2. Kerr Ding, Michael Chin, Yunlong Zhao, Binh Khanh Mai, Wei Huang, Huanan Wang, Peng Liu*, Yang Yang*, and Yunan Luo*

Machine Learning-Guided Co-Optimization of Fitness and Diversity Facilitates Combinatorial Library Design in Enzyme Engineering

Nat. Commun., 2024, 15, 6392. [LINK]

1. Edward Miller§, Binh Khanh Mai§, Jacquelyne A. Read, William C. Bell, Jeffrey S. Derrick, Peng Liu*,  and F. Dean Toste*

A Combined DFT, Energy Decomposition, and Data Analysis Approach Reveals the Relationship Between Non-Covalent Interactions and Selectivity in a Flexible DABCOnium/Chiral Anion Catalyst System

ACS Catal., 2022,12, 12369-12385. [LINK]

(§ - equal contribution)