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quantum-mechanical energy

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Co-occurring keywords · papers mentioning both

chemical accuracy (1) graph neural network (1) molecular representation learning (1) molecular property prediction (1) invariant representation (1) molecular representation (1) atomization energy (1) graph-like data (1) graph-like molecular data (1) atomization energy prediction (1)

Papers

Learning Invariant Representations of Molecules for Atomization Energy Prediction NeurIPS 2012