Discovery-Driven Mathematics and Artificial Intelligence for Biosciences and Drug Discovery

用于生物科学和药物的发现驱动的数学和人工智能 发现 项目摘要 人工智能（AI）是人类历史上最具变革性的技术之一， 在过去的几年里深刻地改变了我们周围的世界。人工智能的发展已经成为 国家战略目前，人工智能在生物科学的各个方面都发挥着至关重要的作用。然而，在这方面， 有许多挑战阻碍了人工智能在流行病预测方面的进一步发展， 药物发现和定向进化我的团队一直在应对这些挑战， 利用高等数学的独特方法（即，代数拓扑，微分 几何学和组合图），为生物科学提供人工智能，包括严重急性 呼吸综合征冠状病毒2（SARS-CoV-2）建模、药物发现和人工智能辅助 定向进化我们的方法已经证明成功地发现了 SARS-CoV-2在大流行早期的演变和传播（即，2020年5月）， 成功预测流行的SARS-CoV-2变异体中涉及的两个关键突变位点 在他们发生之前，并在D3 R大挑战，一个全球性的竞争系列， 计算机辅助药物设计我计划进一步追求这一独特的道路，重点是三个 雄心勃勃的方向：1）开发一个基因组信息的数学AI范式来预测 新出现的病毒变种及其影响; 2）开发自动化的、基于人类蛋白质组的 用于药物发现的人工智能平台，以及3）开发用于指导的数学人工智能辅助范式 进化我的研究将与实验室，辉瑞， 和布里斯托美施贵宝。

Discovery-driven mathematics and artificial intelligence for biosciences and drug discovery Project Summary Artificial intelligence (AI) is one of the most transformative technologies in human history and has profoundly changed the world around us in the past few years. Advancing AI has become a national strategy. Currently, AI is playing a crucial role in every aspect of biosciences. However, there are many challenges that that hinder the further advance of AI in pandemic forecasting, drug discovery, and directed evolution. My team has been addressing these challenges with a unique approach that utilizes advanced mathematics (i.e., algebraic topology, differential geometry, and combinatorial graphs) to empower AI for biosciences, including severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) modeling, drug discovery, and AI-assisted directed evolution. Our approach has had proven successes in discovering the mechanisms of SARS-CoV-2 evolution and transmission in the early stage of the pandemic (i.e., May 2020), successful forecasting of two key mutation sites involved in prevailing SARS-CoV-2 variants long before their occurrence, and in D3R Grand Challenges, a worldwide competition series in computer-aided drug design. I plan to further pursue this unique path by focusing on three ambitious directions: 1) Develop a genome-informed mathematical AI paradigm to predict emerging viral variants and their impacts; 2) Develop an automated, human-proteome informed AI platform for drug discovery, and 3) Develop a mathematical AI-assisted paradigm for directed evolution. My research will be carried out in strong partnerships with experimental labs, Pfizer, and Bristol Myers Squibb.