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版本更新 · v2arXiv:2607.09737

Q-Score: A Quantum-Native Scoring Function for Molecular Docking

Kangyu Zheng, Yidong Zhou, Ruihao Li, Zixin Ding, Zhiding Liang, Shaohua Li

原文摘要

Molecular docking predicts how a small molecule binds to a protein and is a key bottleneck in drug discovery. Classical scoring functions sum empirical pairwise contacts, blind to quantum-mechanical effects like orbital charge transfer that govern binding specificity. We introduce Q-Score, encoding GNN-predicted orbital donor-acceptor energies into a weighted graph and scoring binding by solving a maximum-weight vertex clique problem via Digitized-Counterdiabatic QAOA. Each interaction anchor maps to one qubit and compatibility constraints become edges. Across 11 protein targets, DC-QAOA recovers the exact optimum on 8 at 10 qubits. On 1000 AI-generated molecules, Q-Score is orthogonal to classical scoring with Spearman rho of 0.05, driven by orbital quality with rho of 0.90, and free of molecular-weight bias, enriching for strong orbital interactions at twice the random rate. DC-QAOA achieves a mean approximation ratio of 0.94 with 52 percent exact. Execution of 1000 circuits on IBM Eagle confirms 6-qubit solvability on NISQ hardware.

physics.chem-ph · cs.LG

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arXiv ↗PDF ↗
新论文 · v1arXiv:2611.02677

Visuo-tactile Diffusion Policy for Robotic Manipulation with Auxiliary Tactile Dynamics Prediction

Kaihong Ouyang, Zihao Su, Chengxuan Zheng, Weiyi Lai, Dong Zhou

原文摘要

Long-horizon robotic assembly requires reliable perception and action across grasping, alignment, and insertion. Vision captures global object pose and scene context, where as fingertip touch provides local contact cues that are especially useful as contact states change. We present a visuotactile diffusion policy that combines four-step histories from two camera views and two fingertip tactile images to condition action-sequence generation. A recurrent temporal representation integrates recent observations from both modalities. To encourage it to capture how contact evolves under action, an auxiliary objective predicts fingertip-image changes two steps ahead from the temporal representation and demonstrated actions. This objective is used only during training and adds no inference-time computation. Across three independent training seeds in MuJoCo assembly experiments, the full model achieves an average success rate of $59.0\% \pm 2.6\%$, improving on the visual-only baseline ($42.7\% \pm 1.5\%$) by 16.3 percentage points.

cs.RO

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arXiv ↗PDF ↗
版本更新 · v2arXiv:2607.23983

Community HydroAgent: Formalizing Forecaster Expertise into Skill-Orchestrated Flood Forecasting Workflows

Qingyi Yang, Siqian Qiu, Bing Li, Xu Shan, Jia Feng, Shunan Zhou, Xudong Zhou, Tiantian Xing 等 23 位作者

原文摘要

Operational flood forecasting depends on tacit forecaster expertise that is difficult to formalize, audit, and transfer. Although artificial intelligence methods have advanced flood prediction and model-error correction, few studies explicitly represent the tacit expert rules, review checkpoints, and workflow constraints that connect model outputs to operational warning decisions. Here, we propose Community HydroAgent for Flood Forecasting (CHA-Flood), a skill-orchestrated agent framework that embeds Large Language Models (LLMs) into a model-driven flood forecasting workflow, where each skill encodes explicit rules to bound LLM reasoning. We validated its effectiveness using five state-of-the-art LLMs in the South Yamhill River basin (USA). Prior judgment captures observed peak flow and flood volume within 5% tolerance in 10 and 11 out of 14 events, and 5-fold cross-validation over 129 events yields Pearson correlations of 0.62 and 0.84. Building on a high-baseline scheme library (average KGE 0.890), the guided scheme selection further improves KGE by 0.023-0.154. All five tested LLMs successfully execute the CHA-Flood workflow with comparable judgment accuracy (each spanning 40%-80% across cross-validation folds) but with substantial cost differences. Removing only the language-model narrowing lowers median KGE from 0.723-0.753 to 0.662 for all five LLMs, indicating that the gain comes from LLM reasoning rather than from the choice of LLM. CHA-Flood does not aim to replace human forecasters; instead, it translates their tacit expertise into an auditable and reproducible workflow. This skill-orchestrated paradigm demonstrates how explicit rule boundaries can guide LLM reasoning to complement physically based simulation in next-generation flood forecasting.

physics.geo-ph · cs.LG

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arXiv ↗PDF ↗
首次观测 · 记录 #1ACL Anthology · ACL 2026:acl:2026.acl-long.1185ACL Anthology · ACL 2026

S2G-RAG: Structured Sufficiency and Gap Judging for Iterative Retrieval-Augmented QA

Minghan Li Soochow University, Junjie Zou, Xinxuan Lv, Chao Zhang, Guodong Zhou Soochow University, China

原文摘要

Retrieval-Augmented Generation (RAG) grounds language models in external evidence, but multi-hop question answering remains difficult because iterative pipelines must control what to retrieve next and when the available evidence is adequate. In practice, systems may answer from incomplete evidence chains, or they may accumulate redundant or distractor-heavy text that interferes with later retrieval and reasoning. We propose S2G-RAG (Structured Sufficiency and Gap-judging RAG), an iterative framework with an explicit controller, S2G-Judge. At each turn, S2G-Judge predicts whether the current evidence memory supports answering and, if not, outputs structured gap items that describe the missing information. We map these gap items into the next retrieval query, producing stable multi-turn retrieval trajectories. To reduce noise accumulation, we maintain a sentence-level Evidence Context by extracting a compact set of relevant sentences from retrieved documents. Experiments on TriviaQA, HotpotQA, and 2WikiMultiHopQA show that S2G-RAG improves multi-hop QA performance and robustness under multi-turn retrieval. Furthermore, S2G-RAG can be integrated into existing RAG pipelines with a lightweight component, without modifying the search engine or retraining the generator.

cs.CL

Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表

首次观测 · 记录 #1ACL Anthology · ACL 2026:acl:2026.acl-long.1364ACL Anthology · ACL 2026

GLIER: Generative Legal Inference and Evidence Ranking for Legal Case Retrieval

Minghan Li Soochow University, Tianrui Lv, Chao Zhang, Guodong Zhou Soochow University, China

原文摘要

The semantic gap between colloquial user queries and professional legal documents presents a fundamental challenge in Legal Case Retrieval (LCR). Existing dense retrieval methods typically treat LCR as a black-box semantic matching process, neglecting the explicit juridical logic that underpins legal relevance. To address this, we propose GLIER (Generative Legal Inference and Evidence Ranking), a framework that reformulates retrieval as an inference process over latent legal variables. GLIER decomposes the task into two interpretability-driven stages: (1) A Joint Generative Inference module that translates raw queries into latent legal indicators (Charges and Legal Elements), employing a unified sequence-to-sequence strategy where charges and elements are generated jointly to enforce logical consistency; and (2) A Multi-View Evidence Fusion mechanism that aggregates generative confidence with structural and lexical signals for precise ranking. Extensive experiments on LeCaRD and LeCaRDv2 demonstrate that GLIER outperforms strong baselines like SAILER and KELLER. Notably, our framework exhibits exceptional data efficiency, maintaining robust performance even when trained with only 10% of the data.

cs.CL

Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表

首次观测 · 记录 #1ACL Anthology · ACL 2026:acl:2026.acl-long.261ACL Anthology · ACL 2026

TiKMiX: Efficient Semi-Dynamic Data Mixture via Data Influence for LLM Pre-training

Yifan Wang University of Science and Technology of China, Binbinliu, Fengze Liu ByteDance, Yuanfan Guo Huawei Technologies Ltd., Jiyao Deng, Xuecheng Wu, Weidong Zhou, Xiaohuan Zhou 等 9 位作者

原文摘要

The data mixture used in the pre-training of a language model is a cornerstone of its final performance. Static data mixing strategies in Large Language Model (LLM) pre-training are often suboptimal as they fail to adapt to the model’s evolving learning states. Conversely, fully online dynamic updates, while adaptive, incur prohibitive computational costs. To bridge this gap, we propose TiKMiX, an efficient semi-dynamic data mixing framework. Our approach is grounded in a key observation of influence ranking invariance: the relative importance of data domains exhibits strong temporal stability over long training intervals. Leveraging this insight, we propose Group Influence, an efficient approach for quantifying domain impact, and formulate data mixing as a periodic, low-overhead influence maximization problem. Compared with REGMIX, the proposed method reduces computational overhead by 80% and achieves an average performance gain of 2% across nine downstream benchmarks, thereby effectively mitigating data under-digestion.

cs.CL

Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表