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Applications · Robotics

Yuanfei Wang, Xiaojie Zhang, Ruihai Wu, Yu Li, Yan Shen, Mingdong Wu, Zhaofeng He, Yizhou Wang, Hao Dong

Articulated object manipulation is a critical capability for robots to perform various tasks in real-world scenarios.Composed of multiple parts connected by joints, articulated objects are endowed with diverse functional mechanisms through complex relative motions. For example, a safe consists of a door, a handle, and a lock, where the door can only be opened when the latch is unlocked. The internal structure, such as the state of a lock or joint angle constraints, cannot be directly observed from visual observation. Consequently, successful manipulation of these objects requires adaptive adjustment based on trial and error rather than a one-time visual inference. However, previous datasets and simulation environments for articulated objects have primarily focused on simple manipulation mechanisms where the complete manipulation process can be inferred from the object's appearance. To enhance the diversity and complexity of adaptive manipulation mechanisms, we build a novel articulated object manipulation environment and equip it with 9 categories of objects. Based on the environment and objects, we further propose an adaptive demonstration collection and 3D visual diffusion-based imitation learning pipeline that learns the adaptive manipulation policy. The effectiveness of our designs and proposed method is validated through both simulation and real-world experiments.

Deep Learning · Generative Models and Autoencoders

Mufei Li, Viraj Shitole, Eli Chien, Changhai Man, Zhaodong Wang, Srinivas, Ying Zhang, Tushar Krishna, Pan Li

Directed acyclic graphs (DAGs) serve as crucial data representations in domains such as hardware synthesis and compiler/program optimization for computing systems. DAG generative models facilitate the creation of synthetic DAGs, which can be used for benchmarking computing systems while preserving intellectual property. However, generating realistic DAGs is challenging due to their inherent directional and logical dependencies. This paper introduces LayerDAG, an autoregressive diffusion model, to address these challenges. LayerDAG decouples the strong node dependencies into manageable units that can be processed sequentially. By interpreting the partial order of nodes as a sequence of bipartite graphs, LayerDAG leverages autoregressive generation to model directional dependencies and employs diffusion models to capture logical dependencies within each bipartite graph. Comparative analyses demonstrate that LayerDAG outperforms existing DAG generative models in both expressiveness and generalization, particularly for generating large-scale DAGs with up to 400 nodes—a critical scenario for system benchmarking. Extensive experiments on both synthetic and real-world flow graphs from various computing platforms show that LayerDAG generates valid DAGs with superior statistical properties and benchmarking performance. The synthetic DAGs generated by LayerDAG enhance the training of ML-based surrogate models, resulting in improved accuracy in predicting performance metrics of real-world DAGs across diverse computing platforms.

Social Aspects · Fairness, Equity, Justice and Safety

Guobin Shen, Dongcheng Zhao, Yiting Dong, Xiang He, Yi Zeng

As large language models (LLMs) become integral to various applications, ensuring both their safety and utility is paramount. Jailbreak attacks, which manipulate LLMs into generating harmful content, pose significant challenges to this balance. Existing defenses, such as prompt engineering and safety fine-tuning, often introduce computational overhead, increase inference latency, and lack runtime flexibility. Moreover, overly restrictive safety measures can degrade model utility by causing refusals of benign queries. In this paper, we introduce *Jailbreak Antidote*, a method that enables real-time adjustment of LLM safety preferences by manipulating a sparse subset of the model's internal states during inference. By shifting the model's hidden representations along a safety direction with varying strengths, we achieve flexible control over the safety-utility balance without additional token overhead or inference delays. Our analysis reveals that safety-related information in LLMs is sparsely distributed; adjusting approximately *5\%* of the internal state is as effective as modifying the entire state. Extensive experiments on nine LLMs (ranging from 2 billion to 72 billion parameters), evaluated against ten jailbreak attack methods and compared with six defense strategies, validate the effectiveness and efficiency of our approach. By directly manipulating internal states during reasoning, *Jailbreak Antidote* offers a lightweight, scalable solution that enhances LLM safety while preserving utility, opening new possibilities for real-time safety mechanisms in widely-deployed AI systems.

Applications · Chemistry and Drug Discovery

Liang Wang, Shaozhen Liu, Yu Rong, Deli Zhao, Qiang Liu, shu wu, Liang Wang

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation results in a significant oversight of quantum mechanical effects, such as quantized (discrete) energy level structures, which offer a more accurate estimation of molecular energy and can be experimentally measured through energy spectra. In this paper, we propose to utilize the energy spectra to enhance the pre-training of 3D molecular representations (MolSpectra), thereby infusing the knowledge of quantum mechanics into the molecular representations. Specifically, we propose SpecFormer, a multi-spectrum encoder for encoding molecular spectra via masked patch reconstruction. By further aligning outputs from the 3D encoder and spectrum encoder using a contrastive objective, we enhance the 3D encoder's understanding of molecules. Evaluations on public benchmarks reveal that our pre-trained representations surpass existing methods in predicting molecular properties and modeling dynamics.

Social Aspects · Trustworthy Machine Learning

Chongyang Gao, Lixu Wang, Kaize Ding, Chenkai Weng, Xiao Wang, Qi Zhu

While large language models have demonstrated impressive performance across various domains and tasks, their security issues have become increasingly severe. Machine unlearning has emerged as a representative approach for model safety and security by removing the influence of undesired data on the target model. However, these methods do not sufficiently consider that unlearning requests in real-world scenarios are continuously emerging, especially in the context of LLMs, which may lead to accumulated model utility loss that eventually becomes unacceptable.Moreover, existing LLM unlearning methods often ignore previous data access limitations due to privacy concerns and copyright protection. Without previous data, the utility preservation during unlearning is much harder. To overcome these challenges, we propose the \OOO{} framework that includes an \underline{\textit{O}}rthogonal low-rank adapter (LoRA) for continually unlearning requested data and an \underline{\textit{O}}ut-\underline{\textit{O}}f-Distribution (OOD) detector to measure the similarity between input and unlearning data. The orthogonal LoRA achieves parameter disentanglement among continual unlearning requests. The OOD detector is trained with a novel contrastive entropy loss and utilizes a glocal-aware scoring mechanism. During inference, our \OOO{} framework can decide whether and to what extent to load the unlearning LoRA based on the OOD detector's predicted similarity between the input and the unlearned knowledge. Notably, \OOO{}'s effectiveness does not rely on any retained data. We conducted extensive experiments on \OOO{} and state-of-the-art LLM unlearning methods across three tasks and seven datasets. The results indicate that \OOO{} consistently achieves the best unlearning effectiveness and utility preservation, especially when facing continuous unlearning requests. The source codes can be found at \url{https://github.com/GCYZSL/O3-LLM-UNLEARNING}.

Deep Learning · Graph Neural Networks

Jianan Zhao, Zhaocheng Zhu, Mikhail Galkin, Hesham Mostafa, Michael Bronstein, Jian Tang

One fundamental challenge in graph machine learning is generalizing to new graphs. Many existing methods following the inductive setup can generalize to test graphs with new structures, but assuming the feature and label spaces remain the same as the training ones. This paper introduces a fully-inductive setup, where models should perform inference on arbitrary test graphs with new structures, feature and label spaces. We propose GraphAny as the first attempt at this challenging setup. GraphAny models inference on a new graph as an analytical solution to a LinearGNN, which can be naturally applied to graphs with any feature and label spaces. To further build a stronger model with learning capacity, we fuse multiple LinearGNN predictions with learned inductive attention scores. Specifically, the attention module is carefully parameterized as a function of the entropy-normalized distance features between pairs of LinearGNN predictions to ensure generalization to new graphs. Empirically, GraphAny trained on a single Wisconsin dataset with only 120 labeled nodes can generalize to 30 new graphs with an average accuracy of 67.26%, surpassing not only all inductive baselines, but also strong transductive methods trained separately on each of the 30 test graphs.

Deep Learning · Generative Models and Autoencoders

Junyao Gao, Yanan Sun, Fei Shen, Xin Jiang, Zhening Xing, Kai Chen, Cai Zhao

In this paper, we present ***FaceShot***, a novel training-free portrait animation framework designed to bring any character into life from any driven video without fine-tuning or retraining.We achieve this by offering precise and robust reposed landmark sequences from an appearance-guided landmark matching module and a coordinate-based landmark retargeting module.Together, these components harness the robust semantic correspondences of latent diffusion models to produce facial motion sequence across a wide range of character types.After that, we input the landmark sequences into a pre-trained landmark-driven animation model to generate animated video.With this powerful generalization capability, FaceShot can significantly extend the application of portrait animation by breaking the limitation of realistic portrait landmark detection for any stylized character and driven video.Also, FaceShot is compatible with any landmark-driven animation model, significantly improving overall performance.Extensive experiments on our newly constructed character benchmark CharacBench confirm that FaceShot consistently surpasses state-of-the-art (SOTA) approaches across any character domain.More results are available at our project website https://faceshot2024.github.io/faceshot/.

Deep Learning · Generative Models and Autoencoders

Shengyuan Zhang, Ling Yang, Zejian Li, An Zhao, Chenye Meng, Changyuan Yang, Guang Yang, Zhiyuan Yang, Lingyun Sun

Accelerating the sampling speed of diffusion models remains a significant challenge. Recent score distillation methods distill a heavy teacher model into a student generator to achieve one-step generation, which is optimized by calculating the difference between two score functions on the samples generated by the student model.However, there is a score mismatch issue in the early stage of the score distillation process, since existing methods mainly focus on using the endpoint of pre-trained diffusion models as teacher models, overlooking the importance of the convergence trajectory between the student generator and the teacher model.To address this issue, we extend the score distillation process by introducing the entire convergence trajectory of the teacher model and propose $\textbf{Dis}$tribution $\textbf{Back}$tracking Distillation ($\textbf{DisBack}$). DisBask is composed of two stages: $\textit{Degradation Recording}$ and $\textit{Distribution Backtracking}$. $\textit{Degradation Recording}$ is designed to obtain the convergence trajectory by recording the degradation path from the pre-trained teacher model to the untrained student generator.The degradation path implicitly represents the intermediate distributions between the teacher and the student, and its reverse can be viewed as the convergence trajectory from the student generator to the teacher model.Then $\textit{Distribution Backtracking}$ trains the student generator to backtrack the intermediate distributions along the path to approximate the convergence trajectory of the teacher model.Extensive experiments show that DisBack achieves faster and better convergence than the existing distillation method and achieves comparable or better generation performance, with an FID score of 1.38 on the ImageNet 64$\times$64 dataset.DisBack is easy to implement and can be generalized to existing distillation methods to boost performance.

Theory · Learning Theory

Roman Worschech, Bernd Rosenow

Neural scaling laws describe how the performance of deep neural networks scales with key factors such as training data size, model complexity, and training time, often following power-law behaviors over multiple orders of magnitude. Despite their empirical observation, the theoretical understanding of these scaling laws remains limited. In this work, we employ techniques from statistical mechanics to analyze one-pass stochastic gradient descent within a student-teacher framework, where both the student and teacher are two-layer neural networks. Our study primarily focuses on the generalization error and its behavior in response to data covariance matrices that exhibit power-law spectra.For linear activation functions, we derive analytical expressions for the generalization error, exploring different learning regimes and identifying conditions under which power-law scaling emerges. Additionally, we extend our analysis to non-linear activation functions in the feature learning regime, investigating how power-law spectra in the data covariance matrix impact learning dynamics. Importantly, we find that the length of the symmetric plateau depends on the number of distinct eigenvalues of the data covariance matrix and the number of hidden units, demonstrating how these plateaus behave under various configurations. In addition, our results reveal a transition from exponential to power-law convergence in the specialized phase when the data covariance matrix possesses a power-law spectrum. This work contributes to the theoretical understanding of neural scaling laws and provides insights into optimizing learning performance in practical scenarios involving complex data structures.

Deep Learning · Large Language Models

Yantao Liu, Zijun Yao, Rui Min, Yixin Cao, Lei Hou, Juanzi Li

Reward models are critical in techniques like Reinforcement Learning from Human Feedback (RLHF) and Inference Scaling Laws, where they guide language model alignment and select optimal responses. Despite their importance, existing reward model benchmarks often evaluate models by asking them to distinguish between responses generated by models of varying power. However, this approach fails to assess reward models on subtle but critical content changes and variations in style, resulting in a low correlation with policy model performance.To this end, we introduce RM-Bench, a novel benchmark designed to evaluate reward models based on their sensitivity to subtle content differences and resistance to style biases. Extensive experiments demonstrate that RM-Bench strongly correlates with policy model performance, making it a reliable reference for selecting reward models to align language models effectively.We evaluate nearly 40 reward models on RM-Bench. Our results reveal that even state-of-the-art models achieve an average performance of only 46.6%, which falls short of random-level accuracy (50%) when faced with style bias interference.These findings highlight the significant room for improvement in current reward models.

Applications · Computer Vision

Zewei Zhang, Huan Liu, Jun Chen, Xiangyu Xu

In this paper, we introduce GoodDrag, a novel approach to improve the stability and image quality of drag editing. Unlike existing methods that struggle with accumulated perturbations and often result in distortions, GoodDrag introduces an AlDD framework that alternates between drag and denoising operations within the diffusion process, effectively improving the fidelity of the result. We also propose an information-preserving motion supervision operation that maintains the original features of the starting point for precise manipulation and artifact reduction. In addition, we contribute to the benchmarking of drag editing by introducing a new dataset, Drag100, and developing dedicated quality assessment metrics, Dragging Accuracy Index and Gemini Score, utilizing Large Multimodal Models. Extensive experiments demonstrate that the proposed GoodDrag compares favorably against the state-of-the-art approaches both qualitatively and quantitatively. The source code and data are available at https://gooddrag.github.io.

Deep Learning · Generative Models and Autoencoders

Christopher Fifty, Ronald Junkins, Dennis Duan, Aniketh Iyengar, Jerry Liu, Ehsan Amid, Sebastian Thrun, Christopher Re

Vector Quantized Variational AutoEncoders (VQ-VAEs) are designed to compress a continuous input to a discrete latent space and reconstruct it with minimal distortion. They operate by maintaining a set of vectors---often referred to as the codebook---and quantizing each encoder output to the nearest vector in the codebook. However, as vector quantization is non-differentiable, the gradient to the encoder flows _around_ the vector quantization layer rather than _through_ it in a straight-through approximation.This approximation may be undesirable as all information from the vector quantization operation is lost. In this work, we propose a way to propagate gradients through the vector quantization layer of VQ-VAEs. We smoothly transform each encoder output into its corresponding codebook vector via a rotation and rescaling linear transformation that is treated as a constant during backpropagation. As a result, the relative magnitude and angle between encoder output and codebook vector becomes encoded into the gradient as it propagates through the vector quantization layer and back to the encoder.Across 11 different VQ-VAE training paradigms, we find this restructuring improves reconstruction metrics, codebook utilization, and quantization error.

Yantao Liu, Zijun Yao, Rui Min, Yixin Cao, Lei Hou, Juanzi Li

Reward models are critical in techniques like Reinforcement Learning from Human Feedback (RLHF) and Inference Scaling Laws, where they guide language model alignment and select optimal responses. Despite their importance, existing reward model benchmarks often evaluate models by asking them to distinguish between responses generated by models of varying power. However, this approach fails to assess reward models on subtle but critical content changes and variations in style, resulting in a low correlation with policy model performance.To this end, we introduce RM-Bench, a novel benchmark designed to evaluate reward models based on their sensitivity to subtle content differences and resistance to style biases. Extensive experiments demonstrate that RM-Bench strongly correlates with policy model performance, making it a reliable reference for selecting reward models to align language models effectively.We evaluate nearly 40 reward models on RM-Bench. Our results reveal that even state-of-the-art models achieve an average performance of only 46.6%, which falls short of random-level accuracy (50%) when faced with style bias interference.These findings highlight the significant room for improvement in current reward models.

Applications · Neuroscience, Cognitive Science

Isaac Lin, Tianye Wang, Shang Gao, Tang Shiming, Tai Lee

Convolutional neural networks (CNNs) have been shown to be state-of-the-art models for visual cortical neurons. Cortical neurons in the primary visual cortex are sensitive to contextual information mediated by extensive horizontal and feedback connections. Standard CNNs integrate global contextual information to model contextual modulation via two mechanisms: successive convolutions and a fully connected readout layer. In this paper, we find that self-attention (SA), an implementation of non-local network mechanisms, can improve neural response predictions over parameter-matched CNNs in two key metrics: tuning curve correlation and peak tuning. We introduce peak tuning as a metric to evaluate a model's ability to capture a neuron's top feature preference. We factorize networks to assess each context mechanism, revealing that information in the local receptive field is most important for modeling overall tuning, but surround information is critically necessary for characterizing the tuning peak. We find that self-attention can replace posterior spatial-integration convolutions when learned incrementally, and is further enhanced in the presence of a fully connected readout layer, suggesting that the two context mechanisms are complementary. Finally, we find that decomposing receptive field learning and contextual modulation learning in an incremental manner may be an effective and robust mechanism for learning surround-center interactions.

Applications · Computer Vision

Yichen Xie, Chenfeng Xu, Chensheng Peng, Shuqi Zhao, Nhat Ho, Alexander Pham, Mingyu Ding, Masayoshi Tomizuka, Wei Zhan

Recent advancements have exploited diffusion models for the synthesis of either LiDAR point clouds or camera image data in driving scenarios. Despite their success in modeling single-modality data marginal distribution, there is an under- exploration in the mutual reliance between different modalities to describe com- plex driving scenes. To fill in this gap, we propose a novel framework, X-DRIVE, to model the joint distribution of point clouds and multi-view images via a dual- branch latent diffusion model architecture. Considering the distinct geometrical spaces of the two modalities, X-DRIVE conditions the synthesis of each modality on the corresponding local regions from the other modality, ensuring better alignment and realism. To further handle the spatial ambiguity during denoising, we design the cross-modality condition module based on epipolar lines to adaptively learn the cross-modality local correspondence. Besides, X-DRIVE allows for controllable generation through multi-level input conditions, including text, bounding box, image, and point clouds. Extensive results demonstrate the high-fidelity synthetic results of X-DRIVE for both point clouds and multi-view images, adhering to input conditions while ensuring reliable cross-modality consistency. Our code will be made publicly available at https://github.com/yichen928/X-Drive.

Applications · Robotics

Xinxin Zhao, Wenzhe Cai, Likun Tang, Teng Wang

Visual navigation is an essential skill for home-assistance robots, providing the object-searching ability to accomplish long-horizon daily tasks. Many recent approaches use Large Language Models (LLMs) for commonsense inference to improve exploration efficiency. However, the planning process of LLMs is limited within texts and it is difficult to represent the spatial occupancy and geometry layout only by texts. Both are important for making rational navigation decisions. In this work, we seek to unleash the spatial perception and planning ability of Vision-Language Models (VLMs), and explore whether the VLM, with only on-board camera captured RGB/RGB-D stream inputs, can efficiently finish the visual navigation tasks in a mapless manner. We achieve this by developing the imagination-powered navigation framework ImagineNav, which imagines the future observation images at valuable robot views and translates the complex navigation planning process into a rather simple best-view image selection problem for VLM. To generate appropriate candidate robot views for imagination, we introduce the Where2Imagine module, which is distilled to align with human navigation habits. Finally, to reach the VLM preferred views, an off-the-shelf point-goal navigation policy is utilized. Empirical experiments on the challenging open-vocabulary object navigation benchmarks demonstrates the superiority of our proposed system.

Reinforcement Learning · Planning

Pengcheng Wang, Chenran Li, Catherine Weaver, Kenta Kawamoto, Masayoshi Tomizuka, Chen Tang, Wei Zhan

Policies developed through Reinforcement Learning (RL) and Imitation Learning (IL) have shown great potential in continuous control tasks, but real-world applications often require adapting trained policies to unforeseen requirements. While fine-tuning can address such needs, it typically requires additional data and access to the original training metrics and parameters.In contrast, an online planning algorithm, if capable of meeting the additional requirements, can eliminate the necessity for extensive training phases and customize the policy without knowledge of the original training scheme or task. In this work, we propose a generic online planning algorithm for customizing continuous-control policies at the execution time, which we call Residual-MPPI. It can customize a given prior policy on new performance metrics in few-shot and even zero-shot online settings, given access to the prior action distribution alone. Through our experiments, we demonstrate that the proposed Residual-MPPI algorithm can accomplish the few-shot/zero-shot online policy customization task effectively, including customizing the champion-level racing agent, Gran Turismo Sophy (GT Sophy) 1.0, in the challenging car racing scenario, Gran Turismo Sport (GTS) environment. Code for MuJoCo experiments is included in the supplementary and will be open-sourced upon acceptance. Demo videos are available on our website: https://sites.google.com/view/residual-mppi.

Applications · Language, Speech and Dialog

CHEN CHEN, Yuchen Hu, Siyin Wang, Helin Wang, Zhehuai Chen, Chao Zhang, Chao-Han Huck Yang, Ensiong Chng

An ideal multimodal agent should be aware of the quality of its input modalities. Recent advances have enabled large language models (LLMs) to incorporate auditory systems for handling various speech-related tasks. However, most audio LLMs remain unaware of the quality of the speech they process. This limitation arises because speech quality evaluation is typically excluded from multi-task training due to the lack of suitable datasets. To address this, we introduce the first natural language-based speech evaluation corpus, generated from authentic human ratings. In addition to the overall Mean Opinion Score (MOS), this corpus offers detailed analysis across multiple dimensions and identifies causes of quality degradation. It also enables descriptive comparisons between two speech samples (A/B tests) with human-like judgment. Leveraging this corpus, we propose an alignment approach with LLM distillation (ALLD) to guide the audio LLM in extracting relevant information from raw speech and generating meaningful responses. Experimental results demonstrate that ALLD outperforms the previous state-of-the-art regression model in MOS prediction, with a mean square error of 0.17 and an A/B test accuracy of 98.6%. Additionally, the generated responses achieve BLEU scores of 25.8 and 30.2 on two tasks, surpassing the capabilities of task-specific models. This work advances the comprehensive perception of speech signals by audio LLMs, contributing to the development of real-world auditory and sensory intelligent agents.

Muthu Chidambaram, Rong Ge

Data augmentation has been pivotal in successfully training deep learning models on classification tasks over the past decade. An important subclass of data augmentation techniques - which includes both label smoothing and Mixup - involves modifying not only the input data but also the input label during model training. In this work, we analyze the role played by the label augmentation aspect of such methods. We first prove that linear models on binary classification data trained with label augmentation learn only the minimum variance features in the data, while standard training (which includes weight decay) can learn higher variance features. We then use our techniques to show that even for nonlinear models and general data distributions, the label smoothing and Mixup losses are lower bounded by a function of the model output variance. Lastly, we demonstrate empirically that this aspect of label smoothing and Mixup can be a positive and a negative. On the one hand, we show that the strong performance of label smoothing and Mixup on image classification benchmarks is correlated with learning low variance hidden representations. On the other hand, we show that Mixup and label smoothing can be more susceptible to low variance spurious correlations in the training data.

Applications · Chemistry and Drug Discovery

Xiangru Tang, Tianyu Hu, Muyang Ye, Daniel Shao, Xunjian Yin, Siru Ouyang, Wangchunshu Zhou, Pan Lu, Zhuosheng Zhang, Yilun Zhao 等

Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large language models (LLMs) encounter difficulties handling domain-specific formulas, executing reasoning steps accurately, and integrating code ef- effectively when tackling chemical reasoning tasks. To address these challenges, we present ChemAgent, a novel framework designed to improve the performance of LLMs through a dynamic, self-updating library. This library is developed by decomposing chemical tasks into sub-tasks and compiling these sub-tasks into a structured collection that can be referenced for future queries. Then, when presented with a new problem, ChemAgent retrieves and refines pertinent information from the library, which we call memory, facilitating effective task decomposition and the generation of solutions. Our method designs three types of memory and a library-enhanced reasoning component, enabling LLMs to improve over time through experience. Experimental results on four chemical reasoning datasets from SciBench demonstrate that ChemAgent achieves performance gains of up to 46% (GPT-4), significantly outperforming existing methods. Our findings suggest substantial potential for future applications, including tasks such as drug discovery and materials science. Our code can be found at https://github.com/gersteinlab/ChemAgent.