GenAI4ELab/papercli-papers huggingface dataset:
PAGER: Accurate Failure Characterization in Deep Regression Models
Authors: Jayaraman J. Thiagarajan; Vivek Narayanaswamy; Puja Trivedi; Rushil Anirudh
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Safe deployment of AI models requires proactive detection of failures to prevent costly errors. To this end, we study the important problem of detecting failures in deep regression models. Existing approaches rely on epistemic uncertainty estimates or inconsistency w.r.t the training data to identify failure. Interestingly, we find that while uncertainties are necessary they are insufficient to accurately characterize failure in practice. Hence, we introduce PAGER (Principled Analysis of Generalization Errors in Regressors), a framework to systematically detect and characterize failures in deep regressors. Built upon the principle of anchored training in deep models, PAGER unifies both epistemic uncertainty and complementary manifold non-conformity scores to accurately organize samples into different risk regimes.
Outlier-Efficient Hopfield Layers for Large Transformer-Based Models
Authors: Jerry Yao-Chieh Hu; Pei-Hsuan Chang; Haozheng Luo; Hong-Yu Chen; Weijian Li; Wei-Po Wang; Han Liu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We introduce an Outlier-Efficient Modern Hopfield Model (termed `OutEffHop`) and use it to address the outlier inefficiency problem of training gigantic transformer-based models. Our main contribution is a novel associative memory model facilitating _outlier-efficient_ associative memory retrievals. Interestingly, this memory model manifests a model-based interpretation of an outlier-efficient attention mechanism (`Softmax_1`): it is an approximation of the memory retrieval process of `OutEffHop`. Methodologically, this allows us to introduce novel outlier-efficient Hopfield layers as powerful alternatives to traditional attention mechanisms, with superior post-quantization performance. Theoretically, the Outlier-Efficient Modern Hopfield Model retains and improves the desirable properties of standard modern Hopfield models, including fixed point convergence and exponential storage capacity. Empirically, we demonstrate the efficacy of the proposed model across large-scale transformer-based and Hopfield-based models (including BERT, OPT, ViT, and STanHop-Net), benchmarking against state-of-the-art methods like `Clipped_Softmax` and `Gated_Attention`. Notably, `OutEffHop` achieves an average reduction of 22+% in average kurtosis and 26+% in the maximum infinity norm of model outputs across four models. Code is available at [GitHub](https://github.com/MAGICS-LAB/OutEffHop); future updates are on [arXiv](https://arxiv.org/abs/2404.03828).
Overcoming Data and Model heterogeneities in Decentralized Federated Learning via Synthetic Anchors
Authors: Chun-Yin Huang; Kartik Srinivas; Xin Zhang; Xiaoxiao Li
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Conventional Federated Learning (FL) involves collaborative training of a global model while maintaining user data privacy. One of its branches, decentralized FL, is a serverless network that allows clients to own and optimize different local models separately, which results in saving management and communication resources. Despite the promising advancements in decentralized FL, it may reduce model generalizability due to lacking a global model. In this scenario, managing data and model heterogeneity among clients becomes a crucial problem, which poses a unique challenge that must be overcome: *How can every client's local model learn generalizable representation in a decentralized manner?* To address this challenge, we propose a novel **De**centralized FL technique by introducing **S**ynthetic **A**nchors, dubbed as DeSA. Based on the theory of domain adaptation and Knowledge Distillation (KD), we theoretically and empirically show that synthesizing global anchors based on raw data distribution facilitates mutual knowledge transfer. We further design two effective regularization terms for local training: *1) REG loss* that regularizes the distribution of the client's latent embedding with the anchors and *2) KD loss* that enables clients to learn from others. Through extensive experiments on diverse client data distributions, we showcase the effectiveness of DeSA in enhancing both inter- and intra-domain accuracy of each client. The implementation of DeSA can be found at: https://github.com/ubc-tea/DESA
Log Neural Controlled Differential Equations: The Lie Brackets Make A Difference
Authors: Benjamin Walker; Andrew Donald McLeod; Tiexin Qin; Yichuan Cheng; Haoliang Li; Terry Lyons
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The vector field of a controlled differential equation (CDE) describes the relationship between a *control* path and the evolution of a *solution* path. Neural CDEs (NCDEs) treat time series data as observations from a control path, parameterise a CDE's vector field using a neural network, and use the solution path as a continuously evolving hidden state. As their formulation makes them robust to irregular sampling rates, NCDEs are a powerful approach for modelling real-world data. Building on neural rough differential equations (NRDEs), we introduce Log-NCDEs, a novel, effective, and efficient method for training NCDEs. The core component of Log-NCDEs is the Log-ODE method, a tool from the study of rough paths for approximating a CDE's solution. Log-NCDEs are shown to outperform NCDEs, NRDEs, the linear recurrent unit, S5, and MAMBA on a range of multivariate time series datasets with up to $50{,}000$ observations.
Centralized Selection with Preferences in the Presence of Biases
Authors: L. Elisa Celis; Amit Kumar; Nisheeth K. Vishnoi; Andrew Xu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: This paper considers the scenario in which there are multiple institutions, each with a limited capacity for candidates, and candidates, each with preferences over the institutions. A central entity evaluates the utility of each candidate to the institutions, and the goal is to select candidates for each institution in a way that maximizes utility while also considering the candidates' preferences. The paper focuses on the setting in which candidates are divided into multiple groups and the observed utilities of candidates in some groups are biased--systematically lower than their true utilities. The first result is that, in these biased settings, prior algorithms can lead to selections with sub-optimal true utility and significant discrepancies in the fraction of candidates from each group that get their preferred choices. Subsequently, an algorithm is presented along with proof that it produces selections that achieve near-optimal group fairness with respect to preferences while also nearly maximizing the true utility under distributional assumptions. Further, extensive empirical validation of these results in real-world and synthetic settings, in which the distributional assumptions may not hold, are presented.
Iterative Data Smoothing: Mitigating Reward Overfitting and Overoptimization in RLHF
Authors: Banghua Zhu; Michael Jordan; Jiantao Jiao
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Reinforcement Learning from Human Feedback (RLHF) is a pivotal technique that aligns language models closely with human-centric values. The initial phase of RLHF involves learning human values using a reward model from ranking data. It is observed that the performance of the reward model degrades after one epoch of training, and optimizing too much against the learned reward model eventually hinders the true objective. This paper analyzes potential reasons behind the issues, and designs improved reward learning algorithm termed 'Iterative Data Smoothing' (IDS). The core idea is that during each training epoch, we not only update the model with the data, but also update the date using the model, replacing hard labels with soft labels. Our empirical findings highlight the superior performance of this approach over the traditional methods.
Correcting Diffusion-Based Perceptual Image Compression with Privileged End-to-End Decoder
Authors: Yiyang Ma; Wenhan Yang; Jiaying Liu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The images produced by diffusion models can attain excellent perceptual quality. However, it is challenging for diffusion models to guarantee distortion, hence the integration of diffusion models and image compression models still needs more comprehensive explorations. This paper presents a diffusion-based image compression method that employs a privileged end-to-end decoder model as correction, which achieves better perceptual quality while guaranteeing the distortion to an extent. We build a diffusion model and design a novel paradigm that combines the diffusion model and an end-to-end decoder, and the latter is responsible for transmitting the privileged information extracted at the encoder side. Specifically, we theoretically analyze the reconstruction process of the diffusion models at the encoder side with the original images being visible. Based on the analysis, we introduce an end-to-end convolutional decoder to provide a better approximation of the score function $\nabla_{\mathbf{x}_t}\log p(\mathbf{x}_t)$ at the encoder side and effectively transmit the combination. Experiments demonstrate the superiority of our method in both distortion and perception compared with previous perceptual compression methods.
Geometry-Aware Instrumental Variable Regression
Authors: Heiner Kremer; Bernhard Schölkopf
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Instrumental variable (IV) regression can be approached through its formulation in terms of conditional moment restrictions (CMR). Building on variants of the generalized method of moments, most CMR estimators are implicitly based on approximating the population data distribution via reweightings of the empirical sample. While for large sample sizes, in the independent identically distributed (IID) setting, reweightings can provide sufficient flexibility, they might fail to capture the relevant information in presence of corrupted data or data prone to adversarial attacks. To address these shortcomings, we propose the Sinkhorn Method of Moments, an optimal transport-based IV estimator that takes into account the geometry of the data manifold through data-derivative information. We provide a simple plug-and-play implementation of our method that performs on par with related estimators in standard settings but improves robustness against data corruption and adversarial attacks.
Self-Composing Policies for Scalable Continual Reinforcement Learning
Authors: Mikel Malagon; Josu Ceberio; Jose A. Lozano
Venue: ICML 2024 (ICML 2024 Oral)

Abstract: This work introduces a growable and modular neural network architecture that naturally avoids catastrophic forgetting and interference in continual reinforcement learning. The structure of each module allows the selective combination of previous policies along with its internal policy accelerating the learning process on the current task. Unlike previous growing neural network approaches, we show that the number of parameters of the proposed approach grows linearly with respect to the number of tasks, and does not sacrifice plasticity to scale. Experiments conducted in benchmark continuous control and visual problems reveal that the proposed approach achieves greater knowledge transfer and performance than alternative methods.
QBMK: Quantum-based Matching Kernels for Un-attributed Graphs
Authors: Lu Bai; Lixin Cui; Ming Li; Yue Wang; Edwin Hancock
Venue: ICML 2024 (ICML 2024 Spotlight)

Abstract: In this work, we develop a new Quantum-based Matching Kernel (QBMK) for un-attributed graphs, by computing the kernel-based similarity between the quantum Shannon entropies of aligned vertices through the Continuous-time Quantum Walk (CTQW). The theoretical analysis reveals that the proposed QBMK kernel not only addresses the shortcoming of neglecting the structural correspondence information between graphs arising in existing R-convolution graph kernels, but also overcomes the problem of neglecting the structural differences between pairs of aligned vertices arising in existing vertex-based matching kernels. Moreover, the proposed QBMK kernel can simultaneously capture both global and local structural characteristics through the quantum Shannon entropies. Experimental evaluations on standard graph datasets demonstrate that the proposed QBMK kernel is able to outperform state-of-the-art graph kernels and graph deep learning approaches.
Zero-Shot Reinforcement Learning via Function Encoders
Authors: Tyler Ingebrand; Amy Zhang; ufuk topcu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Although reinforcement learning (RL) can solve many challenging sequential decision making problems, achieving *zero-shot* transfer across related tasks remains a challenge. The difficulty lies in finding a good representation for the current task so that the agent understands how it relates to previously seen tasks. To achieve zero-shot transfer, we introduce the *function encoder*, a representation learning algorithm which represents a function as a weighted combination of learned, non-linear basis functions. By using a function encoder to represent the reward function or the transition function, the agent has information on how the current task relates to previously seen tasks via a coherent vector representation. Thus, the agent is able to achieve transfer between related tasks at run time with no additional training. We demonstrate state-of-the-art data efficiency, asymptotic performance, and training stability in three RL fields by augmenting basic RL algorithms with a function encoder task representation.
Connecting the Dots: Is Mode-Connectedness the Key to Feasible Sample-Based Inference in Bayesian Neural Networks?
Authors: Emanuel Sommer; Lisa Wimmer; Theodore Papamarkou; Ludwig Bothmann; Bernd Bischl; David Rügamer
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: A major challenge in sample-based inference (SBI) for Bayesian neural networks is the size and structure of the networks’ parameter space. Our work shows that successful SBI is possible by embracing the characteristic relationship between weight and function space, uncovering a systematic link between overparameterization and the difficulty of the sampling problem. Through extensive experiments, we establish practical guidelines for sampling and convergence diagnosis. As a result, we present a deep ensemble initialized approach as an effective solution with competitive performance and uncertainty quantification.
A Space Group Symmetry Informed Network for O(3) Equivariant Crystal Tensor Prediction
Authors: Keqiang Yan; Alexandra Saxton; Xiaofeng Qian; Xiaoning Qian; Shuiwang Ji
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We consider the prediction of general tensor properties of crystalline materials, including dielectric, piezoelectric, and elastic tensors. A key challenge here is how to make the predictions satisfy the unique tensor equivariance to both O(3) and crystal space groups. To this end, we propose a General Materials Tensor Network (GMTNet), which is carefully designed to satisfy the required symmetries. To evaluate our method, we curate a dataset and establish evaluation metrics that are tailored to the intricacies of crystal tensor predictions. Experimental results show that our GMTNet not only achieves promising performance on crystal tensors of various orders but also generates predictions fully consistent with the intrinsic crystal symmetries. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).
KV-Runahead: Scalable Causal LLM Inference by Parallel Key-Value Cache Generation
Authors: Minsik Cho; Mohammad Rastegari; Devang Naik
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Large Language Model or LLM inference has two phases, the prompt (or prefill) phase to output the first token and the extension (or decoding) phase to the generate subsequent tokens. In this work, we propose an efficient parallelization scheme, KV-Runahead to accelerate the prompt phase. The key observation is that the extension phase generates tokens faster than the prompt phase because of key-value cache (KV-cache). Hence, KV-Runahead parallelizes the prompt phase by orchestrating multiple processes to populate the KV-cache and minimizes the time-to-first-token (TTFT). Dual-purposing the KV-cache scheme has two main benefits. First, since KV-cache is designed to leverage the causal attention map, we minimize computation and computation automatically. Second, since it already exists for the extension phase, KV-Runahead is easy to implement. We further propose context-level load-balancing to handle uneven KV-cache generation (due to the causal attention) and to optimize TTFT. Compared with an existing parallelization scheme such as tensor or sequential parallelization where keys and values are locally generated and exchanged via all-gather collectives, our experimental results demonstrate that KV-Runahead can offer over 1.4× and 1.6× speedups for Llama 7B and Falcon 7B respectively.
Sparse Inducing Points in Deep Gaussian Processes: Enhancing Modeling with Denoising Diffusion Variational Inference
Authors: JIAN XU; Delu Zeng; John Paisley
Venue: ICML 2024 (ICML 2024 Oral)

Abstract: Deep Gaussian processes (DGPs) provide a robust paradigm in Bayesian deep learning. In DGPs, a set of sparse integration locations called inducing points are selected to approximate the posterior distribution of the model. This is done to reduce computational complexity and improve model efficiency. However, inferring the posterior distribution of inducing points is not straightforward. Traditional variational inference techniques methods to approximate the posterior often leads to significant bias. To address this issue, we propose an alternative named Denoising Diffusion Variational Inference (DDVI) that utilizes a denoising diffusion stochastic differential equation (SDE) for generating posterior samples of inducing variables. We refer to the score matching method in the denoising diffusion model to approximate challenging score functions using a neural network. Furthermore, by combining classical mathematical theory of SDE with the minimization of KL divergence between the approximate and true processes, we propose a novel explicit variational lower bound for the marginal likelihood function of DGP. Through extensive experiments on various datasets and comparisons with baseline methods, we empirically demonstrate the effectiveness of the DDVI method in posterior inference of inducing points for DGP models.
Towards Global Optimality for Practical Average Reward Reinforcement Learning without Mixing Time Oracles
Authors: Bhrij Patel; Wesley A Suttle; Alec Koppel; Vaneet Aggarwal; Brian M. Sadler; Dinesh Manocha; Amrit Bedi
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: In the context of average-reward reinforcement learning, the requirement for oracle knowledge of the mixing time, a measure of the duration a Markov chain under a fixed policy needs to achieve its stationary distribution, poses a significant challenge for the global convergence of policy gradient methods. This requirement is particularly problematic due to the difficulty and expense of estimating mixing time in environments with large state spaces, leading to the necessity of impractically long trajectories for effective gradient estimation in practical applications. To address this limitation, we consider the Multi-level Actor-Critic (MAC) framework, which incorporates a Multi-level Monte-Carlo (MLMC) gradient estimator. With our approach, we effectively alleviate the dependency on mixing time knowledge, a first for average-reward MDPs global convergence. Furthermore, our approach exhibits the tightest available dependence of $\mathcal{O}(\sqrt{\tau_{mix}})$ known from prior work. With a 2D grid world goal-reaching navigation experiment, we demonstrate that MAC outperforms the existing state-of-the-art policy gradient-based method for average reward settings.
How to Escape Sharp Minima with Random Perturbations
Authors: Kwangjun Ahn; Ali Jadbabaie; Suvrit Sra
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Modern machine learning applications have witnessed the remarkable success of optimization algorithms that are designed to find flat minima. Motivated by this design choice, we undertake a formal study that (i) formulates the notion of flat minima, and (ii) studies the complexity of finding them. Specifically, we adopt the trace of the Hessian of the cost function as a measure of flatness, and use it to formally define the notion of approximate flat minima. Under this notion, we then analyze algorithms that find approximate flat minima efficiently. For general cost functions, we discuss a gradient-based algorithm that finds an approximate flat local minimum efficiently. The main component of the algorithm is to use gradients computed from randomly perturbed iterates to estimate a direction that leads to flatter minima. For the setting where the cost function is an empirical risk over training data, we present a faster algorithm that is inspired by a recently proposed practical algorithm called sharpness-aware minimization, supporting its success in practice.
Enhancing Trajectory Prediction through Self-Supervised Waypoint Distortion Prediction
Authors: Pranav singh chib; Pravendra Singh
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Trajectory prediction is an important task that involves modeling the indeterminate nature of agents to forecast future trajectories given the observed trajectory sequences. The task of predicting trajectories poses significant challenges, as agents not only move individually through time but also interact spatially. The learning of complex spatio-temporal representations stands as a fundamental challenge in trajectory prediction. To this end, we propose a novel approach called SSWDP (Self-Supervised Waypoint Distortion Prediction). We propose a simple yet highly effective self-supervised task of predicting distortion present in the observed trajectories to improve the representation learning of the model. Our approach can complement existing trajectory prediction methods. The experimental results highlight a significant improvement with relative percentage differences of 22.7%/38.9%, 33.8%/36.4%, and 16.60%/23.20% in ADE/FDE for the NBA, TrajNet++, and ETH-UCY datasets, respectively, compared to the baseline methods. Our approach also demonstrates a significant improvement over baseline methods with relative percentage differences of 76.8%/82.5% and 61.0%/36.1% in ADE/FDE for TrajNet++ and NBA datasets in distorted environments, respectively.
On the Generalization of Equivariant Graph Neural Networks
Authors: Rafal Karczewski; Amauri H Souza; Vikas Garg
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: $E(n)$-Equivariant Graph Neural Networks (EGNNs) are among the most widely used and successful models for representation learning on geometric graphs (e.g., 3D molecules). However, while the expressivity of EGNNs has been explored in terms of geometric variants of the Weisfeiler-Leman isomorphism test, characterizing their generalization capability remains open. In this work, we establish the first generalization bound for EGNNs. Our bound depicts a dependence on the weighted sum of logarithms of the spectral norms of the weight matrices (EGNN parameters). In addition, our main result reveals interesting novel insights: $i$) the spectral norms of the initial layers may impact generalization more than the final ones; $ii$) $\varepsilon$-normalization is beneficial to generalization --- confirming prior empirical evidence. We leverage these insights to introduce a spectral norm regularizer tailored to EGNNs. Experiments on real-world datasets substantiate our analysis, demonstrating a high correlation between theoretical and empirical generalization gaps and the effectiveness of the proposed regularization scheme.