Schaaf, Lars L.

1. A foundation model for atomistic materials chemistry
   2023/12/29 by Ilyes Batatia, Philipp Benner, Batatia, Ilyes +182 · 5 voices · 138 citations
   Materials Science · Decision Sciences · #physics.chem-ph #cond-mat.mtrl-sci
2. Equivariant Matrix Function Neural Networks
   2023/10/16 by Ilyes Batatia, Batatia, Ilyes, Lars L. Schaaf +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
3. Multi-head committees enable direct uncertainty prediction for atomistic foundation models
   2025/08/13 by Hubert Beck, Beck, Hubert, Pavol Simko +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
4. Implicit Neural Representations for Chemical Reaction Paths
   2025/02/20 by Ramakrishnan, Kalyan, Schaaf, Lars L., Lin, Chen +2 · 1 citation
   #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG)