Songtao Liu

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[Google Scholar] [Github]
Email: skl5761@psu.edu

Hi, this is Songtao. I’m currently a Ph.D. candidate advised by Prof. Peng Liu at Penn State. I received my B.S. in Computer Science and Data Science from Fudan University.

My research focuses on efficient machine learning and generative modeling, with an emphasis on developing algorithms that reduce inference cost and solve diverse problems across domains such as language and science.

I am on the industry job market for 2025-2026!

Selected Publications and Preprints

• Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based Models
  Songtao Liu, Hanjun Dai, Yue Zhao, Peng Liu
  International Conference on Machine Learning (ICML), 2024
  Oral Presentation
  [arXiv] [Code]

• Graph Adversarial Diffusion Convolution
  Songtao Liu, Jinghui Chen, Marinka Zitnik, Dinghao Wu
  International Conference on Machine Learning (ICML), 2024
  [arXiv] [Code]

• FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
  Songtao Liu, Zhengkai Tu*, Minkai Xu*, Zuobai Zhang*, Jian Tang, Peilin Zhao, Dinghao Wu
  International Conference on Machine Learning (ICML), 2023
  [arXiv] [Code]

• Local Augmentation for Graph Neural Networks
  Songtao Liu, Rex Ying, Hanze Dong, Lanqing Li, Tingyang Xu, Yu Rong, Peilin Zhao, Junzhou Huang, Dinghao Wu
  International Conference on Machine Learning (ICML), 2022
  [arXiv] [Code]

Professional Services

Conference/Journal Reviewer: ICML 2022/2024/2025, NeurIPS 2022/2023/2024, ICLR 2024/2025, AISTATS 2024, TMLR

Teaching

DS 330: Visual Analytics, Penn State, Spring 2025
DS 320: Data Integration and Fusion, Penn State, Spring 2024
DS/CMPSC 410: Programming Models for Big Data, Penn State, Fall 2023
IST 815: Foundations of Information Security and Assurance, Penn State, Fall 2023