Margraf, Johannes T.

1. A foundation model for atomistic materials chemistry
   2023/12/29 by Ilyes Batatia, Batatia, Ilyes, Philipp Benner +182 · 5 voices · 200 citations
   Decision Sciences · Materials Science · Physics and Astronomy · #physics.chem-ph #cond-mat.mtrl-sci
2. Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules
   2020/11/28 by Johannes Gasteiger, Shankari Giri, Gasteiger, Johannes +5 · 44 citations
   Chemistry · Computer Science · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications #cs.LG #physics.chem-ph #physics.comp-ph