Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the network energy profile with GAME-Net-UQ, an uncertainty quantification-based DFT-trained graph neural network.
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group
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