PROBE recasts MLIP uncertainty quantification as selective classification by training a compact discriminative classifier on frozen per-atom backbone embeddings, yielding a reliability probability that tracks actual error better than ensemble disagreement.
A recipe for scalable attention- based mlips: unlocking long-range accuracy with all-to-all node attention
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SOAP and SOAP-Muon optimizers deliver faster convergence and higher final accuracy than Adam for NequIP and Allegro MLIPs, with the largest gains under partial force supervision.
Structural pruning of SO(3) equivariant atomistic models from large checkpoints yields 1.5-4x fewer parameters and 2.5-4x less pre-training compute than small models trained from scratch, while outperforming them on most Matbench Discovery metrics and downstream tasks.
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.
This perspective article develops a definition of foundational MLIPs and poses six open questions that the authors believe will define future research in machine-learned interatomic potentials.
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Compact SO(3) Equivariant Atomistic Foundation Models via Structural Pruning
Structural pruning of SO(3) equivariant atomistic models from large checkpoints yields 1.5-4x fewer parameters and 2.5-4x less pre-training compute than small models trained from scratch, while outperforming them on most Matbench Discovery metrics and downstream tasks.
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Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
This perspective article develops a definition of foundational MLIPs and poses six open questions that the authors believe will define future research in machine-learned interatomic potentials.