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physics.chem-ph2024
BoostMD: Accelerating molecular sampling by leveraging ML force field features from previous time-steps
Lars L. Schaaf, Ilyes Batatia, Christoph Brunken +2
Simulating atomic-scale processes, such as protein dynamics and catalytic reactions, is crucial for advancements in biology, chemistry, and materials science. Machine learning forc…
quant-ph2024★ 1 cited
Unified Framework for Matchgate Classical Shadows
Valentin Heyraud, Héloise Chomet, Jules Tilly
Estimating quantum fermionic properties is a computationally difficult yet crucial task for the study of electronic systems. Recent developments have begun to address this challeng…