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Deep Learning · Graph Neural Networks

Meng Liu, Yue Liu, KE LIANG, Wenxuan Tu, Siwei Wang, sihang zhou, Xinwang Liu

Deep graph clustering has recently received significant attention due to its ability to enhance the representation learning capabilities of models in unsupervised scenarios. Nevertheless, deep clustering for temporal graphs, which could capture crucial dynamic interaction information, has not been fully explored. It means that in many clustering-oriented real-world scenarios, temporal graphs can only be processed as static graphs. This not only causes the loss of dynamic information but also triggers huge computational consumption. To solve the problem, we propose a general framework for deep Temporal Graph Clustering called TGC, which introduces deep clustering techniques to suit the interaction sequence-based batch-processing pattern of temporal graphs. In addition, we discuss differences between temporal graph clustering and static graph clustering from several levels. To verify the superiority of the proposed framework TGC, we conduct extensive experiments. The experimental results show that temporal graph clustering enables more flexibility in finding a balance between time and space requirements, and our framework can effectively improve the performance of existing temporal graph learning methods. The code is released: https://github.com/MGitHubL/Deep-Temporal-Graph-Clustering.

Applications · Physics

Zhiyuan Zhao, Xueying Ding, B. Aditya Prakash

Physics-Informed Neural Networks (PINNs) have emerged as a promising deep learning framework for approximating numerical solutions to partial differential equations (PDEs). However, conventional PINNs, relying on multilayer perceptrons (MLP), neglect the crucial temporal dependencies inherent in practical physics systems and thus fail to propagate the initial condition constraints globally and accurately capture the true solutions under various scenarios. In this paper, we introduce a novel Transformer-based framework, termed PINNsFormer, designed to address this limitation. PINNsFormer can accurately approximate PDE solutions by utilizing multi-head attention mechanisms to capture temporal dependencies. PINNsFormer transforms point-wise inputs into pseudo sequences and replaces point-wise PINNs loss with a sequential loss. Additionally, it incorporates a novel activation function, \texttt{Wavelet}, which anticipates Fourier decomposition through deep neural networks. Empirical results demonstrate that PINNsFormer achieves superior generalization ability and accuracy across various scenarios, including PINNs failure modes and high-dimensional PDEs. Moreover, PINNsFormer offers flexibility in integrating existing learning schemes for PINNs, further enhancing its performance.

Applications · Robotics

Mengkang Hu, Yao Mu, Xinmiao Yu, Mingyu Ding, Shiguang Wu, Wenqi Shao, Qiguang Chen, Bin Wang, Yu Qiao, Ping Luo

This paper studies close-loop task planning, which refers to the process of generating a sequence of skills (a plan) to accomplish a specific goal while adapting the plan based on real-time observations.Recently, prompting Large Language Models (LLMs) to generate actions iteratively has become a prevalent paradigm due to its superior performance and user-friendliness.However, this paradigm is plagued by two inefficiencies: high token consumption and redundant error correction, both of which hinder its scalability for large-scale testing and applications.To address these issues, we propose Tree-Planner, which reframes task planning with LLMs into three distinct phases: plan sampling, action tree construction, and grounded deciding.Tree-Planner starts by using an LLM to sample a set of potential plans before execution, followed by the aggregation of them to form an action tree.Finally, the LLM performs a top-down decision-making process on the tree, taking into account real-time environmental information.Experiments show that Tree-Planner achieves state-of-the-art performance while maintaining high efficiency.By decomposing LLM queries into a single plan-sampling call and multiple grounded-deciding calls,a considerable partof the prompt are less likely to be repeatedly consumed. As a result, token consumption is reduced by 92.2\% compared to the previously best-performing model.Additionally, by enabling backtracking on the action tree as needed, the correction process becomes more flexible, leading to a 40.5\% decrease in error corrections.

Deep Learning · Generative Models and Autoencoders

Kensen Shi, Joey Hong, Yinlin Deng, Pengcheng Yin, Manzil Zaheer, Charles Sutton

When writing programs, people have the ability to tackle a new complex task by decomposing it into smaller and more familiar subtasks. While it is difficult to measure whether neural program synthesis methods have similar capabilities, we can measure whether they compositionally generalize, that is, whether a model that has been trained on the simpler subtasks is subsequently able to solve more complex tasks. In this paper, we characterize several different forms of compositional generalization that are desirable in program synthesis, forming a meta-benchmark which we use to create generalization tasks for two popular datasets, RobustFill and DeepCoder. We then propose ExeDec, a novel decomposition-based synthesis strategy that predicts execution subgoals to solve problems step-by-step informed by program execution at each step. When used with Transformer models trained from scratch, ExeDec has better synthesis performance and greatly improved compositional generalization ability compared to baselines. Finally, we use our benchmarks to demonstrate that LLMs struggle to compositionally generalize when asked to do programming-by-example in a few-shot setting, but an ExeDec-style prompting approach can improve the generalization ability and overall performance.

Deep Learning · Algorithms

Xueyang Tang, Song Guo, Jie ZHANG, Jingcai Guo

Personalized federated learning (PFL) has gained great success in tackling the scenarios where target datasets are heterogeneous across the local clients. However, the application of the existing PFL methods to real-world setting is hindered by the common assumption that the test data on each client is in-distribution (IND) with respect to its training data. Due to the bias of training dataset, the modern machine learning model prefers to rely on shortcut which can perform well on the training data but fail to generalize to the unseen test data that is out-of-distribution (OOD). This pervasive phenomenon is called shortcut learning and has attracted plentiful efforts in centralized situations. In PFL, the limited data diversity on federated clients makes mitigating shortcut and meanwhile preserving personalization knowledge rather difficult. In this paper, we analyse this challenging problem by formulating the structural causal models (SCMs) for heterogeneous federated clients. From the proposed SCMs, we derive two significant causal signatures which inspire a provable shortcut discovery and removal method under federated learning, namely FedSDR. Specifically, FedSDR is divided into two steps: 1) utilizing the available training data distributed among local clients to discover all the shortcut features in a collaborative manner. 2) developing the optimal personalized causally invariant predictor for each client by eliminating the discovered shortcut features. We provide theoretical analysis to prove that our method can draw complete shortcut features and produce the optimal personalized invariant predictor that can generalize to unseen OOD data on each client. The experimental results on diverse datasets validate the superiority of FedSDR over the state-of-the-art PFL methods on OOD generalization performance.

Applications · Language, Speech and Dialog

Lukas Blecher, Guillem Cucurull Preixens, Thomas Scialom, Robert Stojnic

Scientific knowledge is predominantly stored in books and scientific journals, often in the form of PDFs. However, the PDF format leads to a loss of semantic information, particularly for mathematical expressions. We propose Nougat (Neural Optical Understanding for Academic Documents), a Visual Transformer model that performs an Optical Character Recognition (OCR) task for processing scientific documents into a markup language, and demonstrate the effectiveness of our model on a new dataset of scientific documents. The proposed approach offers a promising solution to enhance the accessibility of scientific knowledge in the digital age, by bridging the gap between human- readable documents and machine-readable text. We release the models and code to accelerate future work on scientific text recognition.

Jiarong Liu, Yifan Zhong, Siyi Hu, Haobo Fu, QIANG FU, Xiaojun Chang, Yaodong Yang

*Multi-agent reinforcement learning* (MARL) has been shown effective for cooperative games in recent years. However, existing state-of-the-art methods face challenges related to sample complexity, training instability, and the risk of converging to a suboptimal Nash Equilibrium. In this paper, we propose a unified framework for learning \emph{stochastic} policies to resolve these issues. We embed cooperative MARL problems into probabilistic graphical models, from which we derive the maximum entropy (MaxEnt) objective for MARL. Based on the MaxEnt framework, we propose *Heterogeneous-Agent Soft Actor-Critic* (HASAC) algorithm. Theoretically, we prove the monotonic improvement and convergence to *quantal response equilibrium* (QRE) properties of HASAC. Furthermore, we generalize a unified template for MaxEnt algorithmic design named *Maximum Entropy Heterogeneous-Agent Mirror Learning* (MEHAML), which provides any induced method with the same guarantees as HASAC. We evaluate HASAC on six benchmarks: Bi-DexHands, Multi-Agent MuJoCo, StarCraft Multi-Agent Challenge, Google Research Football, Multi-Agent Particle Environment, and Light Aircraft Game. Results show that HASAC consistently outperforms strong baselines, exhibiting better sample efficiency, robustness, and sufficient exploration.

Wenbo Li, Xin Yu, Kun Zhou, Yibing Song, Zhe Lin

Generative adversarial networks (GANs) have made great success in image inpainting yet still have difficulties tackling large missing regions. In contrast, iterative probabilistic algorithms, such as autoregressive and denoising diffusion models, have to be deployed with massive computing resources for decent effect. To achieve high-quality results with low computational cost, we present a novel pixel spread model (PSM) that iteratively employs decoupled probabilistic modeling, combining the optimization efficiency of GANs with the prediction tractability of probabilistic models. As a result, our model selectively spreads informative pixels throughout the image in a few iterations, largely enhancing the completion quality and efficiency. On multiple benchmarks, we achieve new state-of-the-art performance. Our code and models will be publicly available.

Deep Learning · Other Representation Learning

Bowen Shi, XIAOPENG ZHANG, Yaoming Wang, Li Jin, Wenrui Dai, Junni Zou, Hongkai Xiong, Qi Tian

As two prominent strategies for representation learning, Contrastive Learning (CL) and Masked Image Modeling (MIM) have witnessed significant progress. Previous studies have demonstrated the advantages of each approach in specific scenarios. CL, resembling supervised pre-training, excels at capturing longer-range global patterns and enhancing feature discrimination, while MIM is adept at introducing local and diverse attention across transformer layers. Considering the respective strengths, previous studies utilize feature distillation to inherit both discrimination and diversity. In this paper, we thoroughly examine previous feature distillation methods and observe that the increase in diversity mainly stems from asymmetric designs, which may in turn compromise the discrimination ability. To strike a balance between the two properties, we propose a simple yet effective strategy termed Hybrid Distill, which leverages both the CL and MIM teachers to jointly guide the student model. Hybrid Distill emulates the token relations of the MIM teacher at intermediate layers for diversity, while simultaneously distilling the final features of the CL teacher to enhance discrimination. A progressive redundant token masking strategy is employed to reduce the expenses associated with distillation and aid in preventing the model from converging to local optima. Experimental results demonstrate that Hybrid Distill achieves superior performance on various benchmark datasets.

Deep Learning · Large Language Models

Bahare Fatemi, Jonathan Halcrow, Bryan Perozzi

Graphs are a powerful tool for representing and analyzing complex relationships in real-world applications such as social networks, recommender systems, and computational finance. Reasoning on graphs is essential for drawing inferences about the relationships between entities in a complex system, and to identify hidden patterns and trends. Despite the remarkable progress in automated reasoning with natural text, reasoning on graphs with large language models (LLMs) remains an understudied problem. In this work, we perform the first comprehensive study of encoding graph-structured data as text for consumption by LLMs. We show that LLM performance on graph reasoning tasks varies on three fundamental levels: (1) the graph encoding method, (2) the nature of the graph task itself, and (3) interestingly, the very structure of the graph considered. These novel results provide valuable insight on strategies for encoding graphs as text. Using these insights we illustrate how the correct choice of encoders can boost performance on graph reasoning tasks inside LLMs by 4.8% to 61.8%, depending on the task.

Theory · Learning Theory

Bobak Kiani, Thien Le, Hannah Lawrence, Stefanie Jegelka, Melanie Weber

We study the problem of learning equivariant neural networks via gradient descent. The incorporation of known symmetries ("equivariance") into neural nets has empirically improved the performance of learning pipelines, in domains ranging from biology to computer vision. However, a rich yet separate line of learning theoretic research has demonstrated that actually learning shallow, fully-connected (i.e. non-symmetric) networks has exponential complexity in the correlational statistical query (CSQ) model, a framework encompassing gradient descent. In this work, we ask: are known problem symmetries sufficient to alleviate the fundamental hardness of learning neural nets with gradient descent? We answer this question in the negative. In particular, we give lower bounds for shallow graph neural networks, convolutional networks, invariant polynomials, and frame-averaged networks for permutation subgroups, which all scale either superpolynomially or exponentially in the relevant input dimension. Therefore, in spite of the significant inductive bias imparted via symmetry, actually learning the complete classes of functions represented by equivariant neural networks via gradient descent remains hard.

Hannah Lawrence, Mitchell Harris

Optimizing and certifying the positivity of polynomials are fundamental primitives across mathematics and engineering applications, from dynamical systems to operations research. However, solving these problems in practice requires large semidefinite programs, with poor scaling in dimension and degree. In this work, we demonstrate for the first time that neural networks can effectively solve such problems in a data-driven fashion, achieving tenfold speedups while retaining high accuracy. Moreover, we observe that these polynomial learning problems are equivariant to the non-compact group $SL(2,\mathbb{R})$, which consists of area-preserving linear transformations. We therefore adapt our learning pipelines to accommodate this structure, including data augmentation, a new $SL(2,\mathbb{R})$-equivariant architecture, and an architecture equivariant with respect to its maximal compact subgroup, $SO(2, \mathbb{R})$. Surprisingly, the most successful approaches in practice do not enforce equivariance to the entire group, which we prove arises from an unusual lack of architecture universality for $SL(2,\mathbb{R})$ in particular. A consequence of this result, which is of independent interest, is that there exists an equivariant function for which there is no sequence of equivariant polynomials multiplied by arbitrary invariants that approximates the original function. This is a rare example of a symmetric problem where data augmentation outperforms a fully equivariant architecture, and provides interesting lessons in both theory and practice for other problems with non-compact symmetries.

Probabilistic Methods · Variational Inference

Lorenz Richter, Julius Berner

Recently, a series of papers proposed deep learning-based approaches to sample from target distributions using controlled diffusion processes, being trained only on the unnormalized target densities without access to samples. Building on previous work, we identify these approaches as special cases of a generalized Schrödinger bridge problem, seeking a stochastic evolution between a given prior distribution and the specified target. We further generalize this framework by introducing a variational formulation based on divergences between path space measures of time-reversed diffusion processes. This abstract perspective leads to practical losses that can be optimized by gradient-based algorithms and includes previous objectives as special cases. At the same time, it allows us to consider divergences other than the reverse Kullback-Leibler divergence that is known to suffer from mode collapse. In particular, we propose the so-called \textit{log-variance loss}, which exhibits favorable numerical properties and leads to significantly improved performance across all considered approaches.

Reinforcement Learning · Inverse

Matt Barnes, Matthew Abueg, Oliver Lange, Matt Deeds, Jason Trader, Denali Molitor, Markus Wulfmeier, Shawn O'Banion

Inverse reinforcement learning (IRL) offers a powerful and general framework for learning humans' latent preferences in route recommendation, yet no approach has successfully addressed planetary-scale problems with hundreds of millions of states and demonstration trajectories. In this paper, we introduce scaling techniques based on graph compression, spatial parallelization, and improved initialization conditions inspired by a connection to eigenvector algorithms. We revisit classic IRL methods in the routing context, and make the key observation that there exists a trade-off between the use of cheap, deterministic planners and expensive yet robust stochastic policies. This insight is leveraged in Receding Horizon Inverse Planning (RHIP), a new generalization of classic IRL algorithms that provides fine-grained control over performance trade-offs via its planning horizon. Our contributions culminate in a policy that achieves a 16-24% improvement in route quality at a global scale, and to the best of our knowledge, represents the largest published study of IRL algorithms in a real-world setting to date. We conclude by conducting an ablation study of key components, presenting negative results from alternative eigenvalue solvers, and identifying opportunities to further improve scalability via IRL-specific batching strategies.

Applications · Computer Vision

Xiaoming Zhao, R Colburn, Fangchang Ma, MIGUEL ANGEL BAUTISTA, Joshua Susskind, Alex Schwing

Rendering scenes observed in a monocular video from novel viewpoints is a challenging problem. For static scenes the community has studied both scene-specific optimization techniques, which optimize on every test scene, and generalized techniques, which only run a deep net forward pass on a test scene. In contrast, for dynamic scenes, scene-specific optimization techniques exist, but, to our best knowledge, there is currently no generalized method for dynamic novel view synthesis from a given monocular video. To explore whether generalized dynamic novel view synthesis from monocular videos is possible today, we establish an analysis framework based on existing techniques and work toward the generalized approach. We find a pseudo-generalized process without scene-specific \emph{appearance} optimization is possible, but geometrically and temporally consistent depth estimates are needed. Despite no scene-specific appearance optimization, the pseudo-generalized approach improves upon some scene-specific methods.For more information see project page at https://xiaoming-zhao.github.io/projects/pgdvs.

Social Aspects · Trustworthy Machine Learning

Peiyan Zhang, Haoyang Liu, Chaozhuo Li, Xing Xie, Sunghun Kim, Haohan Wang

Machine learning has demonstrated remarkable performance over finite datasets, yet whether the scores over the fixed benchmarks can sufficiently indicate the model’s performance in the real world is still in discussion. In reality, an ideal robust model will probably behave similarly to the oracle (e.g., the human users), thus a good evaluation protocol is probably to evaluate the models’ behaviors in comparison to the oracle. In this paper, we introduce a new robustness measurement that directly measures the image classification model’s performance compared with a surrogate oracle (i.e., a zoo of foundation models). Besides, we design a simple method that can accomplish the evaluation beyond the scope of the benchmarks. Our method extends the image datasets with new samples that are sufficiently perturbed to be distinct from the ones in the original sets, but are still bounded within the same image-label structure the original test image represents, constrained by a zoo of foundation models pretrained with a large amount of samples. As a result, our new method will offer us a new way to evaluate the models’ robustness performance, free of limitations of fixed benchmarks or constrained perturbations, although scoped by the power of the oracle. In addition to the evaluation results, we also leverage our generated data to understand the behaviors of the model and our new evaluation strategies.

Deep Learning · Everything Else

Kaixiang Zheng, EN-HUI YANG

As a technique to bridge logit matching and probability distribution matching, temperature scaling plays a pivotal role in knowledge distillation (KD). Conventionally, temperature scaling is applied to both teacher's logits and student's logits in KD. Motivated by some recent works, in this paper, we drop instead temperature scaling on the student side, and systematically study the resulting variant of KD, dubbed transformed teacher matching (TTM). By reinterpreting temperature scaling as a power transform of probability distribution, we show that in comparison with the original KD, TTM has an inherent Rényi entropy term in its objective function, which serves as an extra regularization term. Extensive experiment results demonstrate that thanks to this inherent regularization, TTM leads to trained students with better generalization than the original KD. To further enhance student's capability to match teacher's power transformed probability distribution, we introduce a sample-adaptive weighting coefficient into TTM, yielding a novel distillation approach dubbed weighted TTM (WTTM). It is shown, by comprehensive experiments, that although WTTM is simple, it is effective, improves upon TTM, and achieves state-of-the-art accuracy performance. Our source code is available at https://github.com/zkxufo/TTM.

Applications · Health

olga fourkioti, Matt De Vries, Chris Bakal

The visual examination of tissue biopsy sections is fundamental for cancer diagnosis, with pathologists analyzing sections at multiple magnifications to discern tumor cells and their subtypes. However, existing attention-based multiple instance learning (MIL) models used for analyzing Whole Slide Images (WSIs) in cancer diagnostics often overlook the contextual information of tumor and neighboring tiles, leading to misclassifications. To address this, we propose the Context-Aware Multiple Instance Learning (CAMIL) architecture. CAMIL incorporates neighbor-constrained attention to consider dependencies among tiles within a WSI and integrates contextual constraints as prior knowledge into the MIL model. We evaluated CAMIL on subtyping non-small cell lung cancer (TCGA-NSCLC) and detecting lymph node (CAMELYON16 and CAMELYON17) metastasis, achieving test AUCs of 97.5\%, 95.9\%, and 88.1\%, respectively, outperforming other state-of-the-art methods. Additionally, CAMIL enhances model interpretability by identifying regions of high diagnostic value. Our code is available at https://github.com/olgarithmics/ICLR_CAMIL.

Deep Learning · Large Language Models

Jifan Yu, Xiaozhi Wang, Shangqing Tu, Shulin Cao, Daniel Zhang-Li, Xin Lv, Hao Peng, Zijun Yao, Xiaohan Zhang, Hanming Li 等

The unprecedented performance of large language models (LLMs) necessitates improvements in evaluations. Rather than merely exploring the breadth of LLM abilities, we believe meticulous and thoughtful designs are essential to thorough, unbiased, and applicable evaluations. Given the importance of world knowledge to LLMs, we construct a Knowledge-oriented LLM Assessment benchmark (KoLA), in which we carefully design three crucial factors: (1) For ability modeling, we mimic human cognition to form a four-level taxonomy of knowledge-related abilities, covering 19 tasks. (2) For data, to ensure fair comparisons, we use both Wikipedia, a corpus prevalently pre-trained by LLMs, along with continuously collected emerging corpora, aiming to evaluate the capacity to handle unseen data and evolving knowledge. (3) For evaluation criteria, we adopt a contrastive system, including overall standard scores for better numerical comparability across tasks and models, and a unique self-contrast metric for automatically evaluating knowledge-creating ability. We evaluate 21 open-source and commercial LLMs and obtain some intriguing findings. The KoLA dataset will be updated every three months to provide timely references for developing LLMs and knowledge-related systems.

xun wu, Shaohan Huang, Furu Wei

LoRA has gained widespread acceptance in the fine-tuning of large pre-trained models to cater to a diverse array of downstream tasks, showcasing notable effectiveness and efficiency, thereby solidifying its position as one of the most prevalent fine-tuning techniques. Due to the modular nature of LoRA's plug-and-play plugins, researchers have delved into the amalgamation of multiple LoRAs to empower models to excel across various downstream tasks. Nonetheless, extant approaches for LoRA fusion grapple with inherent challenges. Direct arithmetic merging may result in the loss of the original pre-trained model's generative capabilities or the distinct identity of LoRAs, thereby yielding suboptimal outcomes. On the other hand, Reference tuning-based fusion exhibits limitations concerning the requisite flexibility for the effective combination of multiple LoRAs. In response to these challenges, this paper introduces the Mixture of LoRA Experts (MoLE) approach, which harnesses hierarchical control and unfettered branch selection. The MoLE approach not only achieves superior LoRA fusion performance in comparison to direct arithmetic merging but also retains the crucial flexibility for combining LoRAs effectively. Extensive experimental evaluations conducted in both the Natural Language Processing (NLP) and Vision \& Language (V\&L) domains substantiate the efficacy of MoLE.