Lars L. Schaaf

1. A foundation model for atomistic materials chemistry
   2023/12/29 by Ilyes Batatia, Philipp Benner, Batatia, Ilyes +182 · 5 voices · 141 citations
   Materials Science · Decision Sciences · #physics.chem-ph #cond-mat.mtrl-sci
2. Rem3Di: Learning smooth, chiral 3D molecular descriptors from atomistic foundation models
   2026/07/22 by Steffen Wedig, Felix Burton, Rokas Elijošius +2 · 1 voice
   #physics.chem-ph #physics.atm-clus #physics.comp-ph
3. Equivariant Matrix Function Neural Networks
   2023/10/16 by Ilyes Batatia, Lars L. Schaaf, Batatia, Ilyes +9 · 1 citation
   Computer Science · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Neural Networks and Reservoir Computing #Quantum many-body systems
4. Multi-head committees enable direct uncertainty prediction for atomistic foundation models
   2025/08/13 by Hubert Beck, Pavol Simko, Beck, Hubert +7 · 2 citations
   Materials Science · Biochemistry, Genetics and Molecular Biology · Computer Science · #Machine Learning in Materials Science #Advanced Electron Microscopy Techniques and Applications #Machine Learning and Algorithms