Xue Zong

About Xue Zong

I\'m a computational scientist at the intersection of machine learning, chemistry, and…

Experience

1. Scientific Software Developer

   OpenEye, Cadence Molecular Sciences

   Jan 2024 — Present · Boston, MA, US

   Developed ML models with protein-ligand interaction fingerprints derived from molecular dynamics simulations; enhanced SAR analysis and guided candidate selection in active drug discovery projects• Applied and fine-tuned pre-trained large language models (LLM) to extract molecular embeddings and trained downstream models for predicting activity; improved model performance by 15% over traditional methods• Applied cutting-edge machine learning (deep learning) models to predict physicochemical properties of large-scale chemical datasets and accelerated drug virtual screening• Designed and optimized predictive machine learning models, including graph neural networks (GNN), for predicting potency and protein-ligand binding affinity, enabling informed lead optimization• Integrated AI/ML models with cheminformatics to accelerate drug discovery DMTA cycle, leveraging active learning, information theory and statistical analysis to guide Design of Experiments (DOE)• Collaborated with cross-functional teams and external partners comprising medicinal chemists, biologists, and software engineers to productionize research models and prioritize experimental validation

Education

• Tianjin University

  Bachelor of Engineering - BE, Chemical Engineering

  2014 — 2018

• Georgia Institute of Technology

  Visiting Research Student, Chemical Engineering

  2017 — 2018

• University of Delaware

  Doctor of Philosophy - PhD, Chemical Engineering

  2018 — 2023

• Georgia Institute of Technology

  Master of Science - MS, Computer Science