83 citations · 203 across the 18 of their papers we have counts for
4 papers · 1 filter
Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning
Gang Liu, Michael Sun, Wojciech Matusik +2
While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty st…
Learning Molecular Representation in a Cell
Gang Liu, Srijit Seal, John Arevalo +4
Predicting drug efficacy and safety in vivo requires information on biological responses (e.g., cell morphology and gene expression) to small molecule perturbations. However, curre…
Superior Polymeric Gas Separation Membrane Designed by Explainable Graph Machine Learning
Jiaxin Xu, Agboola Suleiman, Gang Liu +5
Gas separation using polymer membranes promises to dramatically drive down the energy, carbon, and water intensity of traditional thermally driven separation, but developing the me…
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…