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Applications · Physics

Baran Hashemi, Roderic Corominas, Alessandro Giacchetto

We introduce a Transformer-based approach to computational enumerative geometry, specifically targeting the computation of $\psi$-class intersection numbers on the moduli space of curves. Traditional methods for calculating these numbers suffer from factorial computational complexity, making them impractical to use. By reformulating the problem as a continuous optimization task, we compute intersection numbers across a wide value range from $10^{-45}$ to $10^{45}$. To capture the recursive nature inherent in these intersection numbers, we propose the Dynamic Range Activator (DRA), a new activation function that enhances the Transformer's ability to model recursive patterns and handle severe heteroscedasticity. Given precision requirements for computing the intersections, we quantify the uncertainty of the predictions using Conformal Prediction with a dynamic sliding window adaptive to the partitions of equivalent number of marked points. To the best of our knowledge, there has been no prior work on modeling recursive functions with such a high-variance and factorial growth. Beyond simply computing intersection numbers, we explore the enumerative "world-model" of Transformers. Our interpretability analysis reveals that the network is implicitly modeling the Virasoro constraints in a purely data-driven manner. Moreover, through abductive hypothesis testing, probing, and causal inference, we uncover evidence of an emergent internal representation of the the large-genus asymptotic of $\psi$-class intersection numbers. These findings suggest that the network internalizes the parameters of the asymptotic closed-form and the polynomiality phenomenon of $\psi$-class intersection numbers in a non-linear manner.

Applications · Chemistry and Drug Discovery

Nicholas Gao, Eike Eberhard, Stephan Günnemann

The accuracy of density functional theory hinges on the approximation of non-local contributions to the exchange-correlation (XC) functional. To date, machine-learned and human-designed approximations suffer from insufficient accuracy, limited scalability, or dependence on costly reference data. To address these issues, we introduce Equivariant Graph Exchange Correlation (EG-XC), a novel non-local XC functional based on equivariant graph neural networks (GNNs). Where previous works relied on semi-local functionals or fixed-size descriptors of the density, we compress the electron density into an SO(3)-equivariant nuclei-centered point cloud for efficient non-local atomic-range interactions. By applying an equivariant GNN on this point cloud, we capture molecular-range interactions in a scalable and accurate manner. To train EG-XC, we differentiate through a self-consistent field solver requiring only energy targets. In our empirical evaluation, we find EG-XC to accurately reconstruct `gold-standard' CCSD(T) energies on MD17. On out-of-distribution conformations of 3BPA, EG-XC reduces the relative MAE by 35% to 50%. Remarkably, EG-XC excels in data efficiency and molecular size extrapolation on QM9, matching force fields trained on 5 times more and larger molecules. On identical training sets, EG-XC yields on average 51% lower MAEs.

Yu Feng, Ben Zhou, Weidong Lin, Dan Roth

Predictive models often need to work with incomplete information in real-world tasks. Consequently, they must provide reliable probability or confidence estimation, especially in large-scale decision-making and planning tasks. Current large language models (LLMs) are insufficient for accurate estimations, but they can generate relevant factors that may affect the probabilities, produce coarse-grained probabilities when the information is more complete, and help determine which factors are relevant to specific downstream contexts. In this paper, we make use of these capabilities of LLMs to provide a significantly more accurate probabilistic estimation. We propose BIRD, a novel probabilistic inference framework that aligns a Bayesian network with LLM abductions and then estimates more accurate probabilities in a deduction step. We show BIRD provides reliable probability estimations that are 30% better than those provided directly by LLM baselines. These estimates further contribute to better and more trustworthy decision making.

Ricardo Buitrago Ruiz, Tanya Marwah, Albert Gu, Andrej Risteski

Data-driven techniques have emerged as a promising alternative to traditional numerical methods for solving PDEs. For time-dependent PDEs, many approaches are Markovian---the evolution of the trained system only depends on the current state, and not the past states. In this work, we investigate the benefits of using memory for modeling time-dependent PDEs: that is, when past states are explicitly used to predict the future. Motivated by the Mori-Zwanzig theory of model reduction, we theoretically exhibit examples of simple (even linear) PDEs, in which a solution that uses memory is arbitrarily better than a Markovian solution. Additionally, we introduce Memory Neural Operator (MemNO), a neural operator architecture that combines recent state space models (specifically, S4) and Fourier Neural Operators (FNOs) to effectively model memory. We empirically demonstrate that when the PDEs are supplied in low resolution or contain observation noise at train and test time, MemNO significantly outperforms the baselines without memory---with up to $6 \times$ reduction in test error. Furthermore, we show that this benefit is particularly pronounced when the PDE solutions have significant high-frequency Fourier modes (e.g., low-viscosity fluid dynamics) and we construct a challenging benchmark dataset consisting of such PDEs.

Deep Learning · Generative Models and Autoencoders

Jerry Yao-Chieh Hu, Weimin Wu, Yi-Chen Lee, Yu-Chao Huang, Minshuo Chen, Han Liu

We investigate the approximation and estimation rates of conditional diffusion transformers (DiTs) with classifier-free guidance. We present a comprehensive analysis for “in-context” conditional DiTs under various common assumptions: generic and strong Hölder, linear latent (subspace), and Lipschitz score function assumptions. Importantly, we establish minimax optimality of DiTs by leveraging score function regularity. Specifically, we discretize the input domains into infinitesimal grids and then perform term-by-term Taylor expansions on the conditional diffusion score function under the Hölder smooth data assumption. This enables fine-grained use of transformers’ universal approximation through a more detailed piecewise constant approximation, and hence obtains tighter bounds. Additionally, we extend our analysis to latent settings. Our findings establish statistical limits for DiTs and offer practical guidance toward more efficient and accurate designs.

Deep Learning · Attention Mechanisms

Xiang Cheng, Lawrence Carin, Suvrit Sra

We show theoretically and empirically that the linear Transformer, when applied to graph data, can implement algorithms that solve canonical problems such as electric flow and eigenvector decomposition. The Transformer has access to information on the input graph only via the graph's incidence matrix. We present explicit weight configurations for implementing each algorithm, and we bound the constructed Transformers' errors by the errors of the underlying algorithms. Our theoretical findings are corroborated by experiments on synthetic data. Additionally, on a real-world molecular regression task, we observe that the linear Transformer is capable of learning a more effective positional encoding than the default one based on Laplacian eigenvectors. Our work is an initial step towards elucidating the inner-workings of the Transformer for graph data. Code is available at https://github.com/chengxiang/LinearGraphTransformer

Deep Learning · Graph Neural Networks

Tongzhou Liao, Barnabás Póczos

Graph Neural Networks (GNNs) have become important tools for machine learning on graph-structured data. In this paper, we explore the synergistic combination of graph encoding, graph rewiring, and graph attention, by introducing Graph Attention with Stochastic Structures (GRASS), a novel GNN architecture. GRASS utilizes relative random walk probabilities (RRWP) encoding and a novel decomposed variant (D-RRWP) to efficiently capture structural information. It rewires the input graph by superimposing a random regular graph to enhance long-range information propagation. It also employs a novel additive attention mechanism tailored for graph-structured data. Our empirical evaluations demonstrate that GRASS achieves state-of-the-art performance on multiple benchmark datasets, including a 20.3% reduction in mean absolute error on the ZINC dataset.

Deep Learning · Large Language Models

Jiahuan Yan, Jintai Chen, Chaowen Hu, Bo Zheng, Yaojun Hu, Jimeng Sun, Jian Wu

Recent development in large language models (LLMs) has demonstrated impressive domain proficiency on unstructured textual or multi-modal tasks. However, despite with intrinsic world knowledge, their application on structured tabular data prediction still lags behind, primarily due to the numerical insensitivity and modality discrepancy that brings a gap between LLM reasoning and statistical tabular learning. Unlike textual or vision data (e.g., electronic clinical notes or medical imaging data), tabular data is often presented in heterogeneous numerical values (e.g., CBC reports). This ubiquitous data format requires intensive expert annotation, and its numerical nature limits LLMs' capability to effectively transfer untapped domain expertise. In this paper, we propose SERSAL, a general self-prompting method by synergy learning with small models to enhance LLM tabular prediction in an unsupervised manner. Specifically, SERSAL utilizes the LLM's prior outcomes as original soft noisy annotations, which are dynamically leveraged to teach a better small student model. Reversely, the outcomes from the trained small model are used to teach the LLM to further refine its real capability. This process can be repeatedly applied to gradually distill refined knowledge for continuous progress. Comprehensive experiments on widely used medical domain tabular datasets show that, without access to gold labels, applying SERSAL to OpenAI GPT reasoning process attains substantial improvement compared to linguistic prompting methods, which serves as an orthogonal direction for tabular LLM, and increasing prompting bonus is observed as more powerful LLMs appear. Codes are available at https://github.com/jyansir/sersal.

Deep Learning · Large Language Models

Yanming Liu, Xinyue Peng, Jiannan Cao, S, Yuwei Zhang, Xuhong Zhang, Sheng Cheng, Xun Wang, Jianwei Yin, Tianyu Du

Large language models (LLMs) have demonstrated exceptional reasoning capabilities, enabling them to solve various complex problems. Recently, this ability has been applied to the paradigm of tool learning. Tool learning involves providing examples of tool usage and their corresponding functions, allowing LLMs to formulate plans and demonstrate the process of invoking and executing each tool. LLMs can address tasks that they cannot complete independently, thereby enhancing their potential across different tasks. However, this approach faces two key challenges. First, redundant error correction leads to unstable planning and long execution time. Additionally, designing a correct plan among multiple tools is also a challenge in tool learning. To address these issues, we propose Tool-Planner, a task-processing framework based on toolkits. Tool-Planner groups tools based on the API functions with the same function into a toolkit and allows LLMs to implement planning across the various toolkits. When a tool error occurs, the language model can reselect and adjust tools based on the toolkit. Experiments show that our approach demonstrates a high pass and win rate across different datasets and optimizes the planning scheme for tool learning in models such as GPT-4 and Claude 3, showcasing the potential of our method. Our code is public at https://github.com/OceannTwT/Tool-Planner.

Deep Learning · Generative Models and Autoencoders

Yanming Liu, Xinyue Peng, Jiannan Cao, S, Yanxin Shen, Tianyu Du, Sheng Cheng, Xun Wang, Jianwei Yin, Xuhong Zhang

Large language models (LLMs) have shown remarkable capabilities in natural language processing; however, they still face difficulties when tasked with understanding lengthy contexts and executing effective question answering. These challenges often arise due to the complexity and ambiguity present in longer texts. To enhance the performance of LLMs in such scenarios, we introduce the Long Question Coreference Adaptation (LQCA) method. This innovative framework focuses on coreference resolution tailored to long contexts, allowing the model to identify and manage references effectively. The LQCA method encompasses four key steps: resolving coreferences within sub-documents, computing the distances between mentions, defining a representative mention for coreference, and answering questions through mention replacement. By processing information systematically, the framework provides easier-to-handle partitions for LLMs, promoting better understanding. Experimental evaluations on a range of LLMs and datasets have yielded positive results, with a notable improvements on OpenAI-o1-mini and GPT-4o models, highlighting the effectiveness of leveraging coreference resolution to bridge context gaps in question answering. Our code is public at https://github.com/OceannTwT/LQCA.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Jiamu Zheng, Jinghuai Zhang, Tianyu Du, Xuhong Zhang, Jianwei Yin, Tao Lin

Collaborative learning of large language models (LLMs) has emerged as anew paradigm for utilizing private data from different parties to guaranteeefficiency and privacy. Meanwhile, Knowledge Editing (KE) for LLMs has alsogarnered increased attention due to its ability to manipulate the behaviors ofLLMs explicitly, yet leaves the collaborative KE case—in which knowledgeedits of multiple parties are aggregated in a privacy-preserving and continualmanner—unexamined. To this end, this manuscript dives into the first investigation of collaborative KE, in which we start by carefully identifying the uniquethree challenges therein, including knowledge overlap, knowledge conflict, andknowledge forgetting. We then propose a non-destructive collaborative KEframework, COLLABEDIT, which employs a novel model merging mechanismto mimic the global KE behavior while preventing the severe performance drop.Extensive experiments on two canonical datasets demonstrate the superiority ofCOLLABEDIT compared to other destructive baselines, and results shed light onaddressing three collaborative KE challenges and future applications. Our code isavailable at [https://github.com/LINs-lab/CollabEdit](https://github.com/LINs-lab/CollabEdit).

Deep Learning · Generative Models and Autoencoders

Ziqi Jiang, Zhen Wang, Long Chen

Precise and flexible image editing remains a fundamental challenge in computer vision. Based on the modified areas, most editing methods can be divided into two main types: global editing and local editing. In this paper, we choose the two most common editing approaches (\ie text-based editing and drag-based editing) and analyze their drawbacks. Specifically, text-based methods often fail to describe the desired modifications precisely, while drag-based methods suffer from ambiguity. To address these issues, we proposed \textbf{CLIPDrag}, a novel image editing method that is the first to combine text and drag signals for precise and ambiguity-free manipulations on diffusion models. To fully leverage these two signals, we treat text signals as global guidance and drag points as local information. Then we introduce a novel global-local motion supervision method to integrate text signals into existing drag-based methods by adapting a pre-trained language-vision model like CLIP. Furthermore, we also address the problem of slow convergence in CLIPDrag by presenting a fast point-tracking method that enforces drag points moving toward correct directions. Extensive experiments demonstrate that CLIPDrag outperforms existing single drag-based methods or text-based methods.

Deep Learning · Large Language Models

Jun Zhang, Jue Wang, Huan Li, Shou, Ke Chen, Yang You, Guiming Xie, Xuejian Gong, Kunlong Zhou

Large Language Models (LLMs) have significantly advanced natural language processing with exceptional task generalization capabilities. Low-Rank Adaption (LoRA) offers a cost-effective fine-tuning solution, freezing the original model parameters and training only lightweight, low-rank adapter matrices. However, the memory footprint of LoRA is largely dominated by the original model parameters. To mitigate this, we propose LoRAM, a memory-efficient LoRA training scheme founded on the intuition that many neurons in over-parameterized LLMs have low training utility but are essential for inference. LoRAM presents a unique twist: it trains on a pruned (small) model to obtain pruned low-rank matrices, which are then recovered and utilized with the original (large) model for inference. Additionally, minimal-cost continual pre-training, performed by the model publishers in advance, aligns the knowledge discrepancy between pruned and original models. Our extensive experiments demonstrate the efficacy of LoRAM across various pruning strategies and downstream tasks. For a model with 70 billion parameters, LoRAM enables training on a GPU with only 20G HBM, replacing an A100-80G GPU for LoRA training and 15 GPUs for full fine-tuning. Specifically, QLoRAM implemented by structured pruning combined with 4-bit quantization, for LLaMA-3.1-70B (LLaMA-2-70B), reduces the parameter storage cost that dominates the memory usage in low-rank matrix training by 15.81× (16.95×), while achieving dominant performance gains over both the original LLaMA-3.1-70B (LLaMA-2-70B) and LoRA-trained LLaMA-3.1-8B (LLaMA-2-13B). Code is available at https://github.com/junzhang-zj/LoRAM.

Deep Learning · Large Language Models

Linda He, Jue Wang, Maurice Weber, Shang Zhu, Ben Athiwaratkun, Ce Zhang

Large Language Models (LLMs) struggle with long-context reasoning, not only due to the quadratic scaling of computational complexity with sequence length but also because of the scarcity and expense of annotating long-context data. There has been barely any open-source work that systematically ablates long-context data, nor is there any openly available instruction tuning dataset with contexts surpassing 100K tokens. To bridge this gap, we introduce a novel post-training synthetic data generation strategy designed to efficiently extend the context window of LLMs while preserving their general task performance. Our approach scalably extends to arbitrarily long context lengths, unconstrained by the length of available real-world data, which effectively addresses the scarcity of raw long-context data. Through a step-by-step rotary position embedding (RoPE) scaling training strategy, we demonstrate that our model, with a context length of up to 1M tokens, performs well on the RULER benchmark and InfiniteBench and maintains robust performance on general language tasks.

Deep Learning · Large Language Models

Junlin Wang, Jue Wang, Ben Athiwaratkun, Ce Zhang, James Y Zou

Recent advances in large language models (LLMs) demonstrate substantial capabilities in natural language understanding and generation tasks. With the growing number of LLMs, how to harness the collective expertise of multiple LLMs is an exciting open direction. Toward this goal, we propose a new approach that leverages the collective strengths of multiple LLMs through a Mixture-of-Agents (MoA) methodology. In our approach, we construct a layered MoA architecture wherein each layer comprises multiple LLM agents. Each agent takes all the outputs from agents in the previous layer as auxiliary information in generating its response. MoA models achieves state-of-art performance on AlpacaEval 2.0, Arena-Hard, MT-Bench, and FLASK, surpassing GPT-4 Omni. For example, our MoA using only open-source LLMs achieves a score of 65.1% on AlpacaEval 2.0 compared to 57.5% by GPT-4 Omni.

Xize Cheng, Ruofan Hu, Xiaoda Yang, Jingyu Lu, Dongjie Fu, zehan wang, Shengpeng Ji, Rongjie Huang, Boyang Zhang, Tao Jin 等

With the rapid advancement of large models, voice assistants are gradually acquiring the ability to engage in open-ended daily conversations with humans. However, current spoken dialogue systems often overlook multi-modal information in audio beyond text, such as speech rate, volume, emphasis, and background sounds. Relying solely on Automatic Speech Recognition (ASR) can lead to the loss of valuable auditory cues, thereby weakening the system’s ability to generate contextually appropriate responses. To address this limitation, we propose \textbf{VoxDialogue}, a comprehensive benchmark for evaluating the ability of spoken dialogue systems to understand multi-modal information beyond text. Specifically, we have identified 12 attributes highly correlated with acoustic information beyond words and have meticulously designed corresponding spoken dialogue test sets for each attribute, encompassing a total of 4.5K multi-turn spoken dialogue samples. Finally, we evaluated several existing spoken dialogue models, analyzing their performance on the 12 attribute subsets of VoxDialogue. Experiments have shown that in spoken dialogue scenarios, many acoustic cues cannot be conveyed through textual information and must be directly interpreted from the audio input. In contrast, while direct spoken dialogue systems excel at processing acoustic signals, they still face limitations in handling complex dialogue tasks due to their restricted context understanding capabilities. All data and code will be open source at \url{https://voxdialogue.github.io/}.

Applications · Computer Vision

Zhe Li, Weihao Yuan, Yisheng He, Lingteng Qiu, Shenhao Zhu, Xiaodong Gu, Weichao Shen, Yuan Dong, Zilong Dong, Laurence Yang

Language plays a vital role in the realm of human motion. Existing methods have largely depended on CLIP text embeddings for motion generation, yet they fall short in effectively aligning language and motion due to CLIP’s pretraining on static image-text pairs. This work introduces LaMP, a novel Language-Motion Pretraining model, which transitions from a language-vision to a more suitable language-motion latent space. It addresses key limitations by generating motion-informative text embeddings, significantly enhancing the relevance and semantics of generated motion sequences. With LaMP, we advance three key tasks: text-to-motion generation, motion-text retrieval, and motion captioning through aligned language-motion representation learning. For generation, LaMP instead of CLIP provides the text condition, and an autoregressive masked prediction is designed to achieve mask modeling without rank collapse in transformers. For retrieval, motion features from LaMP’s motion transformer interact with query tokens to retrieve text features from the text transformer, and vice versa. For captioning, we finetune a large language model with the language-informative motion features to develop a strong motion captioning model. In addition, we introduce the LaMP-BertScore metric to assess the alignment of generated motions with textual descriptions. Extensive experimental results on multiple datasets demonstrate substantial improvements over previous methods across all three tasks. Project page: https://aigc3d.github.io/LaMP

Applications · Computer Vision

Hongxiang Li, Yaowei Li, Yuhang Yang, Junjie Cao, Zhihong Zhu, Xuxin Cheng, Long Chen

Controllable human image animation aims to generate videos from reference images using driving videos. Due to the limited control signals provided by sparse guidance (e.g., skeleton pose), recent works have attempted to introduce additional dense conditions (e.g., depth map) to ensure motion alignment. However, such strict dense guidance impairs the quality of the generated video when the body shape of the reference character differs significantly from that of the driving video. In this paper, we present DisPose to mine more generalizable and effective control signals without additional dense input, which disentangles the sparse skeleton pose in human image animation into motion field guidance and keypoint correspondence. Specifically, we generate a dense motion field from a sparse motion field and the reference image, which provides region-level dense guidance while maintaining the generalization of the sparse pose control. We also extract diffusion features corresponding to pose keypoints from the reference image, and then these point features are transferred to the target pose to provide distinct identity information. To seamlessly integrate into existing models, we propose a plug-and-play hybrid ControlNet that improves the quality and consistency of generated videos while freezing the existing model parameters. Extensive qualitative and quantitative experiments demonstrate the superiority of DisPose compared to current methods. Project page: https://github.com/lihxxx/DisPose.

Guojin Zhong, pan wang, Jin Yuan, Zhiyong Li, Long Chen

Recently, generative models have shown considerable promise in unsupervised time series anomaly detection. Nonetheless, the task of effectively capturing complex temporal patterns and minimizing false alarms becomes increasingly challenging when dealing with non-stationary time series, characterized by continuously fluctuating statistical attributes and joint distributions. To confront these challenges, we underscore the benefits of multi-resolution modeling, which improves the ability to distinguish between anomalies and non-stationary behaviors by leveraging correlations across various resolution scales. In response, we introduce a **M**ulti-Res**o**lution **De**composable Diffusion **M**odel (MODEM), which integrates a coarse-to-fine diffusion paradigm with a frequency-enhanced decomposable network to adeptly navigate the intricacies of non-stationarity. Technically, the coarse-to-fine diffusion model embeds cross-resolution correlations into the forward process to optimize diffusion transitions mathematically. It then innovatively employs low-resolution recovery to guide the reverse trajectories of high-resolution series in a coarse-to-fine manner, enhancing the model's ability to learn and elucidate underlying temporal patterns. Furthermore, the frequency-enhanced decomposable network operates in the frequency domain to extract globally shared time-invariant information and time-variant temporal dynamics for accurate series reconstruction. Extensive experiments conducted across five real-world datasets demonstrate that our proposed MODEM achieves state-of-the-art performance and can be generalized to other time series tasks.

Chuhan ZHANG, Chaoyang Zhu, Pingcheng Dong, Long Chen, Dong Zhang

In pursuit of detecting unstinted objects that extend beyond predefined categories, prior arts of open-vocabulary object detection (OVD) typically resort to pretrained vision-language models (VLMs) for base-to-novel category generalization. However, to mitigate the misalignment between upstream image-text pretraining and downstream region-level perception, additional supervisions are indispensable, e.g., image-text pairs or pseudo annotations generated via self-training strategies. In this work, we propose CCKT-Det trained without any extra supervision. The proposed framework constructs a cyclic and dynamic knowledge transfer from language queries and visual region features extracted from VLMs, which forces the detector to closely align with the visual-semantic space of VLMs. Specifically, 1) we prefilter and inject semantic priors to guide the learning of queries, and 2) introduce a regional contrastive loss to improve the awareness of queries on novel objects. CCKT-Det can consistently improve performance as the scale of VLMs increases, all while requiring the detector at a moderate level of computation overhead. Comprehensive experimental results demonstrate that our method achieves performance gain of +2.9% and +10.2% AP_{50} over previous state-of-the-arts on the challenging COCO benchmark, both without and with a stronger teacher model.