arXiv subjects

Runzhe Liu

Publications and source records attributed to Runzhe Liu.

3 recordsLinked to original sources

arXiv2026

Game Theory Driven Multi-Agent Framework Mitigates Language Model Hallucination

The application of lightweight Large Language Models in rule-based scientific domains remains severely limited by their tendency to mimic linguistic patterns rather than reproduce axiomatic reasoning, causing frequent hallucinations. Here, we show that G-Frame, an adaptive multi-agent framework integrating Bayesian and team game principles, establishes an automated closed-loop for high-quality data synthesis and model training. By forcing the internalization of domain constraints through structured reasoning, we synthesized a specialized corpus of 363,045 chains-of-thought and 199,589 question-answer pairs. The resulting 7B model OmniChem achieves performance parity with GPT 4o mini on custom benchmarks and ChemBench while exhibiting a 79.46% reduction in hallucinations relative to its base architecture. We further demonstrate the advanced capabilities of OmniChem in molecular design and synthesis planning. This work establishes a scalable paradigm utilizing adaptive multi-agents to overcome inherent reasoning deficiencies, offering a feasible pathway for accelerating knowledge discovery in specialized scientific fields.

cs.AI↗

arXiv2026

Synergizing Physically Constrained MCMC and Chemical-Informed Gaussian Processes for Reaction Network Discovery

Extracting interpretable governing equations from sparse, noisy chemical time-series data remains difficult because discrete reaction topology and continuous kinetic parameters are tightly coupled. We present PC-MCMC-CIGP, a reproducible gray-box workflow that combines spike-and-slab topology sampling, hard conservation and thermodynamic screening, and a Chemical-Informed Gaussian Process (CIGP) residual model for parameter calibration and experimental design. The methodological contribution is not a new MCMC or GP family in isolation; rather, it is the integration of these components into a physically constrained workflow with explicit uncertainty-aware acquisition choices. On the H2 + Br2 benchmark, the constrained sampler distinguishes elementary radical pathways from deceptive phenomenological fits in our experiments. On styrene epoxidation, the CIGP optimization loop improves final yield by 12.5% over the reported GP-BO baseline. A new 10-seed acquisition study shows that EI, GWU, PC-EI, uncertainty sampling, discrepancy hunting, and random search have different trade-offs: PC-EI substantially reduces low-yield BO suggestions, while EI-style criteria give the strongest final-yield performance.

cs.LG↗

arXiv2023

Observation of Flat Band and Van Hove Singularity in Non-superconducting Nitrogen-doped Lutetium Hydride

Hydrogen-rich materials offer a compelling avenue towards room temperature superconductivity, albeit under ultra-high pressure. However, the experimental investigation of the electronic band structure remains elusive, due to the inherent instability of most of the hydrogen-rich materials upon pressure release. Very recently, nitrogen-doped lutetium hydride was claimed to host room temperature superconductivity under near ambient pressure but was disproven by following works. Upon decompression, nitrogen doped lutetium hydride manifests a stable metallic phase with dark blue color. Moreover, high temperature superconductivity has been reported in lutetium hydrides Lu4H23 (~71 K) under around 200 GPa. These properties engender an unprecedented opportunity, allowing for the experimental investigation of the electronic band structure intrinsic to hydrogen-rich material. In this work, using angle resolved photoemission spectroscopy to investigate the non-superconducting nitrogen doped lutetium hydride, we observed significant flat band and Van Hove singularity marginally below the Fermi level. These salient features, identified as critical elements, proffer potential amplifiers for the realization of heightened superconductivity, as evidenced by prior research. Our results not only unveil a confluence of potent strong correlation effects and anisotropy within the Lu-H-N compound, but also provide a prospect for engineering high temperature superconductivity through the strategic manipulation of flat band and the VHS, effectively tailoring their alignment with the Fermi energy.

cond-mat.supr-con↗