On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
Submission Track: Findings
Submission Category: AI-Guided Design
Keywords: climate change, scientific discovery, material modeling, graph neural networks, generative models
TL;DR: We asses and mitigate the impact suffered by geometric GNNs when predicting the relaxed energy of a catalyst-adsorbate reaction which lacks relative geometric information between the adsorbate and the catalyst.
Abstract: The use of machine learning for material property prediction and discovery has traditionally centered on graph neural networks that incorporate the geometric configuration of all atoms. However, in practice not all this information may be readily available, e.g.~when evaluating the potentially unknown binding of adsorbates to catalyst. In this paper, we investigate whether it is possible to predict a system's relaxed energy in the OC20 dataset while ignoring the relative position of the adsorbate with respect to the electro-catalyst. We consider SchNet, DimeNet++ and FAENet as base architectures and measure the impact of four modifications on model performance: removing edges in the input graph, pooling independent representations, not sharing the backbone weights and using an attention mechanism to propagate non-geometric relative information.
We find that while removing binding site information impairs accuracy as expected, modified models are able to predict relaxed energies with remarkably decent MAE. Our work suggests future research directions in accelerated materials discovery where information on reactant configurations can be reduced or altogether omitted.
Submission Number: 76
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