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cs.LG2025
Equivariant Masked Position Prediction for Efficient Molecular Representation
Junyi An, Chao Qu, Yun-Fei Shi +4
Graph neural networks (GNNs) have shown considerable promise in computational chemistry. However, the limited availability of molecular data raises concerns regarding GNNs' ability…
cs.LG2025
Hierarchical Refinement: Optimal Transport to Infinity and Beyond
Peter Halmos, Julian Gold, Xinhao Liu +1
Optimal transport (OT) has enjoyed great success in machine learning as a principled way to align datasets via a least-cost correspondence, driven in large part by the runtime effi…