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STFC Daresbury Laboratory
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Quantum computing could revolutionize predictive simulations by significantly reducing uncertainty in computed energies and material stability, challenging the limits of classical methods.
Multihead replay not only preserves out-of-distribution robustness but also consistently outperforms models trained from scratch across diverse chemical tasks.
Forget generic MLIPs: MACE-POLAR-1 nails long-range electrostatics, slashing errors in protein-ligand binding and crystal energies.
