Mingkang Liu, Zhanghao Zhouyin, Guanghui Wang, Daye Zheng, Lei Shen, Qiangqiang Gu
Density functional theory (DFT) gives the electronic structure of materials, but its cost limits large-supercell calculations and materials screening. Machine-learned Hamiltonians bypass the self-consistent cycle but are usually system-specific; universal ones could cover new compositions and disordered solids. Such models must generalize across chemistry and keep downstream properties physical, while staying inexpensive for large cells. Here we introduce UniTB, a universal E(3) equivariant Hamiltonian representation framework that integrates physical priors rooted in density-functional tight-binding theory with deep learning. UniTB's network, which corrects a prior Hamiltonian, generalizes across chemistry through a mixture of experts routed by that prior and a charge-equilibration head as in self-consistent-charge tight binding. A projection bounds band shifts from the prior, suppressing spurious states and keeping downstream properties physical. We provide the fastest SO(2) tensor-product GPU kernels for the network. The variant UniTB-Flash assembles its prior from two-center tables at $O(N)$ cost for $N$ atoms, against $O(N\log N)$ on a grid. Trained on 29,242 crystals, UniTB reaches a 0.48 meV matrix-element error on nonmagnetic test crystals spanning 68 elements. Without amorphous training data, both models agree with DFT optics and conductivity of amorphous Ge-Sb-Te. UniTB-Flash ranks candidates with no significant difference from UniTB, whose property values are more accurate; together they screen 16,195 crystals for five application domains of industrial relevance.
Zhihao Lin, Ziqi Zhu, Hao Huang, Guanghui Wang, Peiyang He
Literary translation poses unique challenges due to the scarcity of high-quality annotated data and the need to balance expression fluency with literary effect. We present a multi-aspect iterative refinement framework that generates high-quality translation references and preference data through specialized LLM translators, each targeting a distinct quality dimension. We leverage the generated data for supervised fine-tuning and reinforcement learning. Experiments show that our generated references outperform the original ground truth for SFT by 8.65 CEA100 points. For reinforcement learning, we find that DPO leads to performance degradation in this setting, while leveraging an explicit reward model for GRPO yields an additional 1.51 point improvement. We attribute this to the stability of two-stage training and GRPO’s online exploration capability. Our resulting models, LitMT-8B and LitMT-14B, achieve 67.25 and 69.07 CEA100 respectively on the MetaphorTrans English-to-Chinese literary translation benchmark, competitive with Claude Sonnet 4.5 at 68.43, and demonstrate strong generalization to out-of-domain literary work (i.e., O. Henry).
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cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 6: Industry Track) · 2026 · 正式发表