Marcel Müller, Mohammad Ghazi Vakili, Yoshihiro Ogura, Ella Ashoori, Shimeng Wang, Alessandro S. Nascimento, Eddie Calleja, Yutong Zhao 等 16 位作者
Computational drug discovery offers a growing range of tools for proposing and evaluating molecules, but combining them and deciding what to do next still requires substantial expert effort. Here, we introduce El Agente Fármaco, an AI scientist that uses modern large language model (LLM) technology to turn discovery goals expressed in everyday language into complex, scalable computational screening workflows. The agentic harness selects scientific tools, reviews their results, and adjusts subsequent steps to the target and the user's objectives. Our approach centers on a shared scientific memory: Fármaco Atlas, which stores molecules, structures, and results together with their provenance -- a record of how they were obtained. The agent uses targeted database queries to retrieve the evidence needed for each decision. A single request can launch calculations for an entire collection of molecules, without requiring a separate LLM decision for every compound. This design limits the information the model must process as screening collections grow, while keeping the underlying results available for inspection and further analysis. The integrated tools support molecule generation, prediction of binding and molecular properties, and searches for compounds available for purchase. In a retrospective comparison with an expert-led campaign, the agent proposed chemically distinct candidates with competitive docking scores and higher calculated drug-likeness under explicitly imposed selection criteria. In a 22-task benchmark against plain tool calls and Codex, the agent achieved the highest observed mean model-judged score, with lower median cumulative token use and peak context. Fármaco provides a foundation for flexible, scalable drug discovery workflows that connect scientific reasoning with an enduring, traceable record of computational work.
Juan B. Pérez-Sánchez, Viviana Roman-Ventura, Olalla Nieto-Faza, Aiwei Yin, Alán Aspuru-Guzik, Varinia Bernales
Multireference calculations often require substantial human expertise and time to choose and refine an active space for the electronic states or chemical process of interest. This involves selecting which orbitals to include, verifying that the calculation describes the intended excited state, and deciding whether the results have converged. Here, we ask whether scientific agentic systems (harnesses) can make these decisions reliably. We use the El Agente Quntur multi-agent harness, with GPT-5.6 Sol and GPT-5.6 Terra as the underlying LLM components, to explore 32 diverse singlet excitations at fixed molecular geometries. The agents planned and executed calculations, choosing and refining active spaces under prompts that specified equal-weight two-singlet state-averaged CASSCF followed by strongly contracted NEVPT2 with def2-TZVPD. We evaluate excitation energies against published CASPT2 reference values at matching geometries and compare performance with six deterministic Active Space Finder protocols. Within the El Agente Quntur system, agents detect missing active orbitals, compare candidate excited states, and revise state assignments as calculations progress. Agentic execution reduced mean absolute error by 48\% relative to the state-of-the-art Active Space Finder protocol. We note that computational traces vary substantially across runs in both active space selection strategies and cost, even for the same molecule. Our results underscore the advantage of agentic active space selection over fixed workflows, yet leave room to improve efficiency through runtime-aware decision-making, reduced inter-agent communication overhead and redundancy, more systematic checks of state identity, and clearer stopping criteria.
The whole-page reranking integrates retrieval results from multiple modalities and is critical for user experience of search engines, yet it requires costly large-scale expert annotations due to the complexity of assessing cross-modal relevances. In this paper, we propose SMAR, a novel whole-page reranking framework that converts single-modal rankers into page-level guidance by constructing budget-aware candidates for cross modal annotations and distilling intra-modality preferences to align relevance scales across modalities. Specifically, we use pre-trained single-modal rankers to construct candidate pages for limited cross-modal annotation at the page level. The whole-page reranker is then trained on these samples, enforcing consistency with single-modal preferences to preserve intra-modal ranking quality. Experiments on the Qilin and CrossRank datasets demonstrate that SMAR reduces annotation costs by 70-90% while outperforming the fully-annotated reranking baselines. Further offline and online A/B tests confirm significant gains in both ranking metrics and user experience, validating the effectiveness and practical value of our approach in real-world search scenarios.
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cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 6: Industry Track) · 2026 · 正式发表
Wenhan Liu, Xinyu Ma Baidu, Weiwei Sun Carnegie Mellon University, Yutao Zhu, Yuchen Li Baidu Inc., Dawei Yin Baidu, Zhicheng Dou Renmin University of China
Large Language Model (LLM) based listwise ranking has shown superior performance in many passage ranking tasks. With the development of Large Reasoning Models (LRMs), many studies have demonstrated that step-by-step reasoning during test-time helps improve listwise ranking performance. However, due to the scarcity of reasoning-intensive training data, existing rerankers perform poorly in many complex ranking scenarios, and the ranking ability of reasoning-intensive rerankers remains largely underdeveloped. In this paper, we first propose an automated reasoning-intensive training data synthesis framework, which sources training queries and passages from diverse domains and applies DeepSeek-R1 to generate high-quality training labels. To empower the listwise reranker with strong reasoning ability, we further propose a two-stage training approach, which includes a cold-start supervised fine-tuning (SFT) stage and a reinforcement learning (RL) stage. During the RL stage, we design a novel multi-view ranking reward tailored to the multi-turn nature of listwise ranking. Extensive experiments demonstrate that our trained reasoning-intensive reranker ReasonRank outperforms existing baselines significantly and also achieves much lower latency than the pointwise reranker.
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cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Di Wu, Jiaxin Fan tongji university, Chloe Gu, Guanbo Wang, Wei Yin, Wenhao Li Tongji University, Bo Jin Tongji University
Embodied planning requires agents to make coherent multi-step decisions based on dynamic visual observations and verbal goals. While recent vision-language models (VLMs) excel at static perception tasks, they struggle in interactive environments. Reinforcement learning (RL) offers a natural way to address this limitation, yet online RL approaches suffer from costly interaction and sparse rewards in embodied settings. This paper introduces ORBIT, an On-policy Reinforcement fine-tuning (RFT) framework with offline rewards for EmBodIed Task Planning, that preserves the generalization benefits of RFT while addressing the challenges of costly interaction and sparse rewards, supported by solid theoretical guarantees. Our approach is evaluated on EmbodiedBench, a recent benchmark for interactive embodied tasks, covering both in-domain and out-of-domain scenarios. Experimental results show that ORBIT achieves SOTA performance on EB-ALFRED, outperforming all closed-source and online-RL-based methods, while being substantially more efficient in training speed and computational cost, remaining robust to sub-optimal expert trajectories, and exhibiting strong generalization to unseen environments. We released all code and data at https://github.com/mail-taii/Reinforced-Reasoning-for-Embodied-Planning.
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cs.CL · cs.CV
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Ziqi Zhao, Zhaochun Ren Leiden University, Jiahong Zou, Liu Yang, Zhiwei Xu Shandong University, Xuri Ge Shandong University, Zhumin Chen Shandong University, Xinyu Ma Baidu 等 12 位作者
Reinforcement learning with verifiable rewards (RLVR) has proven effective in enhancing the reasoning of large language models (LLMs). Monte Carlo Tree Search (MCTS)-based extensions improve upon vanilla RLVR (e.g., GRPO) by providing tree-based reasoning rollouts that enable fine-grained and segment-level credit assignment. However, existing methods still suffer from limited exploration diversity and inefficient reasoning. To address the above challenges, we propose reinforced efficient reasoning via semantically diverse explorations, i.e., ROSE, for LLMs. To encourage more diverse reasoning exploration, our method incorporates a semantic-entropy-based branching strategy and an \varepsilon-exploration mechanism. The former operates on already sampled reasoning rollouts to capture semantic uncertainty and select branching points with high semantic divergence to generate new successive reasoning paths, whereas the latter stochastically initiates reasoning rollouts from the root, preventing the search process from becoming overly local. To improve efficiency, we design a length-aware segment-level advantage estimator that rewards concise and correct reasoning while penalizing unnecessarily long reasoning chains. Extensive experiments on various mathematical reasoning benchmarks with Qwen and Llama models validate the effectiveness and efficiency of ROSE. Codes are available at https://github.com/ZiqiZhao1/ROSE-rl.
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cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Changle Qu, Sunhao Dai, Hengyi Cai, Jun Xu Renmin University of China, Shuaiqiang Wang Baidu Inc., Dawei Yin Baidu
Tool-Integrated Reasoning (TIR) empowers large language models (LLMs) to tackle complex tasks by interleaving reasoning steps with external tool interactions. However, existing reinforcement learning methods typically rely on outcome- or trajectory-level rewards, assigning uniform advantages to all steps within a trajectory. This coarse-grained credit assignment fails to distinguish effective tool calls from redundant or erroneous ones, particularly in long-horizon multi-turn scenarios. To address this, we propose MatchTIR, a framework that introduces fine-grained supervision via bipartite matching-based turn-level reward assignment and dual-level advantage estimation. Specifically, we formulate credit assignment as a bipartite matching problem between predicted and ground-truth traces, utilizing two assignment strategies to derive dense turn-level rewards. Furthermore, to balance local step precision with global task success, we introduce a dual-level advantage estimation scheme that integrates turn-level and trajectory-level signals, assigning distinct advantage values to individual interaction turns. Extensive experiments on three benchmarks demonstrate the superiority of MatchTIR. Notably, our 4B model surpasses the majority of 8B competitors, particularly in long-horizon and multi-turn tasks. Our codes are available at https://anonymous.4open.science/r/MatchTIR.
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cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Guangming Qin, Yuhao Deng, Yukun Zhao, Zhenyang Li Baidu, Junfeng Wang, Dawei Yin Baidu, Ye Yuan Beijing Institute of Technology, Guoren Wang 等 11 位作者
The most recent research uses reinforcement learning (RL) to post-train Multi-modal Large Language Models (MLLMs) such that these models are able to iteratively call search engines to dynamically access external knowledge when handling complex Visual Question Answering (VQA) tasks. However, existing methods face two major limitations in effectiveness and efficiency: i) For effectiveness, the objective of these methods, which only considers the correctness of the generated final response, overlooks the quality of intermediate search results, thus leading to suboptimal search strategies. ii) For efficiency, existing methods often unnecessarily invoke search calls during reasoning, making the inference inefficient. To address these issues, we propose , a customized dual-objective reinforcement learning framework to improve the search strategies of MLLMs, enhancing their search quality yet minimizing search frequency. The key ideas include (1) a reward function that promotes correct reasoning trajectories with fewer search calls; and (2) dual optimization objectives that jointly optimize search quality and answer correctness. Extensive experiments on 3 real-world datasets demonstrate that DORA outperforms state-of-the-art methods, achieving up to 8.4% higher accuracy while reducing the number of search calls by 9.7%.
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cs.CL · cs.AI · cs.CV
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表
Lujia Yang, Weicai Yan, Yongbo He, Qifei Zhang, Tao Jin Zhejiang University, Jinshan Zhang, Meng Xi, Jianwei Yin Zhejiang University
Sign language translation (SLT) is essential for bridging communication between the deaf and hearing communities, but real-world deployment suffers from domain shift such as signer variability, lighting, and background changes. Supervised fine-tuning is impractical due to limited labeled data, and existing unsupervised adaptation methods require batch statistics or long adaptation. We introduce Test-Time Adaptation (TTA) for SLT, enabling rapid adaptation to domain shift without the need for labeled data. To the best of our knowledge, this is the first study to explore TTA in SLT. Existing TTA methods predominantly focus on image classification tasks and lack a comprehensive strategy for handling domain shift in SLT. In response, we introduce SAME, a plug-and-play, signer-aware Mixture-of-Experts (MoE) TTA architecture for SLT. SAME inserts lightweight MoE modules after multiple encoder layers. Gates are conditioned on signer features and stabilized with unsupervised regularizers, effectively decoupling domain shift across encoder depths while enabling personalized adaptation. Experiments show that SAME outperforms existing TTA methods and can enhance the capabilities of multiple SLT models.
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cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表