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ConfDock: Atom-specific Uncertainty Quantification for Molecular Docking via Conformal Prediction
Molecular docking is widely used in structure-based drug discovery, yet most approaches provide point estimates without rigorous …
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Thermally Activated Snap-through Transitions Controlled by Tunable Metastability
The effects of thermal fluctuations on the morphology of two-dimensional materials are hard to harness. We propose that a geometrically …
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