Bridging Machine Learning and Thermodynamics for Accurate pKa Prediction

• Weiliang Luo,
• Gengmo Zhou,
• Zhengdan Zhu,
• Yannan Yuan,
• Guolin Ke,
• Zhewei Wei,
• Zhifeng Gao,
• Hang Zheng

Affiliations

Weiliang Luo

Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts, United States

Gengmo Zhou

DP Technology, Beijing, China

Zhengdan Zhu

DP Technology, Beijing, China

Yannan Yuan

DP Technology, Beijing, China

Guolin Ke

DP Technology, Beijing, China

Zhewei Wei

Gaoling School of Artificial Intelligence, Renmin University of China, Beijing, China

Zhifeng Gao

DP Technology, Beijing, China

Hang Zheng

DP Technology, Beijing, China