Zhiyuan Liu

Yining Ye, Xin Cong, Shizuo Tian et al. · tencent-ai

From ancient water wheels to robotic process automation (RPA), automation technology has evolved throughout history to liberate human beings from arduous tasks. Yet, RPA struggles with tasks needing human-like intelligence, especially in elaborate design of workflow construction and dynamic decision-making in workflow execution. As Large Language Models (LLMs) have emerged human-like intelligence, this paper introduces Agentic Process Automation (APA), a groundbreaking automation paradigm using LLM-based agents for advanced automation by offloading the human labor to agents associated with construction and execution. We then instantiate ProAgent, an LLM-based agent designed to craft workflows from human instructions and make intricate decisions by coordinating specialized agents. Empirical experiments are conducted to detail its construction and execution procedure of workflow, showcasing the feasibility of APA, unveiling the possibility of a new paradigm of automation driven by agents. Our code is public at https://github.com/OpenBMB/ProAgent.

Yuan Yao, Tianyu Yu, Ao Zhang et al. · tsinghua

The recent surge of Multimodal Large Language Models (MLLMs) has fundamentally reshaped the landscape of AI research and industry, shedding light on a promising path toward the next AI milestone. However, significant challenges remain preventing MLLMs from being practical in real-world applications. The most notable challenge comes from the huge cost of running an MLLM with a massive number of parameters and extensive computation. As a result, most MLLMs need to be deployed on high-performing cloud servers, which greatly limits their application scopes such as mobile, offline, energy-sensitive, and privacy-protective scenarios. In this work, we present MiniCPM-V, a series of efficient MLLMs deployable on end-side devices. By integrating the latest MLLM techniques in architecture, pretraining and alignment, the latest MiniCPM-Llama3-V 2.5 has several notable features: (1) Strong performance, outperforming GPT-4V-1106, Gemini Pro and Claude 3 on OpenCompass, a comprehensive evaluation over 11 popular benchmarks, (2) strong OCR capability and 1.8M pixel high-resolution image perception at any aspect ratio, (3) trustworthy behavior with low hallucination rates, (4) multilingual support for 30+ languages, and (5) efficient deployment on mobile phones. More importantly, MiniCPM-V can be viewed as a representative example of a promising trend: The model sizes for achieving usable (e.g., GPT-4V) level performance are rapidly decreasing, along with the fast growth of end-side computation capacity. This jointly shows that GPT-4V level MLLMs deployed on end devices are becoming increasingly possible, unlocking a wider spectrum of real-world AI applications in the near future.

Weihua Du, Jinglun Zhao, Chao Yu et al. · cmu, tsinghua

Truss layout design, namely finding a lightweight truss layout satisfying all the physical constraints, is a fundamental problem in the building industry. Generating the optimal layout is a challenging combinatorial optimization problem, which can be extremely expensive to solve by exhaustive search. Directly applying end-to-end reinforcement learning (RL) methods to truss layout design is infeasible either, since only a tiny portion of the entire layout space is valid under the physical constraints, leading to particularly sparse rewards for RL training. In this paper, we develop AutoTruss, a two-stage framework to efficiently generate both lightweight and valid truss layouts. AutoTruss first adopts Monte Carlo tree search to discover a diverse collection of valid layouts. Then RL is applied to iteratively refine the valid solutions. We conduct experiments and ablation studies in popular truss layout design test cases in both 2D and 3D settings. AutoTruss outperforms the best-reported layouts by 25.1% in the most challenging 3D test cases, resulting in the first effective deep-RL-based approach in the truss layout design literature.

Chi-Min Chan, Jianxuan Yu, Weize Chen et al. · tsinghua

The rapid advancement of large language models (LLMs) has led to the rise of LLM-based agents. Recent research shows that multi-agent systems (MAS), where each agent plays a specific role, can outperform individual LLMs. However, configuring an MAS for a task remains challenging, with performance only observable post-execution. Inspired by scaling laws in LLM development, we investigate whether MAS performance can be predicted beforehand. We introduce AgentMonitor, a framework that integrates at the agent level to capture inputs and outputs, transforming them into statistics for training a regression model to predict task performance. Additionally, it can further apply real-time corrections to address security risks posed by malicious agents, mitigating negative impacts and enhancing MAS security. Experiments demonstrate that an XGBoost model achieves a Spearman correlation of 0.89 in-domain and 0.58 in more challenging scenarios. Furthermore, using AgentMonitor reduces harmful content by 6.2% and increases helpful content by 1.8% on average, enhancing safety and reliability. Code is available at \url{https://github.com/chanchimin/AgentMonitor}.

Yingfa Chen, Chenlong Hu, Cong Feng et al. · tsinghua

This study presents a multi-modal multi-granularity tokenizer specifically designed for analyzing ancient Chinese scripts, focusing on the Chu bamboo slip (CBS) script used during the Spring and Autumn and Warring States period (771-256 BCE) in Ancient China. Considering the complex hierarchical structure of ancient Chinese scripts, where a single character may be a combination of multiple sub-characters, our tokenizer first adopts character detection to locate character boundaries, and then conducts character recognition at both the character and sub-character levels. Moreover, to support the academic community, we have also assembled the first large-scale dataset of CBSs with over 100K annotated character image scans. On the part-of-speech tagging task built on our dataset, using our tokenizer gives a 5.5% relative improvement in F1-score compared to mainstream sub-word tokenizers. Our work not only aids in further investigations of the specific script but also has the potential to advance research on other forms of ancient Chinese scripts.

Chaoqun He, Renjie Luo, Yuzhuo Bai et al. · tsinghua

Recent advancements have seen Large Language Models (LLMs) and Large Multimodal Models (LMMs) surpassing general human capabilities in various tasks, approaching the proficiency level of human experts across multiple domains. With traditional benchmarks becoming less challenging for these models, new rigorous challenges are essential to gauge their advanced abilities. In this work, we present OlympiadBench, an Olympiad-level bilingual multimodal scientific benchmark, featuring 8,476 problems from Olympiad-level mathematics and physics competitions, including the Chinese college entrance exam. Each problem is detailed with expert-level annotations for step-by-step reasoning. Evaluating top-tier models on OlympiadBench, we implement a comprehensive assessment methodology to accurately evaluate model responses. Notably, the best-performing model, GPT-4V, attains an average score of 17.97% on OlympiadBench, with a mere 10.74% in physics, highlighting the benchmark rigor and the intricacy of physical reasoning. Our analysis orienting GPT-4V points out prevalent issues with hallucinations, knowledge omissions, and logical fallacies. We hope that our challenging benchmark can serve as a valuable resource for helping future AGI research endeavors. The data and evaluation code are available at \url{https://github.com/OpenBMB/OlympiadBench}

Zhiyu Yang, Zihan Zhou, Shuo Wang et al.

Scientific data visualization plays a crucial role in research by enabling the direct display of complex information and assisting researchers in identifying implicit patterns. Despite its importance, the use of Large Language Models (LLMs) for scientific data visualization remains rather unexplored. In this study, we introduce MatPlotAgent, an efficient model-agnostic LLM agent framework designed to automate scientific data visualization tasks. Leveraging the capabilities of both code LLMs and multi-modal LLMs, MatPlotAgent consists of three core modules: query understanding, code generation with iterative debugging, and a visual feedback mechanism for error correction. To address the lack of benchmarks in this field, we present MatPlotBench, a high-quality benchmark consisting of 100 human-verified test cases. Additionally, we introduce a scoring approach that utilizes GPT-4V for automatic evaluation. Experimental results demonstrate that MatPlotAgent can improve the performance of various LLMs, including both commercial and open-source models. Furthermore, the proposed evaluation method shows a strong correlation with human-annotated scores.

Kaiyan Zhang, Yuxin Zuo, Bingxiang He et al. · pku, tsinghua

In this paper, we survey recent advances in Reinforcement Learning (RL) for reasoning with Large Language Models (LLMs). RL has achieved remarkable success in advancing the frontier of LLM capabilities, particularly in addressing complex logical tasks such as mathematics and coding. As a result, RL has emerged as a foundational methodology for transforming LLMs into LRMs. With the rapid progress of the field, further scaling of RL for LRMs now faces foundational challenges not only in computational resources but also in algorithm design, training data, and infrastructure. To this end, it is timely to revisit the development of this domain, reassess its trajectory, and explore strategies to enhance the scalability of RL toward Artificial SuperIntelligence (ASI). In particular, we examine research applying RL to LLMs and LRMs for reasoning abilities, especially since the release of DeepSeek-R1, including foundational components, core problems, training resources, and downstream applications, to identify future opportunities and directions for this rapidly evolving area. We hope this review will promote future research on RL for broader reasoning models. Github: https://github.com/TsinghuaC3I/Awesome-RL-for-LRMs

MiniCPM Team, Chaojun Xiao, Yuxuan Li et al. · tencent-ai, tsinghua

This paper introduces MiniCPM4, a highly efficient large language model (LLM) designed explicitly for end-side devices. We achieve this efficiency through systematic innovation in four key dimensions: model architecture, training data, training algorithms, and inference systems. Specifically, in terms of model architecture, we propose InfLLM v2, a trainable sparse attention mechanism that accelerates both prefilling and decoding phases for long-context processing. Regarding training data, we propose UltraClean, an efficient and accurate pre-training data filtering and generation strategy, and UltraChat v2, a comprehensive supervised fine-tuning dataset. These datasets enable satisfactory model performance to be achieved using just 8 trillion training tokens. Regarding training algorithms, we propose ModelTunnel v2 for efficient pre-training strategy search, and improve existing post-training methods by introducing chunk-wise rollout for load-balanced reinforcement learning and data-efficient tenary LLM, BitCPM. Regarding inference systems, we propose CPM.cu that integrates sparse attention, model quantization, and speculative sampling to achieve efficient prefilling and decoding. To meet diverse on-device requirements, MiniCPM4 is available in two versions, with 0.5B and 8B parameters, respectively. Furthermore, we construct a hybrid reasoning model, MiniCPM4.1, which can be used in both deep reasoning mode and non-reasoning mode. Evaluation results demonstrate that MiniCPM4 and MiniCPM4.1 outperform similar-sized open-source models across benchmarks, with the 8B variants showing significant speed improvements on long sequence understanding and generation.

Zhiyuan Liu, Yanchen Luo, Han Huang et al.

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

Liang Wang, Chao Song, Zhiyuan Liu et al.

Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant attention. In recent years, diffusion models have emerged as an impressive class of deep generative models, sparking extensive research and leading to numerous studies on their application to molecular generative tasks. Despite the proliferation of related work, there remains a notable lack of up-to-date and systematic surveys in this area. Particularly, due to the diversity of diffusion model formulations, molecular data modalities, and generative task types, the research landscape is challenging to navigate, hindering understanding and limiting the area's growth. To address this, this paper conducts a comprehensive survey of diffusion model-based molecular generative methods. We systematically review the research from the perspectives of methodological formulations, data modalities, and task types, offering a novel taxonomy. This survey aims to facilitate understanding and further flourishing development in this area. The relevant papers are summarized at: https://github.com/AzureLeon1/awesome-molecular-diffusion-models.

Weilin Zhao, Tengyu Pan, Xu Han et al. · tsinghua

Speculative sampling has emerged as an important technique for accelerating the auto-regressive generation process of large language models (LLMs) by utilizing a draft-then-verify mechanism to produce multiple tokens per forward pass. While state-of-the-art speculative sampling methods use only a single layer and a language modeling (LM) head as the draft model to achieve impressive layer compression, their efficiency gains are substantially reduced for large-vocabulary LLMs, such as Llama-3-8B with a vocabulary of 128k tokens. To address this, we present FR-Spec, a frequency-ranked speculative sampling framework that optimizes draft candidate selection through vocabulary space compression. By constraining the draft search to a frequency-prioritized token subset, our method reduces LM Head computation overhead by 75% while ensuring the equivalence of the final output distribution. Experiments across multiple datasets demonstrate an average of 1.12$\times$ speedup over the state-of-the-art speculative sampling method EAGLE-2. Code available at https://github.com/thunlp/FR-Spec.

Weilin Zhao, Zihan Zhou, Zhou Su et al. · tsinghua

Long-sequence processing is a critical capability for modern large language models. However, the self-attention mechanism in the standard Transformer architecture faces severe computational and memory bottlenecks when processing long sequences. While trainable sparse attention methods offer a promising solution, existing approaches such as NSA introduce excessive extra parameters and disrupt the conventional \textit{pretrain-on-short, finetune-on-long} workflow, resulting in slow convergence and difficulty in acceleration. To overcome these limitations, we introduce dense-sparse switchable attention framework, termed as InfLLM-V2. InfLLM-V2 is a trainable sparse attention that seamlessly adapts models from short to long sequences. Specifically, InfLLM-V2 reuses dense attention parameters through parameter-free architecture modification, maintaining consistency between short and long sequence processing. Additionally, InfLLM-V2 ensures computational efficiency across all sequence lengths, by using dense attention for short inputs and smoothly transitioning to sparse attention for long sequences. To achieve practical acceleration, we further introduce an efficient implementation of InfLLM-V2 that significantly reduces the computational overhead. Our experiments on long-context understanding and chain-of-thought reasoning demonstrate that InfLLM-V2 is 4$\times$ faster than dense attention while retaining 98.1% and 99.7% of the performance, respectively. Based on the InfLLM-V2 framework, we have trained and open-sourced MiniCPM4.1 (https://huggingface.co/openbmb/MiniCPM4.1-8B), a hybrid reasoning model, providing a reproducible implementation for the research community.

Tianyu Yu, Zefan Wang, Chongyi Wang et al. · tsinghua

Multimodal Large Language Models (MLLMs) are undergoing rapid progress and represent the frontier of AI development. However, their training and inference efficiency have emerged as a core bottleneck in making MLLMs more accessible and scalable. To address the challenges, we present MiniCPM-V 4.5, an 8B parameter model designed for high efficiency and strong performance. We introduce three core improvements in model architecture, data strategy and training method: a unified 3D-Resampler model architecture for highly compact encoding over images and videos, a unified learning paradigm for document knowledge and text recognition without heavy data engineering, and a hybrid reinforcement learning strategy for proficiency in both short and long reasoning modes. Comprehensive experimental results in OpenCompass evaluation show that MiniCPM-V 4.5 surpasses widely used proprietary models such as GPT-4o-latest, and significantly larger open-source models such as Qwen2.5-VL 72B. Notably, the strong performance is achieved with remarkable efficiency. For example, on the widely adopted VideoMME benchmark, MiniCPM-V 4.5 achieves state-of-the-art performance among models under 30B size, using just 46.7\% GPU memory cost and 8.7\% inference time of Qwen2.5-VL 7B.

Shangzhan Li, Zefan Wang, Ye He et al.

Kernel development in deep learning requires optimizing computational units across hardware while balancing memory management, parallelism, and hardware-specific optimizations through extensive empirical tuning. Although domain-specific languages like Triton simplify GPU programming by abstracting low-level details, developers must still manually tune critical parameters such as tile sizes and memory access patterns through iterative experimentation, creating substantial barriers to optimal performance and wider adoption. In this work, we introduce AutoTriton, the first model dedicated to Triton programming powered by reinforcement learning (RL). AutoTriton performs supervised fine-tuning (SFT) to be equipped with essential Triton programming expertise using a high-quality data gathering pipeline, and conducts RL with Group Relative Policy Optimization (GRPO) algorithm, combining a rule-based reward and an execution-based reward to further improve Triton programming ability, sequentially. Experiments across five evaluation channels of TritonBench and KernelBench illustrate that our 8B model AutoTriton achieves performance comparable to mainstream large models, including Claude-4-Sonnet and DeepSeek-R1-0528. Further experimental analysis demonstrates the crucial role of each module within AutoTriton, including the SFT stage, the RL stage, and the reward design strategy. These findings underscore the promise of RL for automatically generating high-performance kernels, and since high-performance kernels are core components of AI systems, this breakthrough establishes an important foundation for building more efficient AI systems. The model and code will be available at https://github.com/AI9Stars/AutoTriton.

Yanchen Luo, Zhiyuan Liu, Yi Zhao et al.

3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of different shapes while maintaining SE(3) equivariance for 3D coordinates. To achieve this, existing approaches typically maintain separate latent spaces for invariant and equivariant modalities, reducing efficiency in both training and sampling. In this work, we propose \textbf{U}nified Variational \textbf{A}uto-\textbf{E}ncoder for \textbf{3D} Molecular Latent Diffusion Modeling (\textbf{UAE-3D}), a multi-modal VAE that compresses 3D molecules into latent sequences from a unified latent space, while maintaining near-zero reconstruction error. This unified latent space eliminates the complexities of handling multi-modality and equivariance when performing latent diffusion modeling. We demonstrate this by employing the Diffusion Transformer--a general-purpose diffusion model without any molecular inductive bias--for latent generation. Extensive experiments on GEOM-Drugs and QM9 datasets demonstrate that our method significantly establishes new benchmarks in both \textit{de novo} and conditional 3D molecule generation, achieving leading efficiency and quality. On GEOM-Drugs, it reduces FCD by 72.6\% over the previous best result, while achieving over 70\% relative average improvements in geometric fidelity. Our code is released at https://github.com/lyc0930/UAE-3D/.

Yingfa Chen, Yutong Wu, Chenyang Song et al. · tsinghua

Grouped-Query Attention (GQA) is a widely adopted strategy for reducing the computational cost of attention layers in large language models (LLMs). However, current GQA configurations are often suboptimal because they overlook how context length influences inference cost. Since inference cost grows with context length, the most cost-efficient GQA configuration should also vary accordingly. In this work, we analyze the relationship among context length, model size, GQA configuration, and model loss, and introduce two innovations: (1) we decouple the total head size from the hidden size, enabling more flexible control over attention FLOPs; and (2) we jointly optimize the model size and the GQA configuration to arrive at a better allocation of inference resources between attention layers and other components. Our analysis reveals that commonly used GQA configurations are highly suboptimal for long-context scenarios. More importantly, we propose a recipe for deriving cost-optimal GQA configurations. Our results show that for long-context scenarios, one should use fewer attention heads while scaling up model size. Configurations selected by our recipe can reduce both memory usage and FLOPs by more than 50% compared to Llama-3's GQA, with *no degradation in model capabilities*. Our findings offer valuable insights for designing efficient long-context LLMs. The code is available at https://www.github.com/THUNLP/cost-optimal-gqa .

Ganqu Cui, Yuchen Zhang, Jiacheng Chen et al. · pku, tsinghua

This paper aims to overcome a major obstacle in scaling RL for reasoning with LLMs, namely the collapse of policy entropy. Such phenomenon is consistently observed across vast RL runs without entropy intervention, where the policy entropy dropped sharply at the early training stage, this diminished exploratory ability is always accompanied with the saturation of policy performance. In practice, we establish a transformation equation R=-a*e^H+b between entropy H and downstream performance R. This empirical law strongly indicates that, the policy performance is traded from policy entropy, thus bottlenecked by its exhaustion, and the ceiling is fully predictable H=0, R=-a+b. Our finding necessitates entropy management for continuous exploration toward scaling compute for RL. To this end, we investigate entropy dynamics both theoretically and empirically. Our derivation highlights that, the change in policy entropy is driven by the covariance between action probability and the change in logits, which is proportional to its advantage when using Policy Gradient-like algorithms. Empirical study shows that, the values of covariance term and entropy differences matched exactly, supporting the theoretical conclusion. Moreover, the covariance term stays mostly positive throughout training, further explaining why policy entropy would decrease monotonically. Through understanding the mechanism behind entropy dynamics, we motivate to control entropy by restricting the update of high-covariance tokens. Specifically, we propose two simple yet effective techniques, namely Clip-Cov and KL-Cov, which clip and apply KL penalty to tokens with high covariances respectively. Experiments show that these methods encourage exploration, thus helping policy escape entropy collapse and achieve better downstream performance.

Wentong Chen, Junbo Cui, Jinyi Hu et al.

Utilizing Graphic User Interface (GUI) for human-computer interaction is essential for accessing a wide range of digital tools. Recent advancements in Vision Language Models (VLMs) highlight the compelling potential to develop versatile agents to help humans finish GUI navigation tasks. However, current VLMs are challenged in terms of fundamental abilities (OCR and grounding) and GUI knowledge (the functions and control methods of GUI elements), preventing them from becoming practical GUI agents. To solve these challenges, we contribute GUICourse, a suite of datasets to train visual-based GUI agents from general VLMs. First, we introduce the GUIEnv dataset to strengthen the OCR and grounding capabilities of VLMs. Then, we introduce the GUIAct and GUIChat datasets to enrich their knowledge of GUI components and interactions. Experiments demonstrate that our GUI agents have better performance on common GUI tasks than their baseline VLMs. Even the small-size GUI agent (with 3.1B parameters) can still work well on single-step and multi-step GUI tasks. Finally, we analyze the different varieties in the training stage of this agent by ablation study. Our source codes and datasets are released at https://github.com/yiye3/GUICourse.

Zhiyuan Liu, Yicun Yang, Yaojie Zhang et al.

Autoregressive Models (ARMs) have long dominated the landscape of Large Language Models. Recently, a new paradigm has emerged in the form of diffusion-based Large Language Models (dLLMs), which generate text by iteratively denoising masked segments. This approach has shown significant advantages and potential. However, dLLMs suffer from high inference latency. Traditional ARM acceleration techniques, such as Key-Value caching, are incompatible with dLLMs due to their bidirectional attention mechanism. To address this specific challenge, our work begins with a key observation that dLLM inference involves a static prompt and a partially dynamic response, where most tokens remain stable across adjacent denoising steps. Based on this, we propose dLLM-Cache, a training-free adaptive caching framework that combines long-interval prompt caching with partial response updates guided by feature similarity. This design enables efficient reuse of intermediate computations without compromising model performance. Extensive experiments on representative dLLMs, including LLaDA 8B and Dream 7B, show that dLLM-Cache achieves up to 9.1 x speedup over standard inference without compromising output quality. Notably, our method brings dLLM inference latency close to that of ARMs under many settings. Codes are provided in the supplementary material and will be released publicly on GitHub.

Yufei Huang, Shengding Hu, Xu Han et al.

Recent studies have uncovered intriguing phenomena in deep learning, such as grokking, double descent, and emergent abilities in large language models, which challenge human intuition and are crucial for a deeper understanding of neural models. In this paper, we present a comprehensive framework that provides a unified view of these three phenomena, focusing on the competition between memorization and generalization circuits. This approach, initially employed to explain grokking, is extended in our work to encompass a wider range of model sizes and training data volumes. Our framework delineates four distinct training dynamics, each depending on varying combinations of model size and training data quantity. Utilizing this framework, we provide a detailed analysis of the double descent phenomenon and propose two verifiable predictions regarding its occurrence, both substantiated by our experimental results. Moreover, we expand our framework to the multi-task learning paradigm, demonstrating how algorithm tasks can be turned into emergent abilities. This offers a novel perspective to understand emergent abilities in Large Language Models.

Zhiyuan Liu, Yuting Zhang, Feng Liu et al.

Multimodal Large Language Models (MLLMs) have gained significant traction for their ability to process diverse input data types and generate coherent, contextually relevant outputs across various applications. While supervised fine-tuning (SFT) has been the predominant approach to enhance MLLM capabilities in task-specific optimization, it often falls short in fostering crucial generalized reasoning abilities. Although reinforcement learning (RL) holds great promise in overcoming these limitations, it encounters two significant challenges: (1) its generalized capacities in multimodal tasks remain largely unexplored, and (2) its training constraints, including the constant Kullback-Leibler divergence or the clamp strategy, often result in suboptimal bottlenecks. To address these challenges, we propose OThink-MR1, an advanced MLLM equipped with profound comprehension and reasoning capabilities across multimodal tasks. Specifically, we introduce Group Relative Policy Optimization with a dynamic Kullback-Leibler strategy (GRPO-D), which markedly enhances reinforcement learning (RL) performance. For Qwen2-VL-2B-Instruct, GRPO-D achieves a relative improvement of more than 5.72% over SFT and more than 13.59% over GRPO in same-task evaluation on two adapted datasets. Furthermore, GRPO-D demonstrates remarkable cross-task generalization capabilities, with an average relative improvement of more than 61.63% over SFT in cross-task evaluation. These results highlight that the MLLM trained with GRPO-D on one multimodal task can be effectively transferred to another task, underscoring the superior generalized reasoning capabilities of our proposed OThink-MR1 model.

Jinyi Hu, Shengding Hu, Yuxuan Song et al. · tsinghua

We present ACDiT, a novel Autoregressive blockwise Conditional Diffusion Transformer, that innovatively combines autoregressive and diffusion paradigms for modeling continuous visual information. By introducing a block-wise autoregressive unit, ACDiT offers a flexible interpolation between token-wise autoregression and full-sequence diffusion, bypassing the limitations of discrete tokenization. The generation of each block is formulated as a conditional diffusion process, conditioned on prior blocks. ACDiT is easy to implement, as simple as creating a Skip-Causal Attention Mask (SCAM) on standard diffusion transformer during training. During inference, the process iterates between diffusion denoising and autoregressive decoding that can make full use of KV-Cache. We show that ACDiT performs best among all autoregressive baselines under similar model scales on image and video generation tasks. We also demonstrate that benefiting from autoregressive modeling, pretrained ACDiT can be transferred in visual understanding tasks despite being trained with the diffusion objective. The analysis of the trade-off between autoregressive modeling and diffusion demonstrates the potential of ACDiT to be used in long-horizon visual generation tasks. We hope that ACDiT offers a novel perspective on visual autoregressive generation and unlocks new avenues for unified models.

Haoxuan Li, Jifan Yu, Xin Cong et al.

Metacognitive education plays a crucial role in cultivating students' self-regulation and reflective thinking, providing essential support for those with learning difficulties through academic advising. Simulating students with insufficient learning capabilities using large language models offers a promising approach to refining pedagogical methods without ethical concerns. However, existing simulations often fail to authentically represent students' learning struggles and face challenges in evaluation due to the lack of reliable metrics and ethical constraints in data collection. To address these issues, we propose a pipeline for automatically generating and filtering high-quality simulated student agents. Our approach leverages a two-round automated scoring system validated by human experts and employs a score propagation module to obtain more consistent scores across the student graph. Experimental results demonstrate that our pipeline efficiently identifies high-quality student agents, and we discuss the traits that influence the simulation's effectiveness. By simulating students with varying degrees of learning difficulties, our work paves the way for broader applications in personalized learning and educational assessment.

Qingyan Wei, Yaojie Zhang, Zhiyuan Liu et al.

Diffusion-based language models (dLLMs) have emerged as a promising alternative to traditional autoregressive LLMs by enabling parallel token generation and significantly reducing inference latency. However, existing sampling strategies for dLLMs, such as confidence-based or semi-autoregressive decoding, often suffer from static behavior, leading to suboptimal efficiency and limited flexibility. In this paper, we propose SlowFast Sampling, a novel dynamic sampling strategy that adaptively alternates between exploratory and accelerated decoding stages. Our method is guided by three golden principles: certainty principle, convergence principle, and positional principle, which govern when and where tokens can be confidently and efficiently decoded. We further integrate our strategy with dLLM-Cache to reduce redundant computation. Extensive experiments across benchmarks and models show that SlowFast Sampling achieves up to 15.63$\times$ speedup on LLaDA with minimal accuracy drop, and up to 34.22$\times$ when combined with caching. Notably, our approach outperforms strong autoregressive baselines like LLaMA3 8B in throughput, demonstrating that well-designed sampling can unlock the full potential of dLLMs for fast and high-quality generation.

Yaorui Shi, Sihang Li, Taiyan Zhang et al.

Automated drug discovery offers significant potential for accelerating the development of novel therapeutics by substituting labor-intensive human workflows with machine-driven processes. However, molecules generated by artificial intelligence may unintentionally infringe on existing patents, posing legal and financial risks that impede the full automation of drug discovery pipelines. This paper introduces PatentFinder, a novel multi-agent and tool-enhanced intelligence system that can accurately and comprehensively evaluate small molecules for patent infringement. PatentFinder features five specialized agents that collaboratively analyze patent claims and molecular structures with heuristic and model-based tools, generating interpretable infringement reports. To support systematic evaluation, we curate MolPatent-240, a benchmark dataset tailored for patent infringement assessment algorithms. On this benchmark, PatentFinder outperforms baseline methods that rely solely on large language models or specialized chemical tools, achieving a 13.8% improvement in F1-score and a 12% increase in accuracy. Additionally, PatentFinder autonomously generates detailed and interpretable patent infringement reports, showcasing enhanced accuracy and improved interpretability. The high accuracy and interpretability of PatentFinder make it a valuable and reliable tool for automating patent infringement assessments, offering a practical solution for integrating patent protection analysis into the drug discovery pipeline.

Ronghui Zhang, Wenbin Xing, Mengran Li et al.

Accurate and refined passenger flow prediction is essential for optimizing the collaborative management of multiple collection and distribution modes in large-scale transportation hubs. Traditional methods often focus only on the overall passenger volume, neglecting the interdependence between different modes within the hub. To address this limitation, we propose MM-STFlowNet, a comprehensive multi-mode prediction framework grounded in dynamic spatial-temporal graph modeling. Initially, an integrated temporal feature processing strategy is implemented using signal decomposition and convolution techniques to address data spikes and high volatility. Subsequently, we introduce the Spatial-Temporal Dynamic Graph Convolutional Recurrent Network (STDGCRN) to capture detailed spatial-temporal dependencies across multiple traffic modes, enhanced by an adaptive channel attention mechanism. Finally, the self-attention mechanism is applied to incorporate various external factors, further enhancing prediction accuracy. Experiments on a real-world dataset from Guangzhounan Railway Station in China demonstrate that MM-STFlowNet achieves state-of-the-art performance, particularly during peak periods, providing valuable insight for transportation hub management.

Liang Wang, Yu Rong, Tingyang Xu et al.

Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain constrained by limited reference libraries. Generative models offer a promising alternative, yet most adopt autoregressive architectures that overlook 3D geometry and struggle to integrate diverse spectral modalities. In this work, we present DiffSpectra, a generative framework that formulates molecular structure elucidation as a conditional generation process, directly inferring 2D and 3D molecular structures from multi-modal spectra using diffusion models. Its denoising network is parameterized by the Diffusion Molecule Transformer, an SE(3)-equivariant architecture for geometric modeling, conditioned by SpecFormer, a Transformer-based spectral encoder capturing multi-modal spectral dependencies. Extensive experiments demonstrate that DiffSpectra accurately elucidates molecular structures, achieving 40.76% top-1 and 99.49% top-10 accuracy. Its performance benefits substantially from 3D geometric modeling, SpecFormer pre-training, and multi-modal conditioning. To our knowledge, DiffSpectra is the first framework that unifies multi-modal spectral reasoning and joint 2D/3D generative modeling for de novo molecular structure elucidation.

Haotian Chen, Zijun Song, Boye Niu et al. · tsinghua

Tool learning, which enables large language models (LLMs) to utilize external tools effectively, has garnered increasing attention for its potential to revolutionize productivity across industries. Despite rapid development in tool learning, key challenges and opportunities remain understudied, limiting deeper insights and future advancements. In this paper, we investigate the tool learning ability of 41 prevalent LLMs by reproducing 33 benchmarks and enabling one-click evaluation for seven of them, forming a Tool Learning Platform named ToLeaP. We also collect 21 out of 33 potential training datasets to facilitate future exploration. After analyzing over 3,000 bad cases of 41 LLMs based on ToLeaP, we identify four main critical challenges: (1) benchmark limitations induce both the neglect and lack of (2) autonomous learning, (3) generalization, and (4) long-horizon task-solving capabilities of LLMs. To aid future advancements, we take a step further toward exploring potential directions, namely (1) real-world benchmark construction, (2) compatibility-aware autonomous learning, (3) rationale learning by thinking, and (4) identifying and recalling key clues. The preliminary experiments demonstrate their effectiveness, highlighting the need for further research and exploration.

Xing Wang, Huiyuan Xie, Yiyan Wang et al.

Large language models (LLMs) are now deployed at unprecedented scale, assisting millions of users in daily tasks. However, the risk of these models assisting unlawful activities remains underexplored. In this study, we define this high-risk behavior as complicit facilitation - the provision of guidance or support that enables illicit user instructions - and present four empirical studies that assess its prevalence in widely deployed LLMs. Using real-world legal cases and established legal frameworks, we construct an evaluation benchmark spanning 269 illicit scenarios and 50 illicit intents to assess LLMs' complicit facilitation behavior. Our findings reveal widespread LLM susceptibility to complicit facilitation, with GPT-4o providing illicit assistance in nearly half of tested cases. Moreover, LLMs exhibit deficient performance in delivering credible legal warnings and positive guidance. Further analysis uncovers substantial safety variation across socio-legal contexts. On the legal side, we observe heightened complicity for crimes against societal interests, non-extreme but frequently occurring violations, and malicious intents driven by subjective motives or deceptive justifications. On the social side, we identify demographic disparities that reveal concerning complicit patterns towards marginalized and disadvantaged groups, with older adults, racial minorities, and individuals in lower-prestige occupations disproportionately more likely to receive unlawful guidance. Analysis of model reasoning traces suggests that model-perceived stereotypes, characterized along warmth and competence, are associated with the model's complicit behavior. Finally, we demonstrate that existing safety alignment strategies are insufficient and may even exacerbate complicit behavior.

Brian S. Lin, Jiaxin Yuan, Zihan Zhou et al.

As large language models (LLMs) increasingly exhibit human-like capabilities, a fundamental question emerges: How can we enable LLMs to learn the underlying patterns from limited examples in entirely novel environments and apply them effectively? This question is central to the ability of LLMs in inductive reasoning. Existing research on LLM-based inductive reasoning can be broadly categorized based on whether the underlying rules are expressible via explicit mathematical equations. However, many recent studies in the beyond-equations category have emphasized rule design without grounding them in specific scenarios. Inspired by the parallels between inductive reasoning and human scientific discovery, we propose the task of LLM-Based Scientific Inductive Reasoning Beyond Equations and introduce a new benchmark, SIRBench-V1, to evaluate the inductive reasoning abilities of LLMs in scientific settings. Our experimental results show that current LLMs still struggle with this task, underscoring its difficulty and the need for further advancement in this area.

Cheng Qian, Shihao Liang, Yujia Qin et al.

This paper introduces Investigate-Consolidate-Exploit (ICE), a novel strategy for enhancing the adaptability and flexibility of AI agents through inter-task self-evolution. Unlike existing methods focused on intra-task learning, ICE promotes the transfer of knowledge between tasks for genuine self-evolution, similar to human experience learning. The strategy dynamically investigates planning and execution trajectories, consolidates them into simplified workflows and pipelines, and exploits them for improved task execution. Our experiments on the XAgent framework demonstrate ICE's effectiveness, reducing API calls by as much as 80% and significantly decreasing the demand for the model's capability. Specifically, when combined with GPT-3.5, ICE's performance matches that of raw GPT-4 across various agent tasks. We argue that this self-evolution approach represents a paradigm shift in agent design, contributing to a more robust AI community and ecosystem, and moving a step closer to full autonomy.

Mengdi Li, Cornelius Weber, Matthias Kerzel et al.

Reasoning about potential occlusions is essential for robots to efficiently predict whether an object exists in an environment. Though existing work shows that a robot with active perception can achieve various tasks, it is still unclear if occlusion reasoning can be achieved. To answer this question, we introduce the task of robotic object existence prediction: when being asked about an object, a robot needs to move as few steps as possible around a table with randomly placed objects to predict whether the queried object exists. To address this problem, we propose a novel recurrent neural network model that can be jointly trained with supervised and reinforcement learning methods using a curriculum training strategy. Experimental results show that 1) both active perception and occlusion reasoning are necessary to successfully achieve the task; 2) the proposed model demonstrates a good occlusion reasoning ability by achieving a similar prediction accuracy to an exhaustive exploration baseline while requiring only about $10\%$ of the baseline's number of movement steps on average; and 3) the model generalizes to novel object combinations with a moderate loss of accuracy.

Huazheng Wang, Haifeng Xu, Chuanhao Li et al.

We study the problem of incentivizing exploration for myopic users in linear bandits, where the users tend to exploit arm with the highest predicted reward instead of exploring. In order to maximize the long-term reward, the system offers compensation to incentivize the users to pull the exploratory arms, with the goal of balancing the trade-off among exploitation, exploration and compensation. We consider a new and practically motivated setting where the context features observed by the user are more informative than those used by the system, e.g., features based on users' private information are not accessible by the system. We propose a new method to incentivize exploration under such information gap, and prove that the method achieves both sublinear regret and sublinear compensation. We theoretical and empirically analyze the added compensation due to the information gap, compared with the case that the system has access to the same context features as the user, i.e., without information gap. We also provide a compensation lower bound of our problem.

Fanyou Wu, Yang Liu, Zhiyuan Liu et al.

The problem of the effective prediction for large-scale spatio-temporal traffic data has long haunted researchers in the field of intelligent transportation. Limited by the quantity of data, citywide traffic state prediction was seldom achieved. Hence the complex urban transportation system of an entire city cannot be truly understood. Thanks to the efforts of organizations like IARAI, the massive open data provided by them has made the research possible. In our 2020 Competition solution, we further design multiple variants based on HR-NET and UNet. Through feature engineering, the hand-crafted features are input into the model in a form of channels. It is worth noting that, to learn the inherent attributes of geographical locations, we proposed a novel method called geo-embedding, which contributes to significant improvement in the accuracy of the model. In addition, we explored the influence of the selection of activation functions and optimizers, as well as tricks during model training on the model performance. In terms of prediction accuracy, our solution has won 2nd place in NeurIPS 2020, Traffic4cast Challenge.

Zhiyuan Liu, Huazheng Wang, Bo Waggoner et al.

We investigate the sparse linear contextual bandit problem where the parameter $θ$ is sparse. To relieve the sampling inefficiency, we utilize the "perturbed adversary" where the context is generated adversarilly but with small random non-adaptive perturbations. We prove that the simple online Lasso supports sparse linear contextual bandit with regret bound $\mathcal{O}(\sqrt{kT\log d})$ even when $d \gg T$ where $k$ and $d$ are the number of effective and ambient dimension, respectively. Compared to the recent work from Sivakumar et al. (2020), our analysis does not rely on the precondition processing, adaptive perturbation (the adaptive perturbation violates the i.i.d perturbation setting) or truncation on the error set. Moreover, the special structures in our results explicitly characterize how the perturbation affects exploration length, guide the design of perturbation together with the fundamental performance limit of perturbation method. Numerical experiments are provided to complement the theoretical analysis.