3 accepted papers
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. P…
Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has been limited due to the challenges of training effective models across multiple chemical domains. To address this, we int…
Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world’s most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Dens…