论文检索

Deep Learning · Graph Neural Networks

Kuan Li, YiWen Chen, Yang Liu, Jin Wang, QING HE, Minhao Cheng, Xiang Ao

Current defenses against graph attacks often rely on certain properties to eliminate structural perturbations by identifying adversarial edges from normal edges. However, this dependence makes defenses vulnerable to adaptive (white-box) attacks from adversaries with the same knowledge. Adversarial training seems to be a feasible way to enhance robustness without reliance on artificially designed properties. However, in this paper, we show that it can lead to models learning incorrect information. To solve this issue, we re-examine graph attacks from the out-of-distribution (OOD) perspective for poisoning and evasion attacks and introduce a novel adversarial training paradigm incorporating OOD detection. This approach strengthens the robustness of Graph Neural Networks (GNNs) without reliance on prior knowledge. To further evaluate adaptive robustness, we develop adaptive attacks against our methods, revealing a trade-off between graph attack efficacy and defensibility. Through extensive experiments over 25,000 perturbed graphs, our method could still maintain good robustness against both adaptive and non-adaptive attacks. The code is provided at https://github.com/likuanppd/GOOD-AT.

Applications · Computer Vision

Adriano Cardace, Pierluigi Zama Ramirez, Francesco Ballerini, Allan Zhou, Samuele Salti, Luigi Di Stefano

Driven by the appealing properties of neural fields for storing and communicating 3D data, the problem of directly processing them to address tasks such as classification and part segmentation has emerged and has been investigated in recent works. Early approaches employ neural fields parameterized by shared networks trained on the whole dataset, achieving good task performance but sacrificing reconstruction quality.To improve the latter, later methods focus on individual neural fields parameterized as large Multi-Layer Perceptrons (MLPs), which are, however, challenging to process due to the high dimensionality of the weight space, intrinsic weight space symmetries, and sensitivity to random initialization. Hence, results turn out significantly inferior to those achieved by processing explicit representations, e.g., point clouds or meshes.In the meantime, hybrid representations, in particular based on tri-planes, have emerged as a more effective and efficient alternative to realize neural fields, but their direct processing has not been investigated yet.In this paper, we show that the tri-plane discrete data structure encodes rich information, which can be effectively processed by standard deep-learning machinery. We define an extensive benchmark covering a diverse set of fields such as occupancy, signed/unsigned distance, and, for the first time, radiance fields. While processing a field with the same reconstruction quality, we achieve task performance far superior to frameworks that process large MLPs and, for the first time, almost on par with architectures handling explicit representations.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Qinbin Li, Chulin Xie, Xiaojun Xu, Xiaoyuan Liu, Ce Zhang, Bo Li, Bingsheng He, Dawn Song

Federated learning has emerged as a promising distributed learning paradigm that facilitates collaborative learning among multiple parties without transferring raw data. However, most existing federated learning studies focus on either horizontal or vertical data settings, where the data of different parties are assumed to be from the same feature or sample space. In practice, a common scenario is the hybrid data setting, where data from different parties may differ both in the features and samples. To address this, we propose HybridTree, a novel federated learning approach that enables federated tree learning on hybrid data. We observe the existence of consistent split rules in trees. With the help of these split rules, we theoretically show that the knowledge of parties can be incorporated into the lower layers of a tree. Based on our theoretical analysis, we propose a layer-level solution that does not need frequent communication traffic to train a tree. Our experiments demonstrate that HybridTree can achieve comparable accuracy to the centralized setting with low computational and communication overhead. HybridTree can achieve up to 8 times speedup compared with the other baselines.

Joar Skalse, Alessandro Abate

Inverse reinforcement learning (IRL) aims to infer an agent's *preferences* (represented as a reward function $R$) from their *behaviour* (represented as a policy $\pi$). To do this, we need a *behavioural model* of how $\pi$ relates to $R$. In the current literature, the most common behavioural models are *optimality*, *Boltzmann-rationality*, and *causal entropy maximisation*. However, the true relationship between a human's preferences and their behaviour is much more complex than any of these behavioural models. This means that the behavioural models are *misspecified*, which raises the concern that they may lead to systematic errors if applied to real data. In this paper, we analyse how sensitive the IRL problem is to misspecification of the behavioural model. Specifically, we provide necessary and sufficient conditions that completely characterise how the observed data may differ from the assumed behavioural model without incurring an error above a given threshold. In addition to this, we also characterise the conditions under which a behavioural model is robust to small perturbations of the observed policy, and we analyse how robust many behavioural models are to misspecification of their parameter values (such as e.g. the discount rate). Our analysis suggests that the IRL problem is highly sensitive to misspecification, in the sense that very mild misspecification can lead to very large errors in the inferred reward function.

Applications · Physics

Gregory Kang Ruey Lau, Apivich Hemachandra, See-Kiong Ng, Bryan Kian Hsiang Low

Physics-Informed Neural Networks (PINNs), which incorporate PDEs as soft constraints, train with a composite loss function that contains multiple training point types: different types of collocation points chosen during training to enforce each PDE and initial/boundary conditions, and experimental points which are usually costly to obtain via experiments or simulations. Training PINNs using this loss function is challenging as it typically requires selecting large numbers of points of different types, each with different training dynamics. Unlike past works that focused on the selection of either collocation or experimental points, this work introduces PINN Adaptive ColLocation and Experimental points selection (PINNACLE), the first algorithm that jointly optimizes the selection of all training point types, while automatically adjusting the proportion of collocation point types as training progresses. PINNACLE uses information on the interactions among training point types, which had not been considered before, based on an analysis of PINN training dynamics via the Neural Tangent Kernel (NTK). We theoretically show that the criterion used by PINNACLE is related to the PINN generalization error, and empirically demonstrate that PINNACLE is able to outperform existing point selection methods for forward, inverse, and transfer learning problems.

Reinforcement Learning · Everything Else

Darshan Patil, Janarthanan Rajendran, Glen Berseth, Sarath Chandar

In the real world, the strong episode resetting mechanisms that are needed to trainagents in simulation are unavailable. The resetting assumption limits the potentialof reinforcement learning in the real world, as providing resets to an agent usuallyrequires the creation of additional handcrafted mechanisms or human interventions.Recent work aims to train agents (forward) with learned resets by constructinga second (backward) agent that returns the forward agent to the initial state. Wefind that the termination and timing of the transitions between these two agentsare crucial for algorithm success. With this in mind, we create a new algorithm,Reset Free RL with Intelligently Switching Controller (RISC) which intelligentlyswitches between the two agents based on the agent’s confidence in achieving itscurrent goal. Our new method achieves state-of-the-art performance on severalchallenging environments for reset-free RL.

Reinforcement Learning · Deep RL

Dominik Schmidt, Minqi Jiang

Pre-training large models on vast amounts of web data has proven to be an effective approach for obtaining powerful, general models in domains such as language and vision. However, this paradigm has not yet taken hold in reinforcement learning. This is because videos, the most abundant form of embodied behavioral data on the web, lack the action labels required by existing methods for imitating behavior from demonstrations. We introduce **Latent Action Policies** (LAPO), a method for recovering latent action information—and thereby latent-action policies, world models, and inverse dynamics models—purely from videos. LAPO is the first method able to recover the structure of the true action space just from observed dynamics, even in challenging procedurally-generated environments. LAPO enables training latent-action policies that can be rapidly fine-tuned into expert-level policies, either offline using a small action-labeled dataset, or online with rewards. LAPO takes a first step towards pre-training powerful, generalist policies and world models on the vast amounts of videos readily available on the web. Our code is available here: [https://github.com/schmidtdominik/LAPO](https://github.com/schmidtdominik/LAPO).

Optimization · First-order

Zi Wang, Bin Hu, Aaron Havens, Alexandre Araujo, Yang Zheng, Yudong Chen, Somesh Jha

Lipschitz constant estimation plays an important role in understanding generalization, robustness, and fairness in deep learning. Unlike naive bounds based on the network weight norm product, semidefinite programs (SDPs) have shown great promise in providing less conservative Lipschitz bounds with polynomial-time complexity guarantees. However, due to the memory consumption and running speed, standard SDP algorithms cannot scale to modern neural network architectures. In this paper, we transform the SDPs for Lipschitz constant estimation into an eigenvalue optimization problem, which aligns with the modern large-scale optimization paradigms based on first-order methods. This is amenable to autodiff frameworks such as PyTorch and TensorFlow, requiring significantly less memory than standard SDP algorithms. The transformation also allows us to leverage various existing numerical techniques for eigenvalue optimization, opening the way for further memory improvement and computational speedup. The essential technique of our eigenvalue-problem transformation is to introduce redundant quadratic constraints and then utilize both Lagrangian and Shor's SDP relaxations under a certain trace constraint. Notably, our numerical study successfully scales the SDP-based Lipschitz constant estimation to address large neural networks on ImageNet. Our numerical examples on CIFAR10 and ImageNet demonstrate that our technique is more scalable than existing approaches. Our code is available at https://github.com/z1w/LipDiff.

Deep Learning · Theory

Keita Suzuki, Taiji Suzuki

Deep neural networks with feature learning have shown surprising generalization performance in high dimensional settings, but it has not been fully understood how and when they enjoy the benefit of feature learning. In this paper, we theoretically analyze the statistical properties of the benefits from feature learning in a two-layer linear neural network with multiple outputs in a high-dimensional setting. For that purpose, we propose a new criterion that allows feature learning of a two-layer linear neural network in a high-dimensional setting. Interestingly, we can show that models with smaller values of the criterion generalize even in situations where normal ridge regression fails to generalize. This is because the proposed criterion contains a proper regularization for the feature mapping and acts as an upper bound on the predictive risk. As an important characterization of the criterion, the two-layer linear neural network that minimizes this criterion can achieve the optimal Bayes risk that is determined by the distribution of the true signals across the multiple outputs. To the best of our knowledge, this is the first study to specifically identify the conditions under which a model obtained by proper feature learning can outperform normal ridge regression in a high-dimensional multiple-output linear regression problem.

Applications · Health

xinlu zhang, Shiyang Li, Xianjun Yang, Chenxin Tian, Yao Qin, Linda Petzold

Large language models (LLMs) demonstrate remarkable medical expertise, but data privacy concerns impede their direct use in healthcare environments. Although offering improved data privacy protection, domain-specific small language models (SLMs) often underperform LLMs, emphasizing the need for methods that reduce this performance gap while alleviating privacy concerns. In this paper, we present a simple yet effective method that harnesses LLMs' medical proficiency to boost SLM performance in medical tasks under $privacy-restricted$ scenarios. Specifically, we mitigate patient privacy issues by extracting keywords from medical data and prompting the LLM to generate a medical knowledge-intensive context by simulating clinicians' thought processes. This context serves as additional input for SLMs, augmenting their decision-making capabilities. Our method significantly enhances performance in both few-shot and full training settings across three medical knowledge-intensive tasks, achieving up to a 22.57% increase in absolute accuracy compared to SLM fine-tuning without context, and sets new state-of-the-art results in two medical tasks within privacy-restricted scenarios. Further out-of-domain testing and experiments in two general domain datasets showcase its generalizability and broad applicability.

Deep Learning · Generative Models and Autoencoders

Yinbin Han, Meisam Razaviyayn, Renyuan Xu

Diffusion models have emerged as a powerful tool rivaling GANs in generating high-quality samples with improved fidelity, flexibility, and robustness. A key component of these models is to learn the score function through score matching. Despite empirical success on various tasks, it remains unclear whether gradient-based algorithms can learn the score function with a provable accuracy. As a first step toward answering this question, this paper establishes a mathematical framework for analyzing score estimation using neural networks trained by gradient descent. Our analysis covers both the optimization and the generalization aspects of the learning procedure. In particular, we propose a parametric form to formulate the denoising score-matching problem as a regression with noisy labels. Compared to the standard supervised learning setup, the score-matching problem introduces distinct challenges, including unbounded input, vector-valued output, and an additional time variable, preventing existing techniques from being applied directly. In this paper, we show that with proper designs, the evolution of neural networks during training can be accurately modeled by a series of kernel regression tasks. Furthermore, by applying an early-stopping rule for gradient descent and leveraging recent developments in neural tangent kernels, we establish the first generalization error (sample complexity) bounds for learning the score function with neural networks, despite the presence of noise in the observations. Our analysis is grounded in a novel parametric form of the neural network and an innovative connection between score matching and regression analysis, facilitating the application of advanced statistical and optimization techniques.

Deep Learning · Large Language Models

Hattie Zhou, Arwen Bradley, Etai Littwin, Noam Razin, Omid Saremi, Joshua Susskind, Samy Bengio, Preetum Nakkiran

Large language models exhibit surprising emergent generalization properties, yet also struggle on many simple reasoning tasks such as arithmetic and parity. In this work, we focus on length generalization, and we propose a unifying framework to understand when and how Transformers can be expected to length generalize on a given task. First, we show that there exist algorithmic tasks for which standarddecoder-only Transformers trained from scratch naturally exhibit strong length generalization. For these tasks, we leverage the RASP programming language (Weiss et al., 2021) to show that the correct algorithmic solution which solves the task can be represented by a simple Transformer. We thus propose the RASP-Generalization Conjecture: Transformers tend to learn a length-generalizing solution if there exists a short RASP-L program that works for all input lengths. We present empirical evidence to support the correlation between RASP-simplicity and generalization. We leverage our insights to give new scratchpad formats which yield strong length generalization on traditionally hard tasks (such as parity and addition), and we illustrate how scratchpad can hinder generalization when it increases the complexity of the corresponding RASP-L program. Overall, our work provides a novel perspective on the mechanisms of length generalization and the algorithmic capabilities of Transformers.

Deep Learning · Large Language Models

Noam Razin, Hattie Zhou, Omid Saremi, Vimal Thilak, Arwen Bradley, Preetum Nakkiran, Joshua Susskind, Etai Littwin

Pretrained language models are commonly aligned with human preferences and downstream tasks via reinforcement finetuning (RFT), which refers to maximizing a (possibly learned) reward function using policy gradient algorithms. This work identifies a fundamental optimization obstacle in RFT: we prove that the expected gradient for an input vanishes when its reward standard deviation under the model is small, even if the expected reward is far from optimal. Through experiments on an RFT benchmark and controlled environments, as well as a theoretical analysis, we then demonstrate that vanishing gradients due to small reward standard deviation are prevalent and detrimental, leading to extremely slow reward maximization. Lastly, we explore ways to overcome vanishing gradients in RFT. We find the common practice of an initial supervised finetuning (SFT) phase to be the most promising candidate, which sheds light on its importance in an RFT pipeline. Moreover, we show that a relatively small number of SFT optimization steps on as few as 1% of the input samples can suffice, indicating that the initial SFT phase need not be expensive in terms of compute and data labeling efforts. Overall, our results emphasize that being mindful for inputs whose expected gradient vanishes, as measured by the reward standard deviation, is crucial for successful execution of RFT.

Deep Learning · Self-Supervised Learning

Vimal Thilak, Chen Huang, Omid Saremi, Laurent Dinh, Hanlin Goh, Preetum Nakkiran, Joshua Susskind, Etai Littwin

Joint embedding (JE) architectures have emerged as a promising avenue for ac-quiring transferable data representations. A key obstacle to using JE methods,however, is the inherent challenge of evaluating learned representations withoutaccess to a downstream task, and an annotated dataset. Without efficient and re-liable evaluation, it is difficult to iterate on architectural and training choices forJE methods. In this paper, we introduce LiDAR (Linear Discriminant AnalysisRank), a metric designed to measure the quality of representations within JE archi-tectures. Our metric addresses several shortcomings of recent approaches basedon feature covariance rank by discriminating between informative and uninforma-tive features. In essence, LiDAR quantifies the rank of the Linear DiscriminantAnalysis (LDA) matrix associated with the surrogate SSL task—a measure thatintuitively captures the information content as it pertains to solving the SSL task.We empirically demonstrate that LiDAR significantly surpasses naive rank basedapproaches in its predictive power of optimal hyperparameters. Our proposed cri-terion presents a more robust and intuitive means of assessing the quality of rep-resentations within JE architectures, which we hope facilitates broader adoptionof these powerful techniques in various domains.

Social Aspects · Fairness, Equity, Justice and Safety

Jaroslaw Blasiok, Preetum Nakkiran

Calibration measures and reliability diagrams are two fundamental tools for measuring and interpreting the calibration of probabilistic predictors. Calibration measures quantify the degree of miscalibration, and reliability diagrams visualize the structure of this miscalibration. However, the most common constructions of reliability diagrams and calibration measures --- binning and ECE --- both suffer from well-known flaws (e.g. discontinuity). We show that a simple modification fixes both constructions: first smooth the observations using an RBF kernel, then compute the Expected Calibration Error (ECE) of this smoothed function. We prove that with a careful choice of bandwidth, this method yields a calibration measure that is well-behaved in the sense of (Blasiok, Gopalan, Hu, and Nakkiran 2023) --- a consistent calibration measure. We call this measure the SmoothECE. Moreover, the reliability diagram obtained from this smoothed function visually encodes the SmoothECE, just as binned reliability diagrams encode the BinnedECE. We also release a Python package with simple, hyperparameter-free methods for measuring and plotting calibration: "pip install relplot."Code at: https://github.com/apple/ml-calibration

Applications · Time Series

Yuxin Li, Wenchao Chen, Xinyue Hu, Bo Chen, baolin sun, Mingyuan Zhou

Transformers have gained widespread usage in multivariate time series (MTS) forecasting, delivering impressive performance. Nonetheless, these existing transformer-based methods often neglect an essential aspect: the incorporation of uncertainty into the predicted series, which holds significant value in decision-making. In this paper, we introduce a Transformer-Modulated Diffusion Model (TMDM), uniting conditional diffusion generative process with transformers into a unified framework to enable precise distribution forecasting for MTS. TMDM harnesses the power of transformers to extract essential insights from historical time series data. This information is then utilized as prior knowledge, capturing covariate-dependence in both the forward and reverse processes within the diffusion model. Furthermore, we seamlessly integrate well-designed transformer-based forecasting methods into TMDM to enhance its overall performance. Additionally, we introduce two novel metrics for evaluating uncertainty estimation performance. Through extensive experiments on six datasets using four evaluation metrics, we establish the effectiveness of TMDM in probabilistic MTS forecasting.

Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Shreyas Havaldar, Navodita Sharma, Shubhi Sareen, Karthikeyan Shanmugam, Aravindan Raghuveer

Learning from Label Proportions (LLP) is a learning problem where only aggregate level labels are available for groups of instances, called bags, during training, and the aim is to get the best performance at the instance-level on the test data. This setting arises in domains like advertising and medicine due to privacy considerations. We propose a novel algorithmic framework for this problem that iteratively performs two main steps. For the first step (Pseudo Labeling) in every iteration, we define a Gibbs distribution over binary instance labels that incorporates a) covariate information through the constraint that instances with similar covariates should have similar labels and b) the bag level aggregated label. We then use Belief Propagation (BP) to marginalize the Gibbs distribution to obtain pseudo labels. In the second step (Embedding Refinement), we use the pseudo labels to provide supervision for a learner that yields a better embedding. Further, we iterate on the two steps again by using the second step's embeddings as new covariates for the next iteration. In the final iteration, a classifier is trained using the pseudo labels. Our algorithm displays strong gains against several SOTA baselines (upto **15%**) for the LLP Binary Classification problem on various dataset types - tabular and Image. We achieve these improvements with minimal computational overhead above standard supervised learning due to Belief Propagation, for large bag sizes, even for a million samples.

Deep Learning · Other Representation Learning

Kazem Meidani, Parshin Shojaee, Chandan Reddy, Amir Barati Farimani

In an era where symbolic mathematical equations are indispensable for modeling complex natural phenomena, scientific inquiry often involves collecting observations and translating them into mathematical expressions. Recently, deep learning has emerged as a powerful tool for extracting insights from data. However, existing models typically specialize in either numeric or symbolic domains, and are usually trained in a supervised manner tailored to specific tasks. This approach neglects the substantial benefits that could arise from a task-agnostic multi-modal understanding between symbolic equations and their numeric counterparts. To bridge the gap, we introduce SNIP, a Symbolic-Numeric Integrated Pre-training model, which employs contrastive learning between symbolic and numeric domains, enhancing their mutual similarities in the embeddings. By performing latent space analysis, we observe that SNIP provides cross-domain insights into the representations, revealing that symbolic supervision enhances the embeddings of numeric data and vice versa. We evaluate SNIP across diverse tasks, including symbolic-to-numeric mathematical property prediction and numeric-to-symbolic equation discovery, commonly known as symbolic regression. Results show that SNIP effectively transfers to various tasks, consistently outperforming fully supervised baselines and competing strongly with established task-specific methods, especially in the low data regime scenarios where available data is limited.

Applications · Robotics

Xiaogang Jia, Denis Blessing, Xinkai Jiang, Moritz Reuss, Atalay Donat, Rudolf Lioutikov, Gerhard Neumann

Imitation learning with human data has demonstrated remarkable success in teaching robots in a wide range of skills. However, the inherent diversity in human behavior leads to the emergence of multi-modal data distributions, thereby presenting a formidable challenge for existing imitation learning algorithms. Quantifying a model's capacity to capture and replicate this diversity effectively is still an open problem. In this work, we introduce simulation benchmark environments and the corresponding *Datasets with Diverse human Demonstrations for Imitation Learning (D3IL)*, designed explicitly to evaluate a model's ability to learn multi-modal behavior. Our environments are designed to involve multiple sub-tasks that need to be solved, consider manipulation of multiple objects which increases the diversity of the behavior and can only be solved by policies that rely on closed loop sensory feedback. Other available datasets are missing at least one of these challenging properties.To address the challenge of diversity quantification, we introduce tractable metrics that provide valuable insights into a model's ability to acquire and reproduce diverse behaviors. These metrics offer a practical means to assess the robustness and versatility of imitation learning algorithms. Furthermore, we conduct a thorough evaluation of state-of-the-art methods on the proposed task suite. This evaluation serves as a benchmark for assessing their capability to learn diverse behaviors. Our findings shed light on the effectiveness of these methods in tackling the intricate problem of capturing and generalizing multi-modal human behaviors, offering a valuable reference for the design of future imitation learning algorithms.

Deep Learning · Self-Supervised Learning

Marin Scalbert, Maria Vakalopoulou, Florent Couzinie-Devy

In Self-Supervised Learning (SSL), models are typically pretrained, fine-tuned, and evaluated on the same domains. However, they tend to perform poorly when evaluated on unseen domains, a challenge that Unsupervised Domain Generalization (UDG) seeks to address. Current UDG methods rely on domain labels, which are often challenging to collect, and domain-specific architectures that lack scalability when confronted with numerous domains, making the current methodology impractical and rigid. Inspired by contrastive-based UDG methods that mitigate spurious correlations by restricting comparisons to examples from the same domain, we hypothesize that eliminating style variability within a batch could provide a more convenient and flexible way to reduce spurious correlations without requiring domain labels. To verify this hypothesis, we introduce Batch Styles Standardization (BSS), a relatively simple yet powerful Fourier-based method to standardize the style of images in a batch specifically designed for integration with SSL methods to tackle UDG. Combining BSS with existing SSL methods offers serious advantages over prior UDG methods: (1) It eliminates the need for domain labels or domain-specific network components to enhance domain-invariance in SSL representations, and (2) offers flexibility as BSS can be seamlessly integrated with diverse contrastive-based but also non-contrastive-based SSL methods. Experiments on several UDG datasets demonstrate that it significantly improves downstream task performances on unseen domains, often outperforming or rivaling UDG methods. Finally, this work clarifies the underlying mechanisms contributing to BSS's effectiveness in improving domain-invariance in SSL representations and performances on unseen domains. Implementations of the extended SSL methods and BSS are provided at this [url](https://gitlab.com/vitadx/articles/towards-domain-invariant-ssl-through-bss).