5 citations · 7 across the 5 of their papers we have counts for
3 papers · 1 filter
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
Gaussian Approximation Potentials: theory, software implementation and application examples
Sascha Klawohn, Gábor Csányi, James P. Darby +3
Gaussian Approximation Potentials are a class of Machine Learned Interatomic Potentials routinely used to model materials and molecular systems on the atomic scale. The software im…
Massively Parallel Fitting of Gaussian Approximation Potentials
Sascha Klawohn, James R. Kermode, Albert P. Bartók
We present a data-parallel software package for fitting Gaussian Approximation Potentials (GAPs) on multiple nodes using the ScaLAPACK library with MPI and OpenMP. Until now the ma…