Qianwei Tang — accepted AI-conference papers

2026

Coordinate Denoising for Non-Equilibrium Molecular Representation Learning

Qianwei Tang, Baile Xu, Jian Zhao, Furao Shen

CVPR 2026

Three-dimensional molecular representation learning has shown great promise in modeling chemical structures and their properties. However, most existing approaches implicitly assume molecules are at or near equilibrium states. This assumption breaks down for non-equilibrium structures--ubiquitous in

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2025

Equivariant Masked Position Prediction for Efficient Molecular Representation

Junyi An, Chao Qu, Yun-Fei Shi, XinHao Liu, Qianwei Tang, Fenglei Cao +1

ICLR 2025poster

Graph neural networks (GNNs) have shown considerable promise in computational chemistry. However, the limited availability of molecular data raises concerns regarding GNNs' ability to effectively capture the fundamental principles of physics and chemistry, which constrains their generalization capab…

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