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cs.LG2026
Learning Repetition-Invariant Representations for Polymer Informatics
Yihan Zhu, Gang Liu, Eric Inae +2
Polymers are large macromolecules composed of repeating structural units known as monomers and are widely applied in fields such as energy storage, construction, medicine, and aero…
cs.LG2025★ 2 cited
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…
cs.LG2024
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…