Multimodal Language and Graph Learning of Adsorption Configuration in Catalysis (2401.07408v4)

Abstract: Adsorption energy is a reactivity descriptor that must be accurately predicted for effective ML application in catalyst screening. This process involves determining the lowest energy across various adsorption configurations on a catalytic surface, which can exhibit very similar energy values. While graph neural networks (GNNs) have shown great success in computing the energy of catalyst systems, they rely heavily on atomic spatial coordinates. In contrast, transformer-based LLMs can directly use human-readable text inputs, potentially bypassing the need for detailed atomic positions. However, these LLMs often struggle with accurately predicting the energy of adsorption configurations. Our study addresses this limitation by introducing a self-supervised multi-modal learning approach called graph-assisted pretraining, which connects well-established GNNs with emerging LLM applications. This method reduces the MAE of energy prediction for adsorption configurations by about 10%. Furthermore, our findings demonstrate that graph-assisted pretraining enhances fine-tuning with different datasets, indicating the transferability of this approach. This method also redirects the model's attention toward adsorption configuration, rather than individual adsorbate and catalyst information, similar to common domain knowledge. Building on this, we propose using generative LLMs to create text inputs for the predictive model, based solely on chemical composition and surface orientation, without relying on exact atomic positions. This demonstrates a potential use case of LLMs in energy prediction without geometric information.