Yuanqi Du

Yuanqi Du

PhD Student, Cornell University

Yuanqi Du

Yuanqi Du is a PhD candidate in Computer Science at Cornell University, where he studies the intersection of artificial intelligence and scientific discovery. His research centers on developing principled, efficient probabilistic and geometric models that are inspired by—and accelerating—discovery in the natural sciences. Yuanqi’s work has appeared in leading machine learning venues (NeurIPS, ICML, ICLR) and top-tier scientific journals, including Nature, Nature Machine Intelligence, Nature Computational Science, and JACS. Notably, two of his papers have been featured as cover articles in Nature Machine Intelligence and Nature Computational Science. He serves as an area chair for NeurIPS and regularly reviews for flagship journals in the Nature, Science, and ACS families. Yuanqi has also spent time at AMLab, University of Amsterdam (with Prof. Max Welling), and Microsoft Research. As a passionate community builder, Yuanqi has organized over 20 community events, including conferences, workshops, and seminars. He founded the series of AI for Science workshops, co-founded the Learning on Graphs conference and probabilistic inference workshops, and led an initiative AI for Science 101 building knowledge systems for AI for Science. He maintains a slack channel for communication and outreach about AI for Science (with 1300+ active researchers), feel free to join and say Hi to people here!

I am on the academic job market for positions that start from Fall 2026!

Research Interests

  • Probabilistic Machine Learning: Generative Models (includ. Large Language Models), Measure Transport, Stochastic Control, Sampling, Bayesian Inference
  • Structure and Geometry: Neural Architectures (e.g. Graphs and Sets), Equivariance, Symmetry, Tensor Networks
  • AI for Science: Molecular Design, Molecular Simulation (esp. Understanding Out-of-equilibrium Processes), Chemical Reaction and Synthesis

Additional topics I am interested in include: (Mechanistic) Interpretability, Science of Science, and Societal Impact of AI.

News & Upcoming Events