Careful curation of data sources can significantly improve the performance of LLM pre-training, but predominant approaches rely heavily on intuition or costly trial-and-error, making them difficult to generalize across different data domains and downstream tasks. Although scaling laws can provide a principled and general approach for data curation, standard deterministic extrapolation from small-scale experiments to larger scales requires strong assumptions on the reliability of such extrapolation, whose brittleness has been highlighted in prior works. In this paper, we introduce a $\textit{probabilistic extrapolation framework}$ for data mixture optimization that avoids rigid assumptions and explicitly models the uncertainty in performance across decision variables. We formulate data curation as a sequential decision-making problem$\unicode{x2013}$multi-fidelity, multi-scale Bayesian optimization$\unicode{x2013}$where $\{$data mixtures, model scale, training steps$\}$ are adaptively selected to balance training cost and potential information gain. Our framework naturally gives rise to algorithm prototypes that leverage noisy information from inexpensive experiments to systematically inform costly training decisions. To accelerate methodological progress, we build a simulator based on 472 language model pre-training runs with varying data compositions from the SlimPajama dataset. We observe that even simple kernels and acquisition functions can enable principled decisions across training models from 20M to 1B parameters and achieve $\textbf{2.6x}$ and $\textbf{3.3x}$ speedups compared to multi-fidelity BO and random search baselines. Taken together, our framework underscores potential efficiency gains achievable by developing principled and transferable data mixture optimization methods.

The proliferation of fake news on social media platforms has exerted a substantial influence on society, leading to discernible impacts and deleterious consequences. Conventional deep learning methodologies employing small language models (SLMs) suffer from the necessity for extensive supervised training and the challenge of adapting to rapidly evolving circumstances. Large language models (LLMs), despite their robust zero-shot capabilities, have fallen short in effectively identifying fake news due to a lack of pertinent demonstrations and the dynamic nature of knowledge. In this paper, a novel framework Multi-Round Collaboration Detection (MRCD) is proposed to address these aforementioned limitations. The MRCD framework is capable of enjoying the merits from both LLMs and SLMs by integrating their generalization abilities and specialized functionalities, respectively. Our approach features a two-stage retrieval module that selects relevant and up-to-date demonstrations and knowledge, enhancing in-context learning for better detection of emerging news events. We further design a multi-round learning framework to ensure more reliable detection results. Our framework MRCD achieves SOTA results on two real-world datasets Pheme and Twitter16, with accuracy improvements of 7.4\% and 12.8\% compared to using only SLMs, which effectively addresses the limitations of current models and improves the detection of emergent fake news.

Conventional speech style transfer approaches either rely on reference audio signals [8] or a few labeled style examples to guide the transformation [1]. Recently, text-driven speech style transfer is emerging as a compelling alternative, where stylistic cues and emotional descriptors (e.g., "whispering tone," "excited pitch," "authoritative" voice) come from natural language prompts [4,13]. While promising, text-driven speech style transfer must contend with several challenges: Semantic gap: The descriptive text for speech style can be abstract ( gentle, warm, comedic), complicating a direct alignment to acoustic features. Computational overhead: State-of-the-art generative models, including large Transformers or diffusion-based approaches, often require prohibitively long inference times. Expressive mismatch: Ensuring that the transferred style remains coherent and does not distort the linguistic content demands precise control over the generation process. In computer vision, the recently proposed Stylemamba [14] introduces a state space model (SSM) to perform efficient text-driven image style transfer. Inspired by how they leverage an SSM for local and global style consistency in images, we propose to adapt a state space viewpoint for speech, focusing on the sequence modeling aspect inherent in auditory signals.

Autonomous agents powered by foundation models have seen widespread adoption across various real-world applications. However, they remain highly vulnerable to malicious instructions and attacks, which can result in severe consequences such as privacy breaches and financial losses. More critically, existing guardrails for LLMs are not applicable due to the complex and dynamic nature of agents. To tackle these challenges, we propose ShieldAgent, the first guardrail agent designed to enforce explicit safety policy compliance for the action trajectory of other protected agents through logical reasoning. Specifically, ShieldAgent first constructs a safety policy model by extracting verifiable rules from policy documents and structuring them into a set of action-based probabilistic rule circuits. Given the action trajectory of the protected agent, ShieldAgent retrieves relevant rule circuits and generates a shielding plan, leveraging its comprehensive tool library and executable code for formal verification. In addition, given the lack of guardrail benchmarks for agents, we introduce ShieldAgent-Bench, a dataset with 3K safety-related pairs of agent instructions and action trajectories, collected via SOTA attacks across 6 web environments and 7 risk categories. Experiments show that ShieldAgent achieves SOTA on ShieldAgent-Bench and three existing benchmarks, outperforming prior methods by 11.3% on average with a high recall of 90.1%. Additionally, ShieldAgent reduces API queries by 64.7% and inference time by 58.2%, demonstrating its high precision and efficiency in safeguarding agents.

In this work, we explore the potential of large language models (LLMs) for generating functional test scripts, which necessitates understanding the dynamically evolving code structure of the target software. To achieve this, we propose a case-based reasoning (CBR) system utilizing a 4R cycle (i.e., retrieve, reuse, revise, and retain), which maintains and leverages a case bank of test intent descriptions and corresponding test scripts to facilitate LLMs for test script generation. To improve user experience further, we introduce Re4, an optimization method for the CBR system, comprising reranking-based retrieval finetuning and reinforced reuse finetuning. Specifically, we first identify positive examples with high semantic and script similarity, providing reliable pseudo-labels for finetuning the retriever model without costly labeling. Then, we apply supervised finetuning, followed by a reinforcement learning finetuning stage, to align LLMs with our production scenarios, ensuring the faithful reuse of retrieved cases. Extensive experimental results on two product development units from Huawei Datacom demonstrate the superiority of the proposed CBR+Re4. Notably, we also show that the proposed Re4 method can help alleviate the repetitive generation issues with LLMs.

Automated scoring (AS) systems used in large-scale assessment have traditionally used small statistical models that require a large quantity of hand-scored data to make accurate predictions, which can be time-consuming and costly. Generative Large Language Models are trained on many tasks and have shown impressive abilities to generalize to new tasks with little to no data. While these models require substantially more computational power to make predictions, they still require some fine-tuning to meet operational standards. Evidence suggests that these models can exceed human-human levels of agreement even when fine-tuned on small amounts of data. With this in mind, we propose a model distillation pipeline in which a large generative model, a Teacher, teaches a much smaller model, a Student. The Teacher, trained on a small subset of the training data, is used to provide scores on the remaining training data, which is then used to train the Student. We call the resulting dataset "Cyborg Data", as it combines human and machine-scored responses. Our findings show that Student models trained on "Cyborg Data" show performance comparable to training on the entire dataset, while only requiring 10% of the original hand-scored data.

Innovation in nanophotonics currently relies on human experts who synergize specialized knowledge in photonics and coding with simulation and optimization algorithms, entailing design cycles that are time-consuming, computationally demanding, and frequently suboptimal. We introduce MetaChat, a multi-agentic design framework that can translate semantically described photonic design goals into high-performance, freeform device layouts in an automated, nearly real-time manner. Multi-step reasoning is enabled by our Agentic Iterative Monologue (AIM) paradigm, which coherently interfaces agents with code-based tools, other specialized agents, and human designers. Design acceleration is facilitated by Feature-wise Linear Modulation-conditioned Maxwell surrogate solvers that support the generalized evaluation of metasurface structures. We use freeform dielectric metasurfaces as a model system and demonstrate with MetaChat the design of multi-objective, multi-wavelength metasurfaces orders of magnitude faster than conventional methods. These concepts present a scientific computing blueprint for utilizing specialist design agents, surrogate solvers, and human interactions to drive multi-physics innovation and discovery.

Structure-based drug design (SBDD) is a critical task in drug discovery, requiring the generation of molecular information across two distinct modalities: discrete molecular graphs and continuous 3D coordinates. However, existing SBDD methods often overlook two key challenges: (1) the multi-modal nature of this task and (2) the causal relationship between these modalities, limiting their plausibility and performance. To address both challenges, we propose TransDiffSBDD, an integrated framework combining autoregressive transformers and diffusion models for SBDD. Specifically, the autoregressive transformer models discrete molecular information, while the diffusion model samples continuous distributions, effectively resolving the first challenge. To address the second challenge, we design a hybrid-modal sequence for protein-ligand complexes that explicitly respects the causality between modalities. Experiments on the CrossDocked2020 benchmark demonstrate that TransDiffSBDD outperforms existing baselines.

Recent generative reasoning breakthroughs have transformed how large language models (LLMs) tackle complex problems by dynamically retrieving and refining information while generating coherent, multi-step thought processes. Techniques such as inference-time scaling, reinforcement learning, supervised fine-tuning, and distillation have been successfully applied to models like DeepSeek-R1, OpenAI's o1 & o3, GPT-4o, Qwen-32B, and various Llama variants, resulting in enhanced reasoning capabilities. In this paper, we provide a comprehensive analysis of the top 27 LLM models released between 2023 and 2025 (including models such as Mistral AI Small 3 24B, DeepSeek-R1, Search-o1, QwQ-32B, and phi-4). Then, we present an extensive overview of training methodologies that spans general training approaches, mixture-of-experts (MoE) and architectural innovations, retrieval-augmented generation (RAG), chain-of-thought and self-improvement techniques, as well as test-time compute scaling, distillation, and reinforcement learning (RL) methods. Finally, we discuss the key challenges in advancing LLM capabilities, including improving multi-step reasoning without human supervision, overcoming limitations in chained tasks, balancing structured prompts with flexibility, and enhancing long-context retrieval and external tool integration.

Video generation models have achieved remarkable progress in text-to-video tasks. These models are typically trained on text-video pairs with highly detailed and carefully crafted descriptions, while real-world user inputs during inference are often concise, vague, or poorly structured. This gap makes prompt optimization crucial for generating high-quality videos. Current methods often rely on large language models (LLMs) to refine prompts through in-context learning, but suffer from several limitations: they may distort user intent, omit critical details, or introduce safety risks. Moreover, they optimize prompts without considering the impact on the final video quality, which can lead to suboptimal results. To address these issues, we introduce VPO, a principled framework that optimizes prompts based on three core principles: harmlessness, accuracy, and helpfulness. The generated prompts faithfully preserve user intents and, more importantly, enhance the safety and quality of generated videos. To achieve this, VPO employs a two-stage optimization approach. First, we construct and refine a supervised fine-tuning (SFT) dataset based on principles of safety and alignment. Second, we introduce both text-level and video-level feedback to further optimize the SFT model with preference learning. Our extensive experiments demonstrate that VPO significantly improves safety, alignment, and video quality compared to baseline methods. Moreover, VPO shows strong generalization across video generation models. Furthermore, we demonstrate that VPO could outperform and be combined with RLHF methods on video generation models, underscoring the effectiveness of VPO in aligning video generation models. Our code and data are publicly available at https://github.com/thu-coai/VPO.