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most citedDeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies

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physics.chem-ph2026

Drifting to Boltzmann: Million-Fold Acceleration in Boltzmann Sampling with Force-Guided Drifting

Pipi Hu

Sampling molecular conformations from the Boltzmann distribution is essential for computational chemistry, but iterative diffusion methods are prohibitively slow. Drifting Models o…