RESEARCH PAPER · Applied Sciences · 2023
Learning Hierarchical Representations for Explainable Chemical Reaction Prediction
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HiRXN: Hierarchical Attention-Based Representation Learning for Chemical Reaction
Journal of Chemical Information and Modeling · 2025-02-04
Yahui Cao, Tao Zhang, Xin Wayne Zhao, Haotong Li
Read original paper ↗ ·Geometric vs. global knowledge in GNNs: a controlled leakage study for early–late TS classification of the isomerization of the 2-norbornyl carbocation
Physical Chemistry Chemical Physics · 2026-01-01
Kabelo Phuti Mokgopa, Tendamudzimu Tshiwawa, Kevin Alan Lobb
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