2 papers
physics.chem-ph2025
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
physics.chem-ph2024
Transferability of datasets between Machine-Learning Interaction Potentials
Samuel P. Niblett, Panagiotis Kourtis, Ioan-Bogdan MagdÄu +2
With the emergence of Foundational Machine Learning Interatomic Potential (FMLIP) models trained on extensive datasets, transferring data between different ML architectures has bec…