5 papers · 1 filter
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…
MISA: Mixture of Indexer Sparse Attention for Long-Context LLM Inference
Ruijie Zhou, Fanxu Meng, Yufei Xu +4
DeepSeek Sparse Attention (DSA) sets the state of the art for fine-grained inference-time sparse attention by introducing a learned token-wise indexer that scores every prefix toke…
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…
Rethinking Diffusion Models with Symmetries through Canonicalization with Applications to Molecular Graph Generation
Cai Zhou, Zijie Chen, Zian Li +7
Many generative tasks in chemistry and science involve distributions invariant to group symmetries (e.g., permutation and rotation). A common strategy enforces invariance and equiv…
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…