About me

I am currently an advisor on the exploratory AI team in the discovery chemistry research organization of Eli Lilly and Company. My current research focuses on developing multi-agent systems to accelerate drug discovery. I began my career at Lilly as a postdoc in the global computational chemistry and cheminformatics team. My postdoctoral work focused primarily on developing transfer learning methods for template-free chemical reaction product prediction for novel and low-data chemical spaces using large-scale geometric machine learning. During my time as a postdoc I was co-chair of the Lilly Postdoc Community, a group that develops communtiy, boosts visibility, and organizes professional development events for Lilly postdocs.

I received my doctor of philosophy and master of science in organic chemistry in 2023 from the department of chemistry and chemical biology at Cornell University in Ithaca, New York where I worked under the mentorship of Professor David B. Collum on the structural and mechanistic study of organoalkali chemistry, a cornerstone of asymmetric synthesis for the better part of the past century. In the spring of 2023, I interned at Exscientia (now a part of Recursion) exploring methods of improving early-stage compound scoring, ranking, and selection using machine learning.

Prior to Cornell, I graduated from New York University's global campus in Abu Dhabi in the United Arab Emirates with a bachelors of science in chemistry (with further specialization in biochemistry) and a minor in urban development and economics. During my time there I worked under the mentorship of Professors Panče Naumov and Wael Rabeh to explore the structure and function relationships of bioluminescence. Previously, I received an International Baccalaureate diploma from the Armand Hammer United World College of the American West in Montezuma, New Mexico supported by the Davis Scholarship. I was born in Overland Park, Kansas and grew up in Omaha, Nebraska.

Away from the bench, I am an avid cyclist and snowboarder, an ameteur art enthusiast, and an ardent foodie.

Research

Current

My research at Lilly focuses on developing autonomous agents to acelerate drug discovery. During my postdoc, I worked on developing methods of transfer learning for reaction product prediction in novel and low-data chemical spaces. Read more

My graduate research focused on the mechanistic determination of alkylations of Oppolzer's camphorsultam-derived enolates. On the side, I provided compuational chemistry support to a wide range of projects throughout the department and dabbled in developing generative molecular graph models with a project team. At NYU Abu Dhabi my research focused on physical studies of bio- and chemi-luminescence, with experience in the spectroscopy, structural biochemistry, and computational aspects of the systems. Read more

Getting in touch

You can email me at nathanlui95@gmail.com, follow me on Instagram, or connect with me through LinkedIn.

Check out my current reading/listening lists!