83 citations · 119 across the 10 of their papers we have counts for
4 papers · 1 filter
Open Polymer Challenge: Post-Competition Report
Gang Liu, Sobin Alosious, Subhamoy Mahajan +9
Machine learning (ML) offers a powerful path toward discovering sustainable polymer materials, but progress has been limited by the lack of large, high-quality, and openly accessib…
Graph Diffusion Transformers for Multi-Conditional Molecular Generation
Gang Liu, Jiaxin Xu, Tengfei Luo +1
Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecular generation, integra…
Data-Centric Learning from Unlabeled Graphs with Diffusion Model
Gang Liu, Eric Inae, Tong Zhao +3
Graph property prediction tasks are important and numerous. While each task offers a small size of labeled examples, unlabeled graphs have been collected from various sources and a…
Graph Rationalization with Environment-based Augmentations
Gang Liu, Tong Zhao, Jiaxin Xu +2
Rationale is defined as a subset of input features that best explains or supports the prediction by machine learning models. Rationale identification has improved the generalizabil…