1 citations · 1 across the 3 of their papers we have counts for
4 papers
Graph Forward Distribution Matching for Molecular Inverse Design
Yihan Zhu, Yuhan Liu, Brett Savoie +2
Achieving precise control over multiple properties without sacrificing chemical validity remains a central challenge in molecular inverse design. Existing reinforcement learning (R…
Controllable Molecular Generative Foundation Models
Yihan Zhu, Yuhan Liu, Weijiang Li +2
Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllabi…
ADEPT-PolyGraphMT: Automated Molecular Simulation and Multi-Task Multi-Fidelity Machine Learning for Polymer Property Generation and Prediction
Sobin Alosious, Yuhan Liu, Jiaxin Xu +4
The discovery of polymers with targeted properties is challenged by the vast chemical design space and the limited availability of consistent, high-quality data across multiple pro…
Active learning-enabled multi-objective design of thermally conductive and mechanically compliant polymers
Yuhan Liu, Jiaxin Xu, Renzheng Zhang +2
Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polym…