"molecular dynamics modeling" Papers

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MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra

Liang Wang, Shaozhen Liu, Yu Rong et al.

ICLR 2025arXiv:2502.16284
9
citations

Symmetry-Preserving Conformer Ensemble Networks for Molecular Representation Learning

Yanqiao Zhu, Yidan Shi, Yuanzhou Chen et al.

NEURIPS 2025