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Bottom-Up Coarse-Graining: Principles and Perspectives.Journal of Chemical Theory and Computation2022,18, 5759–5791

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Theory of fracture initiation and propagation in viscoelastic media

cond-mat.soft · 2026-05-13 · conditional · novelty 8.0

A PVW-based framework predicts viscoelastic crack delay times and crack evolution under arbitrary loads while introducing a path-independent J-integral that yields a generalized Griffith criterion for delayed fracture.

Sparse Spectral Imaging for Thickness Mapping of 3R-MoS$_2$ on PDMS

physics.optics · 2026-05-11 · unverdicted · novelty 6.0

Sparse sampling of reflectance with five strategically chosen near-IR bandpass filters combined with a multivariate Gaussian model enables non-destructive thickness mapping of 3R-MoS2 on PDMS up to 691 nm with average 8.3 nm 95% CI width.

Enhancing molecular dynamics with equivariant machine-learned densities

physics.chem-ph · 2026-04-27 · unverdicted · novelty 6.0

DenSNet learns the Hohenberg-Kohn map to electron density with equivariant networks and delta-learning, then maps density to energy, producing stable MD trajectories whose infrared spectra match experiment and DFT on ethanol, ethanethiol, resorcinol, and polythiophene oligomers.

Simultaneous Fragment Docking for Geometrically Linkable Pose Pairs

q-bio.BM · 2026-04-16 · unverdicted · novelty 6.0

Q-SFD, a QUBO formulation for simultaneous fragment docking with an added inter-fragment distance term, approximately doubles top-1 recovery of reconstruction-feasible pose pairs and places at least one feasible pair in the top-5 for over 90% of benchmark cases without losing pose accuracy.

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