Weida Wang

Yanchao Xu, Wenbo Shao, Jun Li et al.

Intersection is one of the most challenging scenarios for autonomous driving tasks. Due to the complexity and stochasticity, essential applications (e.g., behavior modeling, motion prediction, safety validation, etc.) at intersections rely heavily on data-driven techniques. Thus, there is an intense demand for trajectory datasets of traffic participants (TPs) in intersections. Currently, most intersections in urban areas are equipped with traffic lights. However, there is not yet a large-scale, high-quality, publicly available trajectory dataset for signalized intersections. Therefore, in this paper, a typical two-phase signalized intersection is selected in Tianjin, China. Besides, a pipeline is designed to construct a Signalized INtersection Dataset (SIND), which contains 7 hours of recording including over 13,000 TPs with 7 types. Then, the behaviors of traffic light violations in SIND are recorded. Furthermore, the SIND is also compared with other similar works. The features of the SIND can be summarized as follows: 1) SIND provides more comprehensive information, including traffic light states, motion parameters, High Definition (HD) map, etc. 2) The category of TPs is diverse and characteristic, where the proportion of vulnerable road users (VRUs) is up to 62.6% 3) Multiple traffic light violations of non-motor vehicles are shown. We believe that SIND would be an effective supplement to existing datasets and can promote related research on autonomous driving.The dataset is available online via: https://github.com/SOTIF-AVLab/SinD

Wanhao Liu, Jiaqing Xie, Qian Tan et al.

As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials benchmarks mainly focus on property prediction, knowledge QA, or characterization understanding, leaving the broader reasoning process from materials knowledge to application underexplored. To fill this gap, we present OmniMatBench, a human-calibrated multimodal reasoning benchmark for materials science. OmniMatBench contains 3,171 expert-curated QA and calculation problems across 19 materials-science subfields, spanning fundamental materials knowledge, structural and engineering materials, materials processing and manufacturing, and functional and applied materials. We evaluate 13 open-source and closed-source MLLMs and find that the best model achieves only a 0.372 overall score, revealing a substantial gap in current materials-science reasoning. Further analysis shows strong variation across subfields, fixed reasoning heuristics, uneven materials knowledge, and limited high-level knowledge application under formula-, retrieval-, and code-assisted settings. OmniMatBench provides crucial insights into the capabilities and limitations of current MLLMs and establishes a foundation for reliable AI assistants in materials-science research.

Yang Liu, Cheng Yu, Lei Shang et al.

Recent advancement in personalized image generation have unveiled the intriguing capability of pre-trained text-to-image models on learning identity information from a collection of portrait images. However, existing solutions are vulnerable in producing truthful details, and usually suffer from several defects such as (i) The generated face exhibit its own unique characteristics, \ie facial shape and facial feature positioning may not resemble key characteristics of the input, and (ii) The synthesized face may contain warped, blurred or corrupted regions. In this paper, we present FaceChain, a personalized portrait generation framework that combines a series of customized image-generation model and a rich set of face-related perceptual understanding models (\eg, face detection, deep face embedding extraction, and facial attribute recognition), to tackle aforementioned challenges and to generate truthful personalized portraits, with only a handful of portrait images as input. Concretely, we inject several SOTA face models into the generation procedure, achieving a more efficient label-tagging, data-processing, and model post-processing compared to previous solutions, such as DreamBooth ~\cite{ruiz2023dreambooth} , InstantBooth ~\cite{shi2023instantbooth} , or other LoRA-only approaches ~\cite{hu2021lora} . Besides, based on FaceChain, we further develop several applications to build a broader playground for better showing its value, including virtual try on and 2D talking head. We hope it can grow to serve the burgeoning needs from the communities. Note that this is an ongoing work that will be consistently refined and improved upon. FaceChain is open-sourced under Apache-2.0 license at \url{https://github.com/modelscope/facechain}.

Wenbo Shao, Yanchao Xu, Jun Li et al.

An accurate trajectory prediction is crucial for safe and efficient autonomous driving in complex traffic environments. In recent years, artificial intelligence has shown strong capabilities in improving prediction accuracy. However, its characteristics of inexplicability and uncertainty make it challenging to determine the traffic environmental effect on prediction explicitly, posing significant challenges to safety-critical decision-making. To address these challenges, this study proposes a trajectory prediction framework with the epistemic uncertainty estimation ability that outputs high uncertainty when confronting unforeseeable or unknown scenarios. The proposed framework is used to analyze the environmental effect on the prediction algorithm performance. In the analysis, the traffic environment is considered in terms of scenario features and shifts, respectively, where features are divided into kinematic features of a target agent, features of its surrounding traffic participants, and other features. In addition, feature correlation and importance analyses are performed to study the above features' influence on the prediction error and epistemic uncertainty. Further, a cross-dataset case study is conducted using multiple intersection datasets to investigate the impact of unavoidable distributional shifts in the real world on trajectory prediction. The results indicate that the deep ensemble-based method has advantages in improving prediction robustness and estimating epistemic uncertainty. The consistent conclusions are obtained by the feature correlation and importance analyses, including the conclusion that kinematic features of the target agent have relatively strong effects on the prediction error and epistemic uncertainty. Furthermore, the prediction failure caused by distributional shifts and the potential of the deep ensemble-based method are analyzed.

Yiheng Wang, Yixin Chen, Shuo Li et al.

We introduce SciEvalKit, a unified benchmarking toolkit designed to evaluate AI models for science across a broad range of scientific disciplines and task capabilities. Unlike general-purpose evaluation platforms, SciEvalKit focuses on the core competencies of scientific intelligence, including Scientific Multimodal Perception, Scientific Multimodal Reasoning, Scientific Multimodal Understanding, Scientific Symbolic Reasoning, Scientific Code Generation, Science Hypothesis Generation and Scientific Knowledge Understanding. It supports six major scientific domains, spanning from physics and chemistry to astronomy and materials science. SciEvalKit builds a foundation of expert-grade scientific benchmarks, curated from real-world, domain-specific datasets, ensuring that tasks reflect authentic scientific challenges. The toolkit features a flexible, extensible evaluation pipeline that enables batch evaluation across models and datasets, supports custom model and dataset integration, and provides transparent, reproducible, and comparable results. By bridging capability-based evaluation and disciplinary diversity, SciEvalKit offers a standardized yet customizable infrastructure to benchmark the next generation of scientific foundation models and intelligent agents. The toolkit is open-sourced and actively maintained to foster community-driven development and progress in AI4Science.

Junxian Li, Kai Liu, Leyang Chen et al.

Unified multimodal models (UMMs) have shown impressive capabilities in generating natural images and supporting multimodal reasoning. However, their potential in supporting computer-use planning tasks, which are closely related to our lives, remain underexplored. Image generation and editing in computer-use tasks require capabilities like spatial reasoning and procedural understanding, and it is still unknown whether UMMs have these capabilities to finish these tasks or not. Therefore, we propose PlanViz, a new benchmark designed to evaluate image generation and editing for computer-use tasks. To achieve the goal of our evaluation, we focus on sub-tasks which frequently involve in daily life and require planning steps. Specifically, three new sub-tasks are designed: route planning, work diagramming, and web&UI displaying. We address challenges in data quality ensuring by curating human-annotated questions and reference images, and a quality control process. For challenges of comprehensive and exact evaluation, a task-adaptive score, PlanScore, is proposed. The score helps understanding the correctness, visual quality and efficiency of generated images. Through experiments, we highlight key limitations and opportunities for future research on this topic.

Chao Xu, Yang Liu, Jiazheng Xing et al. · cmu, uw

In this paper, we abstract the process of people hearing speech, extracting meaningful cues, and creating various dynamically audio-consistent talking faces, termed Listening and Imagining, into the task of high-fidelity diverse talking faces generation from a single audio. Specifically, it involves two critical challenges: one is to effectively decouple identity, content, and emotion from entangled audio, and the other is to maintain intra-video diversity and inter-video consistency. To tackle the issues, we first dig out the intricate relationships among facial factors and simplify the decoupling process, tailoring a Progressive Audio Disentanglement for accurate facial geometry and semantics learning, where each stage incorporates a customized training module responsible for a specific factor. Secondly, to achieve visually diverse and audio-synchronized animation solely from input audio within a single model, we introduce the Controllable Coherent Frame generation, which involves the flexible integration of three trainable adapters with frozen Latent Diffusion Models (LDMs) to focus on maintaining facial geometry and semantics, as well as texture and temporal coherence between frames. In this way, we inherit high-quality diverse generation from LDMs while significantly improving their controllability at a low training cost. Extensive experiments demonstrate the flexibility and effectiveness of our method in handling this paradigm. The codes will be released at https://github.com/modelscope/facechain.

Ziyang Wu, Tianjiao Ding, Yifu Lu et al.

The attention operator is arguably the key distinguishing factor of transformer architectures, which have demonstrated state-of-the-art performance on a variety of tasks. However, transformer attention operators often impose a significant computational burden, with the computational complexity scaling quadratically with the number of tokens. In this work, we propose a novel transformer attention operator whose computational complexity scales linearly with the number of tokens. We derive our network architecture by extending prior work which has shown that a transformer style architecture naturally arises by "white-box" architecture design, where each layer of the network is designed to implement an incremental optimization step of a maximal coding rate reduction objective (MCR$^2$). Specifically, we derive a novel variational form of the MCR$^2$ objective and show that the architecture that results from unrolled gradient descent of this variational objective leads to a new attention module called Token Statistics Self-Attention (TSSA). TSSA has linear computational and memory complexity and radically departs from the typical attention architecture that computes pairwise similarities between tokens. Experiments on vision, language, and long sequence tasks show that simply swapping TSSA for standard self-attention, which we refer to as the Token Statistics Transformer (ToST), achieves competitive performance with conventional transformers while being significantly more computationally efficient and interpretable. Our results also somewhat call into question the conventional wisdom that pairwise similarity style attention mechanisms are critical to the success of transformer architectures. Code will be available at https://github.com/RobinWu218/ToST.

Shiyang Feng, Runmin Ma, Xiangchao Yan et al.

We introduce InternAgent-1.5, a unified system designed for end-to-end scientific discovery across computational and empirical domains. The system is built on a structured architecture composed of three coordinated subsystems for generation, verification, and evolution. These subsystems are supported by foundational capabilities for deep research, solution optimization, and long horizon memory. The architecture allows InternAgent-1.5 to operate continuously across extended discovery cycles while maintaining coherent and improving behavior. It also enables the system to coordinate computational modeling and laboratory experimentation within a single unified system. We evaluate InternAgent-1.5 on scientific reasoning benchmarks such as GAIA, HLE, GPQA, and FrontierScience, and the system achieves leading performance that demonstrates strong foundational capabilities. Beyond these benchmarks, we further assess two categories of discovery tasks. In algorithm discovery tasks, InternAgent-1.5 autonomously designs competitive methods for core machine learning problems. In empirical discovery tasks, it executes complete computational or wet lab experiments and produces scientific findings in earth, life, biological, and physical domains. Overall, these results show that InternAgent-1.5 provides a general and scalable framework for autonomous scientific discovery.

Benteng Chen, Weida Wang, Shufei Zhang et al.

Large reasoning models that use long chain-of-thought excel at problem-solving yet waste compute on redundant checks. Curbing this overthinking is hard: training-time length penalties can cripple ability, while inference-time early-exit adds system overhead. To bridge this gap, we propose Step-GRPO, a novel post-training framework that internalizes dynamic early-exit capabilities directly into the model. Step-GRPO shifts the optimization objective from raw tokens to semantic steps by utilizing linguistic markers to structure reasoning. We introduce a Dynamic Truncated Rollout mechanism that exposes the model to concise high-confidence trajectories during exploration, synergized with a Step-Aware Relative Reward that dynamically penalizes redundancy based on group-level baselines. Extensive experiments across three model sizes on diverse benchmarks demonstrate that Step-GRPO achieves a superior accuracy-efficiency trade-off. On Qwen3-8B, our method reduces token consumption by 32.0\% compared to the vanilla model while avoiding the accuracy degradation observed in traditional length-penalty methods.

Wanhao Liu, Weida Wang, Jiaqing Xie et al.

Multimodal Large Language Models (MLLMs) excel in general domains but struggle with complex, real-world science. We posit that polymer science, an interdisciplinary field spanning chemistry, physics, biology, and engineering, is an ideal high-stakes testbed due to its diverse multimodal data. Yet, existing benchmarks related to polymer science largely overlook real-world workflows, limiting their practical utility and failing to systematically evaluate MLLMs across the full, practice-grounded lifecycle of experimentation. We introduce PolyReal, a novel multimodal benchmark grounded in real-world scientific practices to evaluate MLLMs on the full lifecycle of polymer experimentation. It covers five critical capabilities: (1) foundational knowledge application; (2) lab safety analysis; (3) experiment mechanism reasoning; (4) raw data extraction; and (5) performance & application exploration. Our evaluation of leading MLLMs on PolyReal reveals a capability imbalance. While models perform well on knowledge-intensive reasoning (e.g., Experiment Mechanism Reasoning), they drop sharply on practice-based tasks (e.g., Lab Safety Analysis and Raw Data Extraction). This exposes a severe gap between abstract scientific knowledge and its practical, context-dependent application, showing that these real-world tasks remain challenging for MLLMs. Thus, PolyReal helps address this evaluation gap and provides a practical benchmark for assessing AI systems in real-world scientific workflows.

Weida Wang, Dongchen Huang, Jiatong Li et al.

We introduce CMPhysBench, designed to assess the proficiency of Large Language Models (LLMs) in Condensed Matter Physics, as a novel Benchmark. CMPhysBench is composed of more than 520 graduate-level meticulously curated questions covering both representative subfields and foundational theoretical frameworks of condensed matter physics, such as magnetism, superconductivity, strongly correlated systems, etc. To ensure a deep understanding of the problem-solving process,we focus exclusively on calculation problems, requiring LLMs to independently generate comprehensive solutions. Meanwhile, leveraging tree-based representations of expressions, we introduce the Scalable Expression Edit Distance (SEED) score, which provides fine-grained (non-binary) partial credit and yields a more accurate assessment of similarity between prediction and ground-truth. Our results show that even the best models, Grok-4, reach only 36 average SEED score and 28% accuracy on CMPhysBench, underscoring a significant capability gap, especially for this practical and frontier domain relative to traditional physics. The code anddataset are publicly available at https://github.com/CMPhysBench/CMPhysBench.

Jingdi Lei, Di Zhang, Junxian Li et al.

Large language models increasingly need to accumulate and reuse historical information in long-term assistants and agent systems. Simply expanding the context window is costly and often fails to ensure effective context utilization. We propose $δ$-mem, a lightweight memory mechanism that augments a frozen full-attention backbone with a compact online state of associative memory. $δ$-mem compresses past information into a fixed-size state matrix updated by delta-rule learning, and uses its readout to generate low-rank corrections to the backbone's attention computation during generation. With only an $8\times8$ online memory state, $δ$-mem improves the average score to $1.10\times$ that of the frozen backbone and $1.15\times$ that of the strongest non-$δ$-mem memory baseline. It achieves larger gains on memory-heavy benchmarks, reaching $1.31\times$ on MemoryAgentBench and $1.20\times$ on LoCoMo, while largely preserving general capabilities. These results show that effective memory can be realized through a compact online state directly coupled with attention computation, without full fine-tuning, backbone replacement, or explicit context extension.

Zhihao Dou, Dongfei Cui, Weida Wang et al.

Split Learning (SL) offers a framework for collaborative model training that respects data privacy by allowing participants to share the same dataset while maintaining distinct feature sets. However, SL is susceptible to backdoor attacks, in which malicious clients subtly alter their embeddings to insert hidden triggers that compromise the final trained model. To address this vulnerability, we introduce SecureSplit, a defense mechanism tailored to SL. SecureSplit applies a dimensionality transformation strategy to accentuate subtle differences between benign and poisoned embeddings, facilitating their separation. With this enhanced distinction, we develop an adaptive filtering approach that uses a majority-based voting scheme to remove contaminated embeddings while preserving clean ones. Rigorous experiments across four datasets (CIFAR-10, MNIST, CINIC-10, and ImageNette), five backdoor attack scenarios, and seven alternative defenses confirm the effectiveness of SecureSplit under various challenging conditions.

Jiajie Guo, Qingpeng Zhu, Jin Zeng et al.

Multimodal large language models (MLLMs) have achieved significant progress in image and language tasks due to the strong reasoning capability of large language models (LLMs). Nevertheless, most MLLMs suffer from limited spatial reasoning ability to interpret and infer spatial arrangements in three-dimensional space. In this work, we propose a novel vision encoder based on hierarchical fusion of geometry and semantics features, generating spatial-aware visual embedding and boosting the spatial grounding capability of MLLMs. Specifically, we first unveil that the spatial ambiguity shortcoming stems from the lossy embedding of the vision encoder utilized in most existing MLLMs (e.g., CLIP), restricted to instance-level semantic features. This motivates us to complement CLIP with the geometry features from vision-only self-supervised learning via a hierarchical adapter, enhancing the spatial awareness in the proposed SpatialGeo. The network is efficiently trained using pretrained LLaVA model and optimized with random feature dropping to avoid trivial solutions relying solely on the CLIP encoder. Experimental results show that SpatialGeo improves the accuracy in spatial reasoning tasks, enhancing state-of-the-art models by at least 8.0% in SpatialRGPT-Bench with approximately 50% less memory cost during inference. The source code is available via https://ricky-plus.github.io/SpatialGeoPages/.

Jiaqing Xie, Weida Wang, Ben Gao et al.

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative Chemistry oriented benchmark comprising 350 computational chemistry problems across 7 chemistry subfields, which contains analytical chemistry, bio/organic chemistry, general chemistry, inorganic chemistry, physical chemistry, polymer chemistry and quantum chemistry. To systematically evaluate the mathematical reasoning abilities of large language models (LLMs), they are categorized into three tiers: easy, medium, and difficult. Each problem, rooted in realistic chemical scenarios, is structured to prevent heuristic shortcuts and demand explicit numerical reasoning. QCBench enables fine-grained diagnosis of computational weaknesses, reveals model-specific limitations across difficulty levels, and lays the groundwork for future improvements such as domain-adaptive fine-tuning or multi-modal integration. Evaluations on 24 LLMs demonstrate a consistent performance degradation with increasing task complexity, highlighting the current gap between language fluency and scientific computation accuracy. Code for QCBench is available at https://github.com/jiaqingxie/QCBench.

Weida Wang, Changyong He, Jin Zeng et al.

Depth images captured by Time-of-Flight (ToF) sensors are prone to noise, requiring denoising for reliable downstream applications. Previous works either focus on single-frame processing, or perform multi-frame processing without considering depth variations at corresponding pixels across frames, leading to undesirable temporal inconsistency and spatial ambiguity. In this paper, we propose a novel ToF depth denoising network leveraging motion-invariant graph fusion to simultaneously enhance temporal stability and spatial sharpness. Specifically, despite depth shifts across frames, graph structures exhibit temporal self-similarity, enabling cross-frame geometric attention for graph fusion. Then, by incorporating an image smoothness prior on the fused graph and data fidelity term derived from ToF noise distribution, we formulate a maximum a posterior problem for ToF denoising. Finally, the solution is unrolled into iterative filters whose weights are adaptively learned from the graph-informed geometric attention, producing a high-performance yet interpretable network. Experimental results demonstrate that the proposed scheme achieves state-of-the-art performance in terms of accuracy and consistency on synthetic DVToF dataset and exhibits robust generalization on the real Kinectv2 dataset. Source code will be released at \href{https://github.com/davidweidawang/GIGA-ToF}{https://github.com/davidweidawang/GIGA-ToF}.

Jiahui Chen, Weida Wang, Runhua Shi et al.

While diffusion model for audio-driven avatar video generation have achieved notable process in synthesizing long sequences with natural audio-visual synchronization and identity consistency, the generation of music-performance videos with camera motions remains largely unexplored. We present YingVideo-MV, the first cascaded framework for music-driven long-video generation. Our approach integrates audio semantic analysis, an interpretable shot planning module (MV-Director), temporal-aware diffusion Transformer architectures, and long-sequence consistency modeling to enable automatic synthesis of high-quality music performance videos from audio signals. We construct a large-scale Music-in-the-Wild Dataset by collecting web data to support the achievement of diverse, high-quality results. Observing that existing long-video generation methods lack explicit camera motion control, we introduce a camera adapter module that embeds camera poses into latent noise. To enhance continulity between clips during long-sequence inference, we further propose a time-aware dynamic window range strategy that adaptively adjust denoising ranges based on audio embedding. Comprehensive benchmark tests demonstrate that YingVideo-MV achieves outstanding performance in generating coherent and expressive music videos, and enables precise music-motion-camera synchronization. More videos are available in our project page: https://giantailab.github.io/YingVideo-MV/ .

Jiatong Li, Yuxuan Ren, Weida Wang et al.

Molecular Vibe Coding, a paradigm where chemists interact with LLMs to generate executable programs for molecular tasks, has emerged as a flexible alternative to chemical agents with predefined tools, enabling chemists to express arbitrarily complex, customized workflows. Unlike general coding tasks, molecular coding imposes a distinctive challenge that LLMs should jointly equip programming, molecular understanding, and domain-specific reasoning capabilities. However, existing benchmarks remain disconnected. General code generation benchmarks such as HumanEval and SWE-bench require no chemistry knowledge, while chemistry-focused benchmarks such as S^2-Bench and ChemCoTBench evaluate knowledge recall or property prediction rather than executable code generation. To bridge this gap, we introduce MolViBench, the first benchmark tailored for Molecular Vibe Coding. MolViBench comprises 358 curated tasks across five cognitive levels, ranging from single-API recall to end-to-end virtual screening pipeline design, spanning 12 real-world drug discovery workflows. To rigorously assess generated code, we also propose a multi-layered evaluation framework that combines type-aware output comparison and AST-based API-semantic fallback analysis, which jointly measures executability and chemical correctness. We systematically evaluate 9 frontier coding LLMs and compare three real-world Molecular Vibe Coding paradigms, providing a practical and fine-grained testbed for diagnosing LLMs' coding capabilities in AI-accelerated molecular discovery.

Di Zhang, Junxian Li, Jingdi Lei et al.

Vision-language models (VLMs) have shown remarkable advancements in multimodal reasoning tasks. However, they still often generate inaccurate or irrelevant responses due to issues like hallucinated image understandings or unrefined reasoning paths. To address these challenges, we introduce Critic-V, a novel framework inspired by the Actor-Critic paradigm to boost the reasoning capability of VLMs. This framework decouples the reasoning process and critic process by integrating two independent components: the Reasoner, which generates reasoning paths based on visual and textual inputs, and the Critic, which provides constructive critique to refine these paths. In this approach, the Reasoner generates reasoning responses according to text prompts, which can evolve iteratively as a policy based on feedback from the Critic. This interaction process was theoretically driven by a reinforcement learning framework where the Critic offers natural language critiques instead of scalar rewards, enabling more nuanced feedback to boost the Reasoner's capability on complex reasoning tasks. The Critic model is trained using Direct Preference Optimization (DPO), leveraging a preference dataset of critiques ranked by Rule-based Reward~(RBR) to enhance its critic capabilities. Evaluation results show that the Critic-V framework significantly outperforms existing methods, including GPT-4V, on 5 out of 8 benchmarks, especially regarding reasoning accuracy and efficiency. Combining a dynamic text-based policy for the Reasoner and constructive feedback from the preference-optimized Critic enables a more reliable and context-sensitive multimodal reasoning process. Our approach provides a promising solution to enhance the reliability of VLMs, improving their performance in real-world reasoning-heavy multimodal applications such as autonomous driving and embodied intelligence.

Jiatong Li, Junxian Li, Weida Wang et al.

Recently, Large Language Models (LLMs) have shown great potential in natural language-driven molecule discovery. However, existing datasets and benchmarks for molecule-text alignment are predominantly built on a one-to-one mapping, measuring LLMs' ability to retrieve a single, pre-defined answer, rather than their creative potential to generate diverse, yet equally valid, molecular candidates. To address this critical gap, we propose Speak-to-Structure (S^2-Bench}), the first benchmark to evaluate LLMs in open-domain natural language-driven molecule generation. S^2-Bench is specifically designed for one-to-many relationships, challenging LLMs to demonstrate genuine molecular understanding and generation capabilities. Our benchmark includes three key tasks: molecule editing (MolEdit), molecule optimization (MolOpt), and customized molecule generation (MolCustom), each probing a different aspect of molecule discovery. We also introduce OpenMolIns, a large-scale instruction tuning dataset that enables Llama-3.1-8B to surpass the most powerful LLMs like GPT-4o and Claude-3.5 on S^2-Bench. Our comprehensive evaluation of 28 LLMs shifts the focus from simple pattern recall to realistic molecular design, paving the way for more capable LLMs in natural language-driven molecule discovery.

Yanru Wu, Jianning Wang, Weida Wang et al.

Multi-source transfer learning is an effective solution to data scarcity by utilizing multiple source tasks for the learning of the target task. However, access to source data and model details is limited in the era of commercial models, giving rise to the setting of multi-source-free (MSF) transfer learning that aims to leverage source domain knowledge without such access. As a newly defined problem paradigm, MSF transfer learning remains largely underexplored and not clearly formulated. In this work, we adopt an information theoretic perspective on it and propose a framework named H-ensemble, which dynamically learns the optimal linear combination, or ensemble, of source models for the target task, using a generalization of maximal correlation regression. The ensemble weights are optimized by maximizing an information theoretic metric for transferability. Compared to previous works, H-ensemble is characterized by: 1) its adaptability to a novel and realistic MSF setting for few-shot target tasks, 2) theoretical reliability, 3) a lightweight structure easy to interpret and adapt. Our method is empirically validated by ablation studies, along with extensive comparative analysis with other task ensemble and transfer learning methods. We show that the H-ensemble can successfully learn the optimal task ensemble, as well as outperform prior arts.

Zhihao Dou, Qinjian Zhao, Zhongwei Wan et al.

Large language models (LLMs) have demonstrated remarkable reasoning abilities in complex tasks, often relying on Chain-of-Thought (CoT) reasoning. However, due to their autoregressive token-level generation, the reasoning process is largely constrained to local decision-making and lacks global planning. This limitation frequently results in redundant, incoherent, or inaccurate reasoning, which significantly degrades overall performance. Existing approaches, such as tree-based algorithms and reinforcement learning (RL), attempt to address this issue but suffer from high computational costs and often fail to produce optimal reasoning trajectories. To tackle this challenge, we propose Plan-Then-Action Enhanced Reasoning with Group Relative Policy Optimization PTA-GRPO, a two-stage framework designed to improve both high-level planning and fine-grained CoT reasoning. In the first stage, we leverage advanced LLMs to distill CoT into compact high-level guidance, which is then used for supervised fine-tuning (SFT). In the second stage, we introduce a guidance-aware RL method that jointly optimizes the final output and the quality of high-level guidance, thereby enhancing reasoning effectiveness. We conduct extensive experiments on multiple mathematical reasoning benchmarks, including MATH, AIME2024, AIME2025, and AMC, across diverse base models such as Qwen2.5-7B-Instruct, Qwen3-8B, Qwen3-14B, and LLaMA3.2-3B. Experimental results demonstrate that PTA-GRPO consistently achieves stable and significant improvements across different models and tasks, validating its effectiveness and generalization.

Jiatong Li, Weida Wang, Qinggang Zhang et al.

Large language models (LLMs), especially Explicit Long Chain-of-Thought (CoT) reasoning models like DeepSeek-R1 and QWQ, have demonstrated powerful reasoning capabilities, achieving impressive performance in commonsense reasoning and mathematical inference. Despite their effectiveness, Long-CoT reasoning models are often criticized for their limited ability and low efficiency in knowledge-intensive domains such as molecule discovery. Success in this field requires a precise understanding of domain knowledge, including molecular structures and chemical principles, which is challenging due to the inherent complexity of molecular data and the scarcity of high-quality expert annotations. To bridge this gap, we introduce Mol-R1, a novel framework designed to improve explainability and reasoning performance of R1-like Explicit Long-CoT reasoning LLMs in text-based molecule generation. Our approach begins with a high-quality reasoning dataset curated through Prior Regulation via In-context Distillation (PRID), a dedicated distillation strategy to effectively generate paired reasoning traces guided by prior regulations. Building upon this, we introduce MoIA, Molecular Iterative Adaptation, a sophisticated training strategy that iteratively combines Supervised Fine-tuning (SFT) with Reinforced Policy Optimization (RPO), tailored to boost the reasoning performance of R1-like reasoning models for molecule discovery. Finally, we examine the performance of Mol-R1 in the text-based molecule reasoning generation task, showing superior performance against existing baselines.

Hongxiang Zhao, Xili Dai, Jianan Wang et al.

Large image diffusion models have demonstrated zero-shot capability in novel view synthesis (NVS). However, existing diffusion-based NVS methods struggle to generate novel views that are accurately consistent with the corresponding ground truth poses and appearances, even on the training set. This consequently limits the performance of downstream tasks, such as image-to-multiview generation and 3D reconstruction. We realize that such inconsistency is largely due to the fact that it is difficult to enforce accurate pose and appearance alignment directly in the diffusion training, as mostly done by existing methods such as Zero123. To remedy this problem, we propose Ctrl123, a closed-loop transcription-based NVS diffusion method that enforces alignment between the generated view and ground truth in a pose-sensitive feature space. Our extensive experiments demonstrate the effectiveness of Ctrl123 on the tasks of NVS and 3D reconstruction, achieving significant improvements in both multiview-consistency and pose-consistency over existing methods.

Zhihao Dou, Dongfei Cui, Jun Yan et al.

Although Reinforcement Learning (RL) agents are effective in well-defined environments, they often struggle to generalize their learned policies to dynamic settings due to their reliance on trial-and-error interactions. Recent work has explored applying Large Language Models (LLMs) or Vision Language Models (VLMs) to boost the generalization of RL agents through policy optimization guidance or prior knowledge. However, these approaches often lack seamless coordination between the RL agent and the foundation model, leading to unreasonable decision-making in unfamiliar environments and efficiency bottlenecks. Making full use of the inferential capabilities of foundation models and the rapid response capabilities of RL agents and enhancing the interaction between the two to form a dual system is still a lingering scientific question. To address this problem, we draw inspiration from Kahneman's theory of fast thinking (System 1) and slow thinking (System 2), demonstrating that balancing intuition and deep reasoning can achieve nimble decision-making in a complex world. In this study, we propose a Dual-System Adaptive Decision Framework (DSADF), integrating two complementary modules: System 1, comprising an RL agent and a memory space for fast and intuitive decision making, and System 2, driven by a VLM for deep and analytical reasoning. DSADF facilitates efficient and adaptive decision-making by combining the strengths of both systems. The empirical study in the video game environment: Crafter and Housekeep demonstrates the effectiveness of our proposed method, showing significant improvements in decision abilities for both unseen and known tasks.

Dong Han, Zhehong Ai, Pengxiang Cai et al.

Bayesian optimization (BO) is a powerful tool for scientific discovery in chemistry, yet its efficiency is often hampered by the sparse experimental data and vast search space. Here, we introduce ChemBOMAS: a large language model (LLM)-enhanced multi-agent system that accelerates BO through synergistic data- and knowledge-driven strategies. Firstly, the data-driven strategy involves an 8B-scale LLM regressor fine-tuned on a mere 1% labeled samples for pseudo-data generation, robustly initializing the optimization process. Secondly, the knowledge-driven strategy employs a hybrid Retrieval-Augmented Generation approach to guide LLM in dividing the search space while mitigating LLM hallucinations. An Upper Confidence Bound algorithm then identifies high-potential subspaces within this established partition. Across the LLM-refined subspaces and supported by LLM-generated data, BO achieves the improvement of effectiveness and efficiency. Comprehensive evaluations across multiple scientific benchmarks demonstrate that ChemBOMAS set a new state-of-the-art, accelerating optimization efficiency by up to 5-fold compared to baseline methods.

Di Zhang, Weida Wang, Junxian Li et al.

This paper target in addressing the challenges of underthinking and overthinking in long chain-of-thought (CoT) reasoning for Large Reasoning Models (LRMs) by introducing Reasoning Control Fields (RCF)--a novel test-time approach that injects structured control signals to guide reasoning from a tree search perspective. RCF enables models to adjust reasoning effort according to given control conditions when solving complex tasks. Additionally, we present the Control-R-4K dataset, which consists of challenging problems annotated with detailed reasoning processes and corresponding control fields. To further enhance reasoning control, we propose a Conditional Distillation Finetuning (CDF) method, which trains model--particularly Control-R-32B--to effectively adjust reasoning effort during test time. Experimental results on benchmarks such as AIME2024 and MATH500 demonstrate that our approach achieves state-of-the-art performance at the 32B scale while enabling a controllable Long CoT reasoning process (L-CoT). Overall, this work introduces an effective paradigm for controllable test-time scaling reasoning.