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Yu-Qiang Li

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#machine learning Preprint Sep 2026

Equivariant Neural Primal-Dual Assignment for Maximum Common Edge Subgraphs

This work introduces Equivariant Neural Primal-Dual Assignment (ENPDA), which learns a shared matching policy and applies it to new pairs without further training, answering queries roughly three orders of magnitude faster and recovering its training cost after a few dozen queries.

Jia-Qing Xie, Yan-Chao Li, Zhuo Yang et al. · 0 citations
Preprint Aug 2026

Disagree to Accelerate: Closing the Loop on Diffusion Feature Forecasts

Training-free feature forecasting accelerates diffusion sampling by predicting features at skipped denoising steps. Recent work has mainly focused on designing stronger forecasters. Yet forecast error varies sharply across steps, and open-loop caches trust the forecast in full at every skipped step. This fixed trust is...

Yan-Chao Li, Jiaqing Xie, Ben Gao et al. · 0 citations
Open access Aug 2026

Reasoning BO: Enhancing Bayesian Optimization With the Reasoning Power of LLMs

Reasoning BO is introduced, a novel framework leveraging reasoning models to guide BO sampling while incorporating multi‐agent systems and knowledge graphs for online knowledge accumulation, and it is demonstrated that smaller LLMs, after post‐training, can achieve performance comparable to larger counterparts.

Zhuo Yang, Daolang Wang, Lingli Ge et al. · 0 citations
Jul 2026

MolGVR: A Chemistry-Grounded Framework for Text-to-Molecule Generation

The results suggest that coupling generation with executable verification and feedback-guided refinement is an effective way to improve text-to-molecule generation.

Qian Tan, Xuanyu Zhu, Lei Jiang et al. · 0 citations
Preprint Aug 2026

Reachability Is Not Realization: Tracing the Sources of LLM Benchmark Gains

This work establishes a question-level audit under fixed budgets, temperatures, and answer formats, and asks why reachable answers sometimes fail to appear, and test whether inference-time layer routing can expand reachability.

Yan-Chao Li, Wan-Hao Liu, Jia-Qing Xie et al. · 0 citations
Open access Aug 2026

Resolving Chemically Inequivalent 11B NMR Sites via Interpretable Hybrid Machine Learning

A manually verified, solvent-annotated 11B NMR data set constructed via a large language model (LLM)-assisted workflow provides a form of virtual spectral resolution, enabling the discrimination of chemically inequivalent boron sites that are difficult to resolve experimentally.

Peng-Hui Li, Ben Gao, Shi-Yang Wang et al. · 0 citations

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