2025 "molecular representation learning" Papers

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BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models

Evan Antoniuk, Shehtab Zaman, Tal Ben-Nun et al.

NeurIPS 2025posterarXiv:2505.01912
6
citations

DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-based 3D Molecular Pre-training

Yurou Liu, Jiahao Chen, Rui Jiao et al.

ICLR 2025poster
5
citations

Learning Molecular Representation in a Cell

Gang Liu, Srijit Seal, John Arevalo et al.

ICLR 2025posterarXiv:2406.12056
12
citations

On the Expressive Power of Sparse Geometric MPNNs

Yonatan Sverdlov, Nadav Dym

ICLR 2025posterarXiv:2407.02025
6
citations

Self-Supervised Diffusion Models for Electron-Aware Molecular Representation Learning

Gyoung S. Na, Chanyoung Park

ICLR 2025poster