arXiv subjects

Mingkang Liu

Publications and source records attributed to Mingkang Liu.

7 recordsLinked to original sources

arXiv2026

Parallelism-Aligned Pruning and Round-Aware Context Reuse for On-Device Multimodal Agents

On-device multimodal agents are limited by two deployment mismatches: pretrained attention structures may not divide evenly across the compute cores of an edge accelerator, causing irregular partitions; and standard prefix caching keeps historical visual tokens in the persistent KV cache, whose capacity grows with the number of rounds. We present PARC, which combines parallelism-aligned structured pruning with lifetime-aware KV-cache reorganization. At the model level, it uses first-order Taylor importance and grouped-query-attention-aware selection to make attention dimensions divisible by the target core count while preserving the query-to-key/value ratio and head dimension. At runtime, it separates the system prompt, persistent text history, and transient visual observations by lifetime, updating text history during tool execution so that historical images leave the persistent cache and more interaction rounds fit a fixed budget. On 2,062 GUI actions, the incremental interface shows no accuracy regression, and task-aware recovery training restores 98.7% of the action-type accuracy gap and the coordinate hit rate to the original level. Under seven-core deployment, hardware-aligned pruning reduces vision-encoder latency by 11.4%, improves decoding throughput by 23.8%, and lowers per-heap high-water memory by 12.7%; a parameter-matched control confirms that the speedup stems mainly from core alignment rather than parameter reduction.

cs.AI↗

arXiv2026

Physical structure as an organizing principle for universal Hamiltonian learning

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.

cond-mat.mtrl-sci↗

arXiv2026

RCSD: Reinforcement and Continual Learning for Domain-Specific Speculative Decoding

Speculative decoding accelerates large language model inference by employing a compact draft model to propose candidate tokens that are verified in parallel by a target model. Conventional training relies on soft-label distillation, which forces the draft model to mimic the target's full output distribution, including high-entropy regions that degrade acceptance rates and increase early rejection risk. We propose RCSD (Reinforcement and Continual Learning for Speculative Decoding), a training framework that aligns draft model optimization with the system-level objective of maximizing acceptance length. RCSD leverages naturally occurring accepted and rejected sequences during speculative inference to construct implicit preference pairs, with masked loss to avoid penalizing target-aligned tokens. Evaluated across multiple benchmarks, RCSD improves average acceptance length by 35% over HASS and achieves 1.35x faster end-to-end inference than HASS on practical workloads, without compromising generation quality.

cs.CL↗

arXiv2026

LLM2Cert: LLM Synthesis of Certificates with SMT/Lean Verification

Lyapunov functions and barrier certificates give state-space guarantees of stability and safety, but synthesizing and verifying them---especially for nonlinear, high-dimensional systems---remains an open challenge. Existing pipelines verify candidates with numerical solvers (sum-of-squares programs), interval methods, or satisfiability-modulo-theories (SMT) solvers, which often require relaxations, are conservative, or scale poorly with model dimension and nonlinearity. These limitations have also shaped benchmark design: standard test suites are dominated by low-dimensional polynomial systems chosen to suit what solvers can handle rather than what engineering applications require. We address both sides of this challenge. First, we introduce DynaCertBench, a benchmark of 105 instances: 80 non-redundant systems curated from the literature, extended with high-dimensional and control-constrained variants and new nonlinearly coupled systems, comprehensively spanning stability, region-of-attraction, forward-invariance, and safety tasks. Second, we present LLM2Cert, an LLM-driven framework that synthesizes candidate certificates and verifies them against their proof obligations: each obligation is routed to an SMT solver or directly to the Lean Proof-Repair agent. On DynaCertBench, LLM2Cert verifies 81 of 105 instances ($77.1\%$), a $17.1$ percentage point improvement over one-shot proposal without feedback. On the 81 fixed certificates, LLM2Cert verifies 22 that All-SMT leaves unresolved. Code and data are available at https://github.com/FormalCert-AI/llm2cert.

eess.SY↗

arXiv2026

A Density-Matrix Framework for Electronic-Structure Analysis of Electrolytes for Lithium Batteries

Electrolyte reactivity in lithium batteries is shaped by molecular functional groups, Li$^{+}$ solvation and salt-anion participation. Conventional quantum chemistry is too computationally expensive for systematic analysis of diverse electrolyte molecules and their local solvation environments. Here we present EMolStudio, a density-matrix-centered AI platform for electronic-structure prediction and analysis. Its workflow integrates molecular functionalization, explicit Li$^{+}$ first-shell assembly, density-matrix prediction, and electronic-structure parsing. Applied to 163,655 functionalized molecules and 22,500 first-shell clusters across four lithium salts, we find that 1) functionalization separates CO$_{2}$Me, CN, F/CF$_{3}$, and sulfonyl groups by distinct shifts in frontier levels, electrostatic potential, and Li$^{+}$-donor contact; 2) anion identity reshapes frontier-orbital localization, with LiTDI anchoring the highest occupied orbital on the anion across the library. By carrying a unified density-matrix representation from molecular functionalization to salt-resolved solvation shells, EMolStudio provides a general platform for understanding and designing battery electrolytes.

cs.AI↗

arXiv2026

Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screening

Discovering nonlinear optical (NLO) materials with strong shift current response, particularly in the infrared (IR) regime, is essential for next-generation optoelectronics yet remains highly challenging in both experiments and theory, which still largely relies on case by case studies. Here, we employ a high-throughput screening strategy, applying a multi-step filter to the Materials Project database (>154,000 materials), which yielded 2,519 candidate materials for detailed first-principle evaluation. From these calculations, we identify 32 NLO materials with strong shift current response ($σ$ > 100 $μA/V^2$). Our work reveals that layered structures with $C_{3v}$ symmetry and heavy $p$-block elements (e.g. Te, Sb) exhibit apparent superiority in enhancing shift current. More importantly, 9 of these compounds show shift current response peaks in the IR region, with the strongest reaching 616 $μA/V^2$, holding significant application potential in fields such as IR photodetection, sensing, and energy harvesting. Beyond identifying promising candidates, this work establishes a comprehensive and high-quality first-principles dataset for NLO response, providing a solid foundation for future AI-driven screening and accelerated discovery of high-performance NLO materials, as demonstrated by a prototype machine-learning application.

cond-mat.mtrl-sci↗

arXiv2024

Uni-Electrolyte: An Artificial Intelligence Platform for Designing Electrolyte Molecules for Rechargeable Batteries

Electrolyte is a very important part of rechargeable batteries such as lithium batteries. However, the electrolyte innovation is facing grand challenges due to the complicated solution chemistry and infinite molecular space (>1060 for small molecules). This work reported an artificial intelligence (AI) platform, namely Uni-Electrolyte, for designing advanced electrolyte molecules, which mainly includes three parts, i.e. EMolCurator, EMolForger, and EMolNetKnittor. New molecules can be designed by combining high-throughput screening and generative AI models from more than 100 million alternative molecules in the EMolCurator module. The molecule properties including frontier molecular orbital information, formation energy, binding energy with a Li ion, viscosity, and dielectric constant, can be adopted as the screening parameters. The EMolForger, and EMolNetKnittor module can predict the retrosynthesis pathway and reaction pathway with electrodes for a given molecule, respectively. With the assist of advanced AI methods, the Uni-Electrolyte is strongly supposed to discover new electrolyte molecules and chemical principles, promoting the practical application of next-generation rechargeable batteries.

cond-mat.mtrl-sci↗