的优化得到了文本和图像挖掘的新的基础性人工智能方法、用于合成规划和催化剂优化的机器学习方面的进展以及伊利诺伊大学厄巴纳-香槟分校已建立的自动化合成和生物工程设施的支持。正在通过制备目标分子和新材料来演示AlphaSynthel工具的实用性。正在汇编一个开放获取的反应性数据库，并正在积累一份理想的转变的命中清单，以鼓励合作。这些将人工智能、化学合成和生物工程联系起来的基础性研究，以加速化学合成的迭代设计和测试过程，进一步增强了美国制药、化学和技术行业的竞争力。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。

The NSF Molecule Maker Lab Institute (MMLI): An AI Institute for Molecular Discovery, Synthetic Strategy, and Manufacturing is supported by National AI Research Institutes Program of the Directorate for Computer and Information Science and Engineering (CISE), in collaboration with the Division of Chemistry (CHE) and the Division of Chemical, Bioengineering, and Environmental Transport Systems (CBET). The institute brings together a team of chemists, engineers, and AI-experts from the University of Illinois Urbana-Champaign, Pennsylvania State University and the Rochester Institute of Technology. The goal of the MMLI is to accelerate the synthesis and manufacture of complex organic molecules. A new AI-enabled synthesis platform is being developed to integrate chemical and enzymatic catalysis with literature mining and machine learning to predict the best way to make new molecules with desirable biological and material properties. This institute is transforming chemical synthesis and generating use-inspired AI advances. Simultaneously, the MMLI is also acting as a training ground for the next generation of scientists with combined expertise in chemical synthesis, bioengineering, and AI-enabled tool development. Outreach efforts aimed towards high school students and the public are being used to show how AI-enable tools can help to make chemical synthesis accessible to non-experts.Chemical synthesis is currently an intuition-driven field that requires experienced experts to design iterative test cycles to make progress towards targeted molecules. The MMLI is developing new AI-enabled tools for chemical synthesis planning, catalyst design, property prediction, and manufacturing to address this bottleneck and accelerate the synthesis and discovery of new molecules. The institute combines expertise in AI, organic synthesis, and bioengineering to achieve the integration of chemical and enzymatic catalysis with a versatile set of building blocks in a new AI-driven synthesis planning tool called AlphaSynthesis. Optimization of this tool is being supported by new foundational AI approaches to text- and image mining, advances in machine learning for synthesis planning and catalyst optimization, as well as the established automated synthesis and bioengineering facilities at the University of Illinois Urbana-Champaign. Demonstration of the utility of the AlphaSynthesis tool is being achieved through the preparation of target molecules and new materials. An open-access reactivity database is being assembled and a hit-list of desirable transformations is being accumulated to encourage collaboration. These foundational studies bridging AI, chemical synthesis, and bioengineering to accelerate the iterative design and test process of chemical synthesis are further serving to bolstering the competitiveness of pharmaceutical, chemical, and technology industries in the US.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.