About me

I am currently a postdoctoral scientist at Eli Lilly and Company focusing primarily on developing deep learning methods for template-free chemical reaction product prediction using large-scale geometric machine learning. I sit on the global computational chemistry & chemiformatics team in the discovery chemistry research and technology organization of the Lilly Research Laboratories where I also provide computational support to small-molecule drug discovery projects in the hit-to-lead and lead-optimization stages. Outside of the science, I am co-chair of the Lilly Postdoc Community.

I received my doctor of philosophy 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 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 current research focuses on infusing mechanistic knowledge into the task of reaction prediction to improve existing reactions and identify new chemistries. 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!