249 citations · 260 across the 7 of their papers we have counts for
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physics.chem-ph2025★ 5 cited
Multi-head committees enable direct uncertainty prediction for atomistic foundation models
Hubert Beck, Pavol Simko, Lars L. Schaaf +2
Machine learning potentials have become a standard tool for atomistic materials modelling. While models continue to become more generalisable, an open challenge relates to efficien…
cs.LG2025★ 3 cited
Implicit Neural Representations for Chemical Reaction Paths
Kalyan Ramakrishnan, Lars L. Schaaf, Chen Lin +2
We show that neural networks can be optimized to represent minimum energy paths as continuous functions, offering a flexible alternative to discrete path-search methods such as Nud…