Weiliang Luo

Weiliang Luo

Graduate Student

Massachusetts Institute of Technology

Weiliang joined the Kulik group in November 2023 as a Ph.D. student in Physical Chemistry. He graduated from Peking University in 2019, majoring in chemistry and AI. He conducted his undergraduate research in GNN for ADME/T property prediction in Prof. Luhua Lai’s group. He worked on FEP algorithms and engineering as a research intern at DP Technology. He finished his undergraduate thesis on pKa prediction and free energy evaluation for charged systems in drug discovery. That’s where he developed his interest in the combination of physics and data-driven models for rational molecular design, and now wants to put his effort into the understanding of enzymes and its implication on catalyst discovery.

Interests
  • machine learning
  • molecular dynamics
  • enzyme catalysis
Education
  • BS in Chemistry, 2023

    Peking University

  • BS in Intelligence Science and Technology, 2023

    Peking University

Publications

  1. Exploring beyond experiment: generating high-quality datasets of transition metal complexes with quantum chemistry and machine learning (2025)
  2. A noncanonical radical oxygenase mechanism enables the biosynthesis of widespread cardenolide toxins in plants (2025)
  3. Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling (2025)
  4. Regularized Second-Order Møller–Plesset Theory: Linear Scaling Implementation and Assessment on Large-Molecule Problems (2025)