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catalyst discovery

2 papers

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Co-occurring keywords · papers mentioning both

kohn-sham equation (1) charge density (1) charge-density learning (1) catalyst modeling (1) atomic simulation (1) force prediction (1) graph neural network (1) combinatorial generalization (1) graph parallelism (1) density functional theory (1)

Papers

Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach NeurIPS 2023 Towards Training Billion Parameter Graph Neural Networks for Atomic Simulations ICLR 2022