4 papers
Toward Better Geometric Representations for Molecule Generative Models
Shaoheng Yan, Zian Li, Cai Zhou +3
Geometric representation-conditioned molecule generation provides an effective paradigm that decouples molecule representation modeling from structure generation. By decoupling mol…
FlashMol: High-Quality Molecule Generation in as Few as Four Steps
Xinyuan Wei, Zian Li, Shaoheng Yan +2
Generating chemically valid 3D molecular conformations is critical for computational drug discovery. Classical diffusion-based models like GeoLDM perform well but require hundreds…
LLMs Know More Than Words: A Genre Study with Syntax, Metaphor & Phonetics
Weiye Shi, Zhaowei Zhang, Shaoheng Yan +1
Large language models (LLMs) demonstrate remarkable potential across diverse language related tasks, yet whether they capture deeper linguistic properties, such as syntactic struct…
GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining
Shaoheng Yan, Zian Li, Muhan Zhang
The pretraining-finetuning paradigm has powered major advances in domains such as natural language processing and computer vision, with representative examples including masked lan…