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Jan 13

Accurate generation of chemical reaction transition states by conditional flow matching

Transition state (TS) structures define the critical geometries and energy barriers underlying chemical reactivity, yet their fleeting nature renders them experimentally elusive and drives the reliance on costly, high-throughput density functional theory (DFT) calculations. Here, we introduce TS-GEN, a conditional flow-matching generative model that maps samples from a simple Gaussian prior directly to transition-state saddle-point geometries in a single, deterministic pass. By embedding both reactant and product conformations as conditioning information, TS-GEN learns to transport latent noise to true TS structures via an optimal-transport path, effectively replacing the iterative optimization common in nudged-elastic band or string-method algorithms. TS-GEN delivers unprecedented accuracy, achieving a root-mean-square deviation of 0.004 mathring{A} (vs. 0.103 mathring{A} for prior state-of-the-art) and a mean barrier-height error of 1.019 {rm kcal/mol} (vs. 2.864 {rm kcal/mol}), while requiring only 0.06 {rm s} GPU time per inference. Over 87% of generated TSs meet chemical-accuracy criteria (<1.58 {rm kcal/mol} error), substantially outpacing existing methods. TS-GEN also exhibits strong transferability to out-of-distribution reactions from a larger database. By uniting sub-angstrom precision, sub-second speed, and broad applicability, TS-GEN will be highly useful for high-throughput exploration of complex reaction networks, paving the way to the exploration of novel chemical reaction mechanisms.

  • 3 authors
·
Jul 14, 2025

BEVANet: Bilateral Efficient Visual Attention Network for Real-Time Semantic Segmentation

Real-time semantic segmentation presents the dual challenge of designing efficient architectures that capture large receptive fields for semantic understanding while also refining detailed contours. Vision transformers model long-range dependencies effectively but incur high computational cost. To address these challenges, we introduce the Large Kernel Attention (LKA) mechanism. Our proposed Bilateral Efficient Visual Attention Network (BEVANet) expands the receptive field to capture contextual information and extracts visual and structural features using Sparse Decomposed Large Separable Kernel Attentions (SDLSKA). The Comprehensive Kernel Selection (CKS) mechanism dynamically adapts the receptive field to further enhance performance. Furthermore, the Deep Large Kernel Pyramid Pooling Module (DLKPPM) enriches contextual features by synergistically combining dilated convolutions and large kernel attention. The bilateral architecture facilitates frequent branch communication, and the Boundary Guided Adaptive Fusion (BGAF) module enhances boundary delineation by integrating spatial and semantic features under boundary guidance. BEVANet achieves real-time segmentation at 33 FPS, yielding 79.3% mIoU without pretraining and 81.0% mIoU on Cityscapes after ImageNet pretraining, demonstrating state-of-the-art performance. The code and model is available at https://github.com/maomao0819/BEVANet.

  • 5 authors
·
Aug 10, 2025

CVC: A Large-Scale Chinese Value Rule Corpus for Value Alignment of Large Language Models

Ensuring that Large Language Models (LLMs) align with mainstream human values and ethical norms is crucial for the safe and sustainable development of AI. Current value evaluation and alignment are constrained by Western cultural bias and incomplete domestic frameworks reliant on non-native rules; furthermore, the lack of scalable, rule-driven scenario generation methods makes evaluations costly and inadequate across diverse cultural contexts. To address these challenges, we propose a hierarchical value framework grounded in core Chinese values, encompassing three main dimensions, 12 core values, and 50 derived values. Based on this framework, we construct a large-scale Chinese Values Corpus (CVC) containing over 250,000 value rules enhanced and expanded through human annotation. Experimental results show that CVC-guided scenarios outperform direct generation ones in value boundaries and content diversity. In the evaluation across six sensitive themes (e.g., surrogacy, suicide), seven mainstream LLMs preferred CVC-generated options in over 70.5% of cases, while five Chinese human annotators showed an 87.5% alignment with CVC, confirming its universality, cultural relevance, and strong alignment with Chinese values. Additionally, we construct 400,000 rule-based moral dilemma scenarios that objectively capture nuanced distinctions in conflicting value prioritization across 17 LLMs. Our work establishes a culturally-adaptive benchmarking framework for comprehensive value evaluation and alignment, representing Chinese characteristics. All data are available at https://huggingface.co/datasets/Beijing-AISI/CVC, and the code is available at https://github.com/Beijing-AISI/CVC.

  • 9 authors
·
Jun 2, 2025

CoEvo: Continual Evolution of Symbolic Solutions Using Large Language Models

Large Language Models (LLMs) have emerged as transformative tools in artificial intelligence, capable of processing and understanding extensive human knowledge to enhance problem-solving across various domains. This paper explores the potential of LLMs to drive the discovery of symbolic solutions within scientific and engineering disciplines, where such solutions are crucial for advancing theoretical and practical applications. We propose a novel framework that utilizes LLMs in an evolutionary search methodology, augmented by a dynamic knowledge library that integrates and refines insights in an open-ended manner. This approach aims to tackle the dual challenges of efficiently navigating complex symbolic representation spaces and leveraging both existing and newly generated knowledge to foster open-ended innovation. By enabling LLMs to interact with and expand upon a knowledge library, we facilitate the continuous generation of novel solutions in diverse forms such as language, code, and mathematical expressions. Our experimental results demonstrate that this method not only enhances the efficiency of searching for symbolic solutions but also supports the ongoing discovery process, akin to human scientific endeavors. This study represents a first effort in conceptualizing the search for symbolic solutions as a lifelong, iterative process, marking a significant step towards harnessing AI in the perpetual pursuit of scientific and engineering breakthroughs. We have open-sourced our code and data, please visit https://github.com/pgg3/CoEvo for more information.

  • 3 authors
·
Dec 25, 2024

Evolving from Single-modal to Multi-modal Facial Deepfake Detection: Progress and Challenges

As synthetic media, including video, audio, and text, become increasingly indistinguishable from real content, the risks of misinformation, identity fraud, and social manipulation escalate. This survey traces the evolution of deepfake detection from early single-modal methods to sophisticated multi-modal approaches that integrate audio-visual and text-visual cues. We present a structured taxonomy of detection techniques and analyze the transition from GAN-based to diffusion model-driven deepfakes, which introduce new challenges due to their heightened realism and robustness against detection. Unlike prior surveys that primarily focus on single-modal detection or earlier deepfake techniques, this work provides the most comprehensive study to date, encompassing the latest advancements in multi-modal deepfake detection, generalization challenges, proactive defense mechanisms, and emerging datasets specifically designed to support new interpretability and reasoning tasks. We further explore the role of Vision-Language Models (VLMs) and Multimodal Large Language Models (MLLMs) in strengthening detection robustness against increasingly sophisticated deepfake attacks. By systematically categorizing existing methods and identifying emerging research directions, this survey serves as a foundation for future advancements in combating AI-generated facial forgeries. A curated list of all related papers can be found at https://github.com/qiqitao77/Comprehensive-Advances-in-Deepfake-Detection-Spanning-Diverse-Modalities{https://github.com/qiqitao77/Awesome-Comprehensive-Deepfake-Detection}.

  • 3 authors
·
Jun 11, 2024

Merge, Then Compress: Demystify Efficient SMoE with Hints from Its Routing Policy

Sparsely activated Mixture-of-Experts (SMoE) has shown promise to scale up the learning capacity of neural networks, however, they have issues like (a) High Memory Usage, due to duplication of the network layers into multiple copies as experts; and (b) Redundancy in Experts, as common learning-based routing policies suffer from representational collapse. Therefore, vanilla SMoE models are memory inefficient and non-scalable, especially for resource-constrained downstream scenarios. In this paper, we ask: Can we craft a compact SMoE model by consolidating expert information? What is the best recipe to merge multiple experts into fewer but more knowledgeable experts? Our pilot investigation reveals that conventional model merging methods fail to be effective in such expert merging for SMoE. The potential reasons are: (1) redundant information overshadows critical experts; (2) appropriate neuron permutation for each expert is missing to bring all of them in alignment. To address this, we propose M-SMoE, which leverages routing statistics to guide expert merging. Specifically, it starts with neuron permutation alignment for experts; then, dominant experts and their "group members" are formed; lastly, every expert group is merged into a single expert by utilizing each expert's activation frequency as their weight for merging, thus diminishing the impact of insignificant experts. Moreover, we observed that our proposed merging promotes a low dimensionality in the merged expert's weight space, naturally paving the way for additional compression. Hence, our final method, MC-SMoE (i.e., Merge, then Compress SMoE), further decomposes the merged experts into low-rank and structural sparse alternatives. Extensive experiments across 8 benchmarks validate the effectiveness of MC-SMoE. For instance, our MC-SMoE achieves up to 80% memory and a 20% FLOPs reduction, with virtually no loss in performance.

  • 7 authors
·
Oct 2, 2023

Cross from Left to Right Brain: Adaptive Text Dreamer for Vision-and-Language Navigation

Vision-and-Language Navigation (VLN) requires the agent to navigate by following natural instructions under partial observability, making it difficult to align perception with language. Recent methods mitigate this by imagining future scenes, yet they rely on vision-based synthesis, leading to high computational cost and redundant details. To this end, we propose to adaptively imagine key environmental semantics via language form, enabling a more reliable and efficient strategy. Specifically, we introduce a novel Adaptive Text Dreamer (ATD), a dual-branch self-guided imagination policy built upon a large language model (LLM). ATD is designed with a human-like left-right brain architecture, where the left brain focuses on logical integration, and the right brain is responsible for imaginative prediction of future scenes. To achieve this, we fine-tune only the Q-former within both brains to efficiently activate domain-specific knowledge in the LLM, enabling dynamic updates of logical reasoning and imagination during navigation. Furthermore, we introduce a cross-interaction mechanism to regularize the imagined outputs and inject them into a navigation expert module, allowing ATD to jointly exploit both the reasoning capacity of the LLM and the expertise of the navigation model. We conduct extensive experiments on the R2R benchmark, where ATD achieves state-of-the-art performance with fewer parameters. The code is https://github.com/zhangpingrui/Adaptive-Text-Dreamer{here}.

  • 10 authors
·
May 27, 2025

HDLxGraph: Bridging Large Language Models and HDL Repositories via HDL Graph Databases

Large Language Models (LLMs) have demonstrated their potential in hardware design tasks, such as Hardware Description Language (HDL) generation and debugging. Yet, their performance in real-world, repository-level HDL projects with thousands or even tens of thousands of code lines is hindered. To this end, we propose HDLxGraph, a novel framework that integrates Graph Retrieval Augmented Generation (Graph RAG) with LLMs, introducing HDL-specific graph representations by incorporating Abstract Syntax Trees (ASTs) and Data Flow Graphs (DFGs) to capture both code graph view and hardware graph view. HDLxGraph utilizes a dual-retrieval mechanism that not only mitigates the limited recall issues inherent in similarity-based semantic retrieval by incorporating structural information, but also enhances its extensibility to various real-world tasks by a task-specific retrieval finetuning. Additionally, to address the lack of comprehensive HDL search benchmarks, we introduce HDLSearch, a multi-granularity evaluation dataset derived from real-world repository-level projects. Experimental results demonstrate that HDLxGraph significantly improves average search accuracy, debugging efficiency and completion quality by 12.04%, 12.22% and 5.04% compared to similarity-based RAG, respectively. The code of HDLxGraph and collected HDLSearch benchmark are available at https://github.com/Nick-Zheng-Q/HDLxGraph.

  • 8 authors
·
May 21, 2025

MoMa-Kitchen: A 100K+ Benchmark for Affordance-Grounded Last-Mile Navigation in Mobile Manipulation

In mobile manipulation, navigation and manipulation are often treated as separate problems, resulting in a significant gap between merely approaching an object and engaging with it effectively. Many navigation approaches primarily define success by proximity to the target, often overlooking the necessity for optimal positioning that facilitates subsequent manipulation. To address this, we introduce MoMa-Kitchen, a benchmark dataset comprising over 100k samples that provide training data for models to learn optimal final navigation positions for seamless transition to manipulation. Our dataset includes affordance-grounded floor labels collected from diverse kitchen environments, in which robotic mobile manipulators of different models attempt to grasp target objects amidst clutter. Using a fully automated pipeline, we simulate diverse real-world scenarios and generate affordance labels for optimal manipulation positions. Visual data are collected from RGB-D inputs captured by a first-person view camera mounted on the robotic arm, ensuring consistency in viewpoint during data collection. We also develop a lightweight baseline model, NavAff, for navigation affordance grounding that demonstrates promising performance on the MoMa-Kitchen benchmark. Our approach enables models to learn affordance-based final positioning that accommodates different arm types and platform heights, thereby paving the way for more robust and generalizable integration of navigation and manipulation in embodied AI. Project page: https://momakitchen.github.io/{https://momakitchen.github.io/}.

  • 9 authors
·
Mar 14, 2025

Does VLM Classification Benefit from LLM Description Semantics?

Accurately describing images via text is a foundation of explainable AI. Vision-Language Models (VLMs) like CLIP have recently addressed this by aligning images and texts in a shared embedding space, expressing semantic similarities between vision and language embeddings. VLM classification can be improved with descriptions generated by Large Language Models (LLMs). However, it is difficult to determine the contribution of actual description semantics, as the performance gain may also stem from a semantic-agnostic ensembling effect. Considering this, we ask how to distinguish the actual discriminative power of descriptions from performance boosts that potentially rely on an ensembling effect. To study this, we propose an alternative evaluation scenario that shows a characteristic behavior if the used descriptions have discriminative power. Furthermore, we propose a training-free method to select discriminative descriptions that work independently of classname ensembling effects. The training-free method works in the following way: A test image has a local CLIP label neighborhood, i.e., its top-k label predictions. Then, w.r.t. to a small selection set, we extract descriptions that distinguish each class well in the local neighborhood. Using the selected descriptions, we demonstrate improved classification accuracy across seven datasets and provide in-depth analysis and insights into the explainability of description-based image classification by VLMs.

  • 5 authors
·
Dec 16, 2024

Glider: Global and Local Instruction-Driven Expert Router

The availability of performant pre-trained models has led to a proliferation of fine-tuned expert models that are specialized to particular domains. This has enabled the creation of powerful and adaptive routing-based "Model MoErging" methods with the goal of using expert modules to create an aggregate system with improved performance or generalization. However, existing MoErging methods often prioritize generalization to unseen tasks at the expense of performance on held-in tasks, which limits its practical applicability in real-world deployment scenarios. We observe that current token-level routing mechanisms neglect the global semantic context of the input task. This token-wise independence hinders effective expert selection for held-in tasks, as routing decisions fail to incorporate the semantic properties of the task. To address this, we propose, Global and Local Instruction Driven Expert Router (GLIDER) that integrates a multi-scale routing mechanism, encompassing a semantic global router and a learned local router. The global router leverages LLM's advanced reasoning capabilities for semantic-related contexts to enhance expert selection. Given the input query and LLM, the router generates semantic task instructions that guide the retrieval of the most relevant experts across all layers. This global guidance is complemented by a local router that facilitates token-level routing decisions within each module, enabling finer control and enhanced performance on unseen tasks. Our experiments using T5-based models for T0 and FLAN tasks demonstrate that GLIDER achieves substantially improved held-in performance while maintaining strong generalization on held-out tasks. We also perform ablations experiments to dive deeper into the components of GLIDER. Our experiments highlight the importance of our multi-scale routing that leverages LLM-driven semantic reasoning for MoErging methods.

  • 7 authors
·
Oct 9, 2024

When Video Coding Meets Multimodal Large Language Models: A Unified Paradigm for Video Coding

Existing codecs are designed to eliminate intrinsic redundancies to create a compact representation for compression. However, strong external priors from Multimodal Large Language Models (MLLMs) have not been explicitly explored in video compression. Herein, we introduce a unified paradigm for Cross-Modality Video Coding (CMVC), which is a pioneering approach to explore multimodality representation and video generative models in video coding. Specifically, on the encoder side, we disentangle a video into spatial content and motion components, which are subsequently transformed into distinct modalities to achieve very compact representation by leveraging MLLMs. During decoding, previously encoded components and video generation models are leveraged to create multiple encoding-decoding modes that optimize video reconstruction quality for specific decoding requirements, including Text-Text-to-Video (TT2V) mode to ensure high-quality semantic information and Image-Text-to-Video (IT2V) mode to achieve superb perceptual consistency. In addition, we propose an efficient frame interpolation model for IT2V mode via Low-Rank Adaption (LoRA) tuning to guarantee perceptual quality, which allows the generated motion cues to behave smoothly. Experiments on benchmarks indicate that TT2V achieves effective semantic reconstruction, while IT2V exhibits competitive perceptual consistency. These results highlight potential directions for future research in video coding.

  • 6 authors
·
Aug 15, 2024

QuantMoE-Bench: Examining Post-Training Quantization for Mixture-of-Experts

Mixture-of-Experts (MoE) is a promising way to scale up the learning capacity of large language models. It increases the number of parameters while keeping FLOPs nearly constant during inference through sparse activation. Yet, it still suffers from significant memory overheads due to the vast parameter size, necessitating model compression techniques. Post-training quantization offers a powerful approach for model compression. Existing methods adopt a fixed quantization precision for the entire MoE model. This rigid setup can lead to suboptimal performance, without considering the inherent sparse structure. For example, MoE's sparse routing mechanism leads to different activation patterns, where shared experts are accessed by all tokens while token-conditioned experts are selectively activated. This activation disparity suggests different quantization requirements, with consistently activated shared experts potentially needing higher precision to maintain model quality. In this paper, we study a fine-grained precision setup for MoE quantization. We explore MoE structure-aware quantization heuristics, ranging from coarse (e.g., MoE layers) to fine granularity (e.g., linear layers). Our investigations reveal critical principles, where different MoE structures require varying numbers of bits for effective quantization. Conclusions are supported by extensive benchmarking across two representative MoE models and six tasks including commonsense reasoning and natural language understanding. We further show that an MoE quantized in a fined-grained mixed precision achieved state-of-the-art 65.35% performance on average compared to the baseline 64.30% (i.e., GPTQ). Moreover, based on the findings, we introduce novel data-driven techniques for optimizing bit allocation in MoE quantization, including the outlier-aware linear layer scorer and MoE block importance predictor.

  • 5 authors
·
Jun 12, 2024

Learning Neural Constitutive Laws From Motion Observations for Generalizable PDE Dynamics

We propose a hybrid neural network (NN) and PDE approach for learning generalizable PDE dynamics from motion observations. Many NN approaches learn an end-to-end model that implicitly models both the governing PDE and constitutive models (or material models). Without explicit PDE knowledge, these approaches cannot guarantee physical correctness and have limited generalizability. We argue that the governing PDEs are often well-known and should be explicitly enforced rather than learned. Instead, constitutive models are particularly suitable for learning due to their data-fitting nature. To this end, we introduce a new framework termed "Neural Constitutive Laws" (NCLaw), which utilizes a network architecture that strictly guarantees standard constitutive priors, including rotation equivariance and undeformed state equilibrium. We embed this network inside a differentiable simulation and train the model by minimizing a loss function based on the difference between the simulation and the motion observation. We validate NCLaw on various large-deformation dynamical systems, ranging from solids to fluids. After training on a single motion trajectory, our method generalizes to new geometries, initial/boundary conditions, temporal ranges, and even multi-physics systems. On these extremely out-of-distribution generalization tasks, NCLaw is orders-of-magnitude more accurate than previous NN approaches. Real-world experiments demonstrate our method's ability to learn constitutive laws from videos.

  • 7 authors
·
Apr 27, 2023

Spatial-Aware Token for Weakly Supervised Object Localization

Weakly supervised object localization (WSOL) is a challenging task aiming to localize objects with only image-level supervision. Recent works apply visual transformer to WSOL and achieve significant success by exploiting the long-range feature dependency in self-attention mechanism. However, existing transformer-based methods synthesize the classification feature maps as the localization map, which leads to optimization conflicts between classification and localization tasks. To address this problem, we propose to learn a task-specific spatial-aware token (SAT) to condition localization in a weakly supervised manner. Specifically, a spatial token is first introduced in the input space to aggregate representations for localization task. Then a spatial aware attention module is constructed, which allows spatial token to generate foreground probabilities of different patches by querying and to extract localization knowledge from the classification task. Besides, for the problem of sparse and unbalanced pixel-level supervision obtained from the image-level label, two spatial constraints, including batch area loss and normalization loss, are designed to compensate and enhance this supervision. Experiments show that the proposed SAT achieves state-of-the-art performance on both CUB-200 and ImageNet, with 98.45% and 73.13% GT-known Loc, respectively. Even under the extreme setting of using only 1 image per class from ImageNet for training, SAT already exceeds the SOTA method by 2.1% GT-known Loc. Code and models are available at https://github.com/wpy1999/SAT.

  • 5 authors
·
Mar 18, 2023

PaCo-RL: Advancing Reinforcement Learning for Consistent Image Generation with Pairwise Reward Modeling

Consistent image generation requires faithfully preserving identities, styles, and logical coherence across multiple images, which is essential for applications such as storytelling and character design. Supervised training approaches struggle with this task due to the lack of large-scale datasets capturing visual consistency and the complexity of modeling human perceptual preferences. In this paper, we argue that reinforcement learning (RL) offers a promising alternative by enabling models to learn complex and subjective visual criteria in a data-free manner. To achieve this, we introduce PaCo-RL, a comprehensive framework that combines a specialized consistency reward model with an efficient RL algorithm. The first component, PaCo-Reward, is a pairwise consistency evaluator trained on a large-scale dataset constructed via automated sub-figure pairing. It evaluates consistency through a generative, autoregressive scoring mechanism enhanced by task-aware instructions and CoT reasons. The second component, PaCo-GRPO, leverages a novel resolution-decoupled optimization strategy to substantially reduce RL cost, alongside a log-tamed multi-reward aggregation mechanism that ensures balanced and stable reward optimization. Extensive experiments across the two representative subtasks show that PaCo-Reward significantly improves alignment with human perceptions of visual consistency, and PaCo-GRPO achieves state-of-the-art consistency performance with improved training efficiency and stability. Together, these results highlight the promise of PaCo-RL as a practical and scalable solution for consistent image generation. The project page is available at https://x-gengroup.github.io/HomePage_PaCo-RL/.

X-GenGroup X-Gen Group
·
Dec 2, 2025 2

KITTEN: A Knowledge-Intensive Evaluation of Image Generation on Visual Entities

Recent advancements in text-to-image generation have significantly enhanced the quality of synthesized images. Despite this progress, evaluations predominantly focus on aesthetic appeal or alignment with text prompts. Consequently, there is limited understanding of whether these models can accurately represent a wide variety of realistic visual entities - a task requiring real-world knowledge. To address this gap, we propose a benchmark focused on evaluating Knowledge-InTensive image generaTion on real-world ENtities (i.e., KITTEN). Using KITTEN, we conduct a systematic study on the fidelity of entities in text-to-image generation models, focusing on their ability to generate a wide range of real-world visual entities, such as landmark buildings, aircraft, plants, and animals. We evaluate the latest text-to-image models and retrieval-augmented customization models using both automatic metrics and carefully-designed human evaluations, with an emphasis on the fidelity of entities in the generated images. Our findings reveal that even the most advanced text-to-image models often fail to generate entities with accurate visual details. Although retrieval-augmented models can enhance the fidelity of entity by incorporating reference images during testing, they often over-rely on these references and struggle to produce novel configurations of the entity as requested in creative text prompts.

  • 11 authors
·
Oct 15, 2024

PraNet: Parallel Reverse Attention Network for Polyp Segmentation

Colonoscopy is an effective technique for detecting colorectal polyps, which are highly related to colorectal cancer. In clinical practice, segmenting polyps from colonoscopy images is of great importance since it provides valuable information for diagnosis and surgery. However, accurate polyp segmentation is a challenging task, for two major reasons: (i) the same type of polyps has a diversity of size, color and texture; and (ii) the boundary between a polyp and its surrounding mucosa is not sharp. To address these challenges, we propose a parallel reverse attention network (PraNet) for accurate polyp segmentation in colonoscopy images. Specifically, we first aggregate the features in high-level layers using a parallel partial decoder (PPD). Based on the combined feature, we then generate a global map as the initial guidance area for the following components. In addition, we mine the boundary cues using a reverse attention (RA) module, which is able to establish the relationship between areas and boundary cues. Thanks to the recurrent cooperation mechanism between areas and boundaries, our PraNet is capable of calibrating any misaligned predictions, improving the segmentation accuracy. Quantitative and qualitative evaluations on five challenging datasets across six metrics show that our PraNet improves the segmentation accuracy significantly, and presents a number of advantages in terms of generalizability, and real-time segmentation efficiency.

  • 7 authors
·
Jun 13, 2020