Xixian Liu — accepted AI-conference papers

2026

PerturbDiff: Functional Diffusion for Single-Cell Perturbation Modeling

Xinyu Yuan, Xixian Liu, Ya Shi Zhang, Zuobai Zhang, Hongyu Guo, Jian Tang

ICML 2026poster

Building _Virtual Cells_ that can accurately simulate cellular responses to perturbations is a long-standing goal in systems biology. A fundamental challenge is that high-throughput single-cell sequencing is destructive: the same cell cannot be observed both before and after a perturbation. Thus, pe…

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2025

Learning 3D Anisotropic Noise Distributions Improves Molecular Force Fields

Xixian Liu, Rui Jiao, Zhiyuan Liu, Yurou Liu, Yang Liu, Ziheng Lu +3

NeurIPS 2025poster

Coordinate denoising has emerged as a promising method for 3D molecular pretraining due to its theoretical connection to learning molecular force field. However, existing denoising methods rely on oversimplied molecular dynamics that assume atomic motions to be isotropic and homoscedastic. To addres…

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