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Yu Liu

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Preprint Oct 2026

Time-Reversal Selection Rule for Twist Disorder

Random layer rotations are ubiquitous in layered matter, from turbostratic films to rotationally disordered crystals, and strongly suppress transport across the layers. Generated by a symmetry operation, this disorder is absent on the rotation axis, so the thickness laws of conduction are set by how fast backscattering...

Peng Kang, Da Wan, Shu-Lin Bai et al. · 0 citations
#artificial intelligence Open access Oct 2026

Trillion-scale integrated framework for high-throughput materials databases and seamless sharing

Artificial intelligence is accelerating materials discovery, yet for complex systems such as high-entropy alloys, exhaustive exploration of their immense composition spaces is computationally intractable. Here we propose an integrated framework that enables large-scale exploration with reduced resource demands. Our f...

Xiao-Ya Huang, Yu Liu, Shuo Shi et al. · 0 citations
Preprint Sep 2026

Predicting energy and structural response to force correction in molecular dynamics

We predict how force correction changes energy exchange and structural statistics by measuring leading response coefficients on shared reference trajectories. Residual power and the displacement virial distinguish the transfer of energy from the change in restoring forces, including intermittent reference updates. Inde...

Peng Kang, Da Wan, Shu-Lin Bai et al. · 0 citations
Aug 2026

Deep Reinforcement Learning-Guided Design of Broadband Electromagnetic Wave Absorbing Coatings

Artificial intelligence-assisted design of electromagnetic wave absorbing coatings is often restricted to geometry or topology optimization within fixed materials. Here, we present a modular particle swarm optimization−proximal policy optimization (PSO−PPO) framework for radar-absorbing metastructures that combines a...

Si-Rui Fan, Da Wan, Q. Zou et al. · 0 citations
Preprint Sep 2026

The energetics of force errors in machine-learned molecular dynamics

The framework connects force tolerances to reference-energy transfer, providing a physical basis for potential assessment and adaptive reference allocation, and establishes a directional residual-work coefficient combining directional curvature mismatch with the spatial distribution of the residual response.

Peng Kang, Da Wan, Shu-Lin Bai et al. · 1 citation

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