AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion

arXiv:2405.03962v1 Announce Type: new
Abstract: Determining the optimal configuration of adsorbates on a slab (adslab) is pivotal in the exploration of novel catalysts across diverse applications. Traditionally, the quest for the lowest energy adslab configuration involves placing the adsorbate onto the slab followed by an optimization process. Prior methodologies have relied on heuristics, problem-specific intuitions, or brute-force approaches to guide adsorbate placement. In this work, we propose a novel framework for adsorbate placement using denoising diffusion. The model is designed …

abstract applications arxiv cs.lg denoising diffusion diverse diverse applications energy exploration heuristics novel optimization physics.chem-ph pivotal placement prior process quest type via