Runzhe Liu

Runzhe Liu, Biquan Bie, Zihao Wang et al.

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.

Runzhe Liu, Zihao Wang, Wenbo Yang et al.

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.