A co-trained multifidelity mixture-of-experts MLIP partitions simulations into high- and low-capacity regions, maintains exact energy conservation and bulk modulus alignment, and runs more than twice as fast as a single high-fidelity model on a Pt+CO system.
Batatia,et al., The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
4 Pith papers cite this work. Polarity classification is still indexing.
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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.
Fine-tuned MACE MLIPs achieve lower mean absolute errors on catalytic reaction energies and barriers than from-scratch models, with a large fine-tuned model performing best on both metallic and oxide systems including out-of-distribution cases.
Electron dynamics in the aromatic pi cloud quench and amplify specific vibrational signals from a single water molecule bound to pyrene anion.
citing papers explorer
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Mixture of Experts Framework in Machine Learning Interatomic Potentials for Atomistic Simulations
A co-trained multifidelity mixture-of-experts MLIP partitions simulations into high- and low-capacity regions, maintains exact energy conservation and bulk modulus alignment, and runs more than twice as fast as a single high-fidelity model on a Pt+CO system.
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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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Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
Fine-tuned MACE MLIPs achieve lower mean absolute errors on catalytic reaction energies and barriers than from-scratch models, with a large fine-tuned model performing best on both metallic and oxide systems including out-of-distribution cases.
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Electron dynamics mediate the water-carbon {\pi} bond
Electron dynamics in the aromatic pi cloud quench and amplify specific vibrational signals from a single water molecule bound to pyrene anion.