GenAI4ELab/papercli-papers huggingface dataset:
Interplay of ROC and Precision-Recall AUCs: Theoretical Limits and Practical Implications in Binary Classification
Authors: Martin Mihelich; François Castagnos; Charles Dognin
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: In this paper, we present two key theorems that should have significant implications for machine learning practitioners working with binary classification models. The first theorem provides a formula to calculate the maximum and minimum Precision-Recall AUC ($AUC_{PR}$) for a fixed Receiver Operating Characteristic AUC ($AUC_{ROC}$), demonstrating the variability of $AUC_{PR}$ even with a high $AUC_{ROC}$. This is particularly relevant for imbalanced datasets, where a good $AUC_{ROC}$ does not necessarily imply a high $AUC_{PR}$. The second theorem inversely establishes the bounds of $AUC_{ROC}$ given a fixed $AUC_{PR}$. Our findings highlight that in certain situations, especially for imbalanced datasets, it is more informative to prioritize $AUC_{PR}$ over $AUC_{ROC}$. Additionally, we introduce a method to determine when a higher $AUC_{ROC}$ in one model implies a higher $AUC_{PR}$ in another and vice versa, streamlining the model evaluation process.
Promptbreeder: Self-Referential Self-Improvement via Prompt Evolution
Authors: Chrisantha Fernando; Dylan Sunil Banarse; Henryk Michalewski; Simon Osindero; Tim Rocktäschel
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Popular prompt strategies like Chain-of-Thought Prompting can dramatically improve the reasoning abilities of Large Language Models (LLMs) in various domains. However, such hand-crafted prompt-strategies are often sub-optimal. In this paper, we present Promptbreeder, a general-purpose self-referential self-improvement mechanism that evolves and adapts prompts for a given domain. Driven by an LLM, Promptbreeder mutates a population of task-prompts, evaluates them for fitness on a training set, and repeats this process over multiple generations to evolve task-prompts. Crucially, the mutation of these task-prompts is governed by mutation-prompts that the LLM generates and improves throughout evolution in a self-referential way. That is, Promptbreeder is not just improving task-prompts, but it is also improving the mutation-prompts that improve these task-prompts. Promptbreeder outperforms state-of-the-art prompt strategies such as Chain-of-Thought and Plan-and-Solve Prompting on commonly used arithmetic and commonsense reasoning benchmarks. Furthermore, Promptbreeder is able to evolve intricate task-prompts for the challenging problem of hate speech classification.
Learning-Rate-Free Stochastic Optimization over Riemannian Manifolds
Authors: Daniel Dodd; Louis Sharrock; Christopher Nemeth
Venue: ICML 2024 (ICML 2024 Spotlight)

Abstract: In recent years, interest in gradient-based optimization over Riemannian manifolds has surged. However, a significant challenge lies in the reliance on hyperparameters, especially the learning rate, which requires meticulous tuning by practitioners to ensure convergence at a suitable rate. In this work, we introduce innovative learning-rate-free algorithms for stochastic optimization over Riemannian manifolds, eliminating the need for hand-tuning and providing a more robust and user-friendly approach. We establish high probability convergence guarantees that are optimal, up to logarithmic factors, compared to the best-known optimally tuned rate in the deterministic setting. Our approach is validated through numerical experiments, demonstrating competitive performance against learning-rate-dependent algorithms.
EquiPocket: an E(3)-Equivariant Geometric Graph Neural Network for Ligand Binding Site Prediction
Authors: yang zhang; Zhewei Wei; Ye Yuan; Chongxuan Li; Wenbing Huang
Venue: ICML 2024 (ICML 2024 Oral)

Abstract: Predicting the binding sites of target proteins plays a fundamental role in drug discovery. Most existing deep-learning methods consider a protein as a 3D image by spatially clustering its atoms into voxels and then feed the voxelized protein into a 3D CNN for prediction. However, the CNN-based methods encounter several critical issues: 1) defective in representing irregular protein structures; 2) sensitive to rotations; 3) insufficient to characterize the protein surface; 4) unaware of protein size shift. To address the above issues, this work proposes EquiPocket, an E(3)-equivariant Graph Neural Network (GNN) for binding site prediction, which comprises three modules: the first one to extract local geometric information for each surface atom, the second one to model both the chemical and spatial structure of protein and the last one to capture the geometry of the surface via equivariant message passing over the surface atoms. We further propose a dense attention output layer to alleviate the effect incurred by variable protein size. Extensive experiments on several representative benchmarks demonstrate the superiority of our framework to the state-of-the-art methods.
Differentially Private Bias-Term Fine-tuning of Foundation Models
Authors: Zhiqi Bu; Yu-Xiang Wang; Sheng Zha; George Karypis
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We study the problem of differentially private (DP) fine-tuning of large pre-trained models — a recent privacy-preserving approach suitable for solving downstream tasks with sensitive data. Existing work has demonstrated that high accuracy is possible under strong privacy constraint, yet requires significant computational overhead or modifications to the network architecture. We propose differentially private bias-term fine-tuning (DP-BiTFiT), which matches the state-of-the-art accuracy for DP algorithms and the efficiency of the standard BiTFiT. DP-BiTFiT is model agnostic (not modifying the network architecture), parameter efficient (only training about 0.1% of the parameters), and computation efficient (almost removing the overhead caused by DP, in both the time and space complexity). On a wide range of tasks, DP-BiTFiT is 2 - 30X faster and uses 2 - 8X less memory than DP full fine-tuning, even faster than the standard full fine-tuning. This amazing efficiency enables us to conduct DP fine-tuning on language and vision tasks with long-sequence texts and high-resolution images, which were computationally difficult using existing methods.
Eureka-Moments in Transformers: Multi-Step Tasks Reveal Softmax Induced Optimization Problems
Authors: David T Hoffmann; Simon Schrodi; Jelena Bratulić; Nadine Behrmann; Volker Fischer; Thomas Brox
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: In this work, we study rapid improvements of the training loss in transformers when being confronted with multi-step decision tasks. We found that transformers struggle to learn the intermediate task and both training and validation loss saturate for hundreds of epochs. When transformers finally learn the intermediate task, they do this rapidly and unexpectedly. We call these abrupt improvements Eureka-moments, since the transformer appears to suddenly learn a previously incomprehensible concept. We designed synthetic tasks to study the problem in detail, but the leaps in performance can be observed also for language modeling and in-context learning (ICL). We suspect that these abrupt transitions are caused by the multi-step nature of these tasks. Indeed, we find connections and show that ways to improve on the synthetic multi-step tasks can be used to improve the training of language modeling and ICL. Using the synthetic data we trace the problem back to the Softmax function in the self-attention block of transformers and show ways to alleviate the problem. These fixes reduce the required number of training steps, lead to higher likelihood to learn the intermediate task, to higher final accuracy and training becomes more robust to hyper-parameters.
Straight-Through Meets Sparse Recovery: the Support Exploration Algorithm
Authors: Mimoun Mohamed; Francois Malgouyres; Valentin Emiya; Caroline Chaux
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The *straight-through estimator* (STE) is commonly used to optimize quantized neural networks, yet its contexts of effective performance are still unclear despite empirical successes. To make a step forward in this comprehension, we apply STE to a well-understood problem: *sparse support recovery*. We introduce the *Support Exploration Algorithm* (SEA), a novel algorithm promoting sparsity, and we analyze its performance in support recovery (a.k.a. model selection) problems. SEA explores more supports than the state-of-the-art, leading to superior performance in experiments, especially when the columns of $A$ are strongly coherent. The theoretical analysis considers recovery guarantees when the linear measurements matrix $A$ satisfies the *Restricted Isometry Property* (RIP). The sufficient conditions of recovery are comparable but more stringent than those of the state-of-the-art in sparse support recovery. Their significance lies mainly in their applicability to an instance of the STE.
Fast Text-to-3D-Aware Face Generation and Manipulation via Direct Cross-modal Mapping and Geometric Regularization
Authors: Jinlu Zhang; Yiyi Zhou; Qiancheng Zheng; Xiaoxiong Du; Gen Luo; Jun Peng; Xiaoshuai Sun; Rongrong Ji
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Text-to-3D-aware face (T3D Face) generation and manipulation is an emerging research hot spot in machine learning, which still suffers from low efficiency and poor quality. In this paper, we propose an ***E**nd-to-End **E**fficient and **E**ffective* network for fast and accurate T3D face generation and manipulation, termed $E^3$-FaceNet. Different from existing complex generation paradigms, $E^3$-FaceNet resorts to a direct mapping from text instructions to 3D-aware visual space. We introduce a novel *Style Code Enhancer* to enhance cross-modal semantic alignment, alongside an innovative *Geometric Regularization* objective to maintain consistency across multi-view generations. Extensive experiments on three benchmark datasets demonstrate that $E^3$-FaceNet can not only achieve picture-like 3D face generation and manipulation, but also improve inference speed by orders of magnitudes. For instance, compared with Latent3D, $E^3$-FaceNet speeds up the five-view generations by almost 470 times, while still exceeding in generation quality. Our code is released at <https://github.com/Aria-Zhangjl/E3-FaceNet>.
Weakly-Supervised Residual Evidential Learning for Multi-Instance Uncertainty Estimation
Authors: Pei Liu; Luping Ji
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Uncertainty estimation (UE), as an effective means of quantifying predictive uncertainty, is crucial for safe and reliable decision-making, especially in high-risk scenarios. Existing UE schemes usually assume that there are completely-labeled samples to support fully-supervised learning. In practice, however, many UE tasks often have no sufficiently-labeled data to use, such as the Multiple Instance Learning (MIL) with only weak instance annotations. To bridge this gap, this paper, for the first time, addresses the weakly-supervised issue of *Multi-Instance UE* (MIUE) and proposes a new baseline scheme, *Multi-Instance Residual Evidential Learning* (MIREL). Particularly, at the fine-grained instance UE with only weak supervision, we derive a multi-instance residual operator through the Fundamental Theorem of Symmetric Functions. On this operator derivation, we further propose MIREL to jointly model the high-order predictive distribution at bag and instance levels for MIUE. Extensive experiments empirically demonstrate that our MIREL not only could often make existing MIL networks perform better in MIUE, but also could surpass representative UE methods by large margins, especially in instance-level UE tasks. Our source code is available at https://github.com/liupei101/MIREL.
Towards Generalization beyond Pointwise Learning: A Unified Information-theoretic Perspective
Authors: Yuxin Dong; Tieliang Gong; Hong Chen; Zhongjiang He; Mengxiang Li; Shuangyong Song; Chen Li
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The recent surge in contrastive learning has intensified the interest in understanding the generalization of non-pointwise learning paradigms. While information-theoretic analysis achieves remarkable success in characterizing the generalization behavior of learning algorithms, its applicability is largely confined to pointwise learning, with extensions to the simplest pairwise settings remaining unexplored due to the challenges of non-i.i.d losses and dimensionality explosion. In this paper, we develop the first series of information-theoretic bounds extending beyond pointwise scenarios, encompassing pointwise, pairwise, triplet, quadruplet, and higher-order scenarios, all within a unified framework. Specifically, our hypothesis-based bounds elucidate the generalization behavior of iterative and noisy learning algorithms via gradient covariance analysis, and our prediction-based bounds accurately estimate the generalization gap with computationally tractable low-dimensional information metrics. Comprehensive numerical studies then demonstrate the effectiveness of our bounds in capturing the generalization dynamics across diverse learning scenarios.
Spider: A Unified Framework for Context-dependent Concept Segmentation
Authors: Xiaoqi Zhao; Youwei Pang; Wei Ji; Baicheng Sheng; Jiaming Zuo; Lihe Zhang; Huchuan Lu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Different from the context-independent (CI) concepts such as human, car, and airplane, context-dependent (CD) concepts require higher visual understanding ability, such as camouflaged object and medical lesion. Despite the rapid advance of many CD understanding tasks in respective branches, the isolated evolution leads to their limited cross-domain generalisation and repetitive technique innovation. Since there is a strong coupling relationship between foreground and background context in CD tasks, existing methods require to train separate models in their focused domains. This restricts their real-world CD concept understanding towards artificial general intelligence (AGI). We propose a unified model with a single set of parameters, Spider, which only needs to be trained once. With the help of the proposed concept filter driven by the image-mask group prompt, Spider is able to understand and distinguish diverse strong context-dependent concepts to accurately capture the Prompter's intention. Without bells and whistles, Spider significantly outperforms the state-of-the-art specialized models in 8 different context-dependent segmentation tasks, including 4 natural scenes (salient, camouflaged, and transparent objects and shadow) and 4 medical lesions (COVID-19, polyp, breast, and skin lesion with color colonoscopy, CT, ultrasound, and dermoscopy modalities). Besides, Spider shows obvious advantages in continuous learning. It can easily complete the training of new tasks by fine-tuning parameters less than 1% and bring a tolerable performance degradation of less than 5% for all old tasks. The source code will be publicly available at https://github.com/Xiaoqi-Zhao-DLUT/Spider-UniCDSeg.
CaM: Cache Merging for Memory-efficient LLMs Inference
Authors: Yuxin Zhang; Yuxuan Du; Gen Luo; Yunshan Zhong; Zhenyu Zhang; Shiwei Liu; Rongrong Ji
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Despite the exceptional performance of Large Language Models (LLMs), the substantial volume of key-value (KV) pairs cached during inference presents a barrier to their efficient deployment. To ameliorate this, recent works have aimed to selectively eliminate these caches, informed by the attention scores of associated tokens. However, such cache eviction invariably leads to output perturbation, regardless of the token choice. This perturbation escalates with the compression ratio, which can precipitate a marked deterioration in LLM inference performance. This paper introduces Cache Merging (CaM) as a solution to mitigate this challenge. CaM adaptively merges to-be-evicted caches into the remaining ones, employing a novel sampling strategy governed by the prominence of attention scores within discarded locations. In this manner, CaM enables memory-efficient LLMs to preserve critical token information, even obviating the need to maintain their corresponding caches. Extensive experiments utilizing LLaMA, OPT, and GPT-NeoX across various benchmarks corroborate CaM's proficiency in bolstering the performance of memory-efficient LLMs. Code is released at https://github.com/zyxxmu/cam.
Vague Prototype-Oriented Diffusion Model for Multi-Class Anomaly Detection
Authors: Yuxin Li; Yaoxuan Feng; Bo Chen; Wenchao Chen; Yubiao Wang; Xinyue Hu; Baolin Sun; Chunhui Qu; Mingyuan Zhou
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Multi-class unsupervised anomaly detection aims to create a unified model for identifying anomalies in objects from multiple classes when only normal data is available. In such a challenging setting, widely used reconstruction-based networks persistently grapple with the "identical shortcut" problem, wherein the infiltration of abnormal information from the condition biases the output towards an anomalous distribution. In response to this critical challenge, we introduce a Vague Prototype-Oriented Diffusion Model (VPDM) that extracts only fundamental information from the condition to prevent the occurrence of the "identical shortcut" problem from the input layer. This model leverages prototypes that contain only vague information about the target as the initial condition. Subsequently, a novel conditional diffusion model is introduced to incrementally enhance details based on vague conditions. Finally, a Vague Prototype-Oriented Optimal Transport (VPOT) method is proposed to provide more accurate information about conditions. All these components are seamlessly integrated into a unified optimization objective. The effectiveness of our approach is demonstrated across diverse datasets, including the MVTec, VisA, and MPDD benchmarks, achieving state-of-the-art results.
Measures of diversity and space-filling designs for categorical data
Authors: Cedric Malherbe; Emilio Domínguez-Sánchez; Merwan Barlier; Igor Colin; Haitham Bou Ammar; Tom Diethe
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Selecting a small subset of items that represent the diversity of a larger population lies at the heart of many data analysis and machine learning applications. However, when it comes to items described by discrete features, the lack of natural ordering and the combinatorial nature of the search space pose significant challenges to the current selection techniques and make existing methods ill-suited. In this paper, we propose to make a step in that direction by proposing novel methods to select subsets of diverse categorical data based on the advances in combinatorial optimization. First, we start to cast the subset selection problem through the lens of the optimization of three diversity metrics. We then provide novel bounds for this problem and present exact solvers that unfortunately come with a high computational cost. To overcome this bottleneck, we go on and show how to employ tools from linear programming and submodular optimization by introducing two computationally plausible methods that still present approximation guarantees about the diversity metrics. Finally, a numerical assessment is provided to illustrate the potential of the designs with respect to state-of-the-art methods.
Mastering Zero-Shot Interactions in Cooperative and Competitive Simultaneous Games
Authors: Yannik Mahlau; Frederik Schubert; Bodo Rosenhahn
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: The combination of self-play and planning has achieved great successes in sequential games, for instance in Chess and Go. However, adapting algorithms such as AlphaZero to simultaneous games poses a new challenge. In these games, missing information about concurrent actions of other agents is a limiting factor as they may select different Nash equilibria or do not play optimally at all. Thus, it is vital to model the behavior of the other agents when interacting with them in simultaneous games. To this end, we propose Albatross: AlphaZero for Learning Bounded-rational Agents and Temperature-based Response Optimization using Simulated Self-play. Albatross learns to play the novel equilibrium concept of a Smooth Best Response Logit Equilibrium (SBRLE), which enables cooperation and competition with agents of any playing strength. We perform an extensive evaluation of Albatross on a set of cooperative and competitive simultaneous perfect-information games. In contrast to AlphaZero, Albatross is able to exploit weak agents in the competitive game of Battlesnake. Additionally, it yields an improvement of 37.6% compared to previous state of the art in the cooperative Overcooked benchmark.
PGODE: Towards High-quality System Dynamics Modeling
Authors: Xiao Luo; Yiyang Gu; Huiyu Jiang; Hang Zhou; Jinsheng Huang; Wei Ju; Zhiping Xiao; Ming Zhang; Yizhou Sun
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: This paper studies the problem of modeling multi-agent dynamical systems, where agents could interact mutually to influence their behaviors. Recent research predominantly uses geometric graphs to depict these mutual interactions, which are then captured by powerful graph neural networks (GNNs). However, predicting interacting dynamics in challenging scenarios such as out-of-distribution shift and complicated underlying rules remains unsolved. In this paper, we propose a new approach named Prototypical Graph ODE (PGODE) to address the problem. The core of PGODE is to incorporate prototype decomposition from contextual knowledge into a continuous graph ODE framework. Specifically, PGODE employs representation disentanglement and system parameters to extract both object-level and system-level contexts from historical trajectories, which allows us to explicitly model their independent influence and thus enhances the generalization capability under system changes. Then, we integrate these disentangled latent representations into a graph ODE model, which determines a combination of various interacting prototypes for enhanced model expressivity. The entire model is optimized using an end-to-end variational inference framework to maximize the likelihood. Extensive experiments in both in-distribution and out-of-distribution settings validate the superiority of PGODE compared to various baselines.
StableSSM: Alleviating the Curse of Memory in State-space Models through Stable Reparameterization
Authors: Shida Wang; Qianxiao Li
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: In this paper, we investigate the long-term memory learning capabilities of state-space models (SSMs) from the perspective of parameterization. We prove that state-space models without any reparameterization exhibit a memory limitation similar to that of traditional RNNs: the target relationships that can be stably approximated by state-space models must have an exponential decaying memory. Our analysis identifies this ``curse of memory'' as a result of the recurrent weights converging to a stability boundary, suggesting that a reparameterization technique can be effective. To this end, we introduce a class of reparameterization techniques for SSMs that effectively lift its memory limitations. Besides improving approximation capabilities, we further illustrate that a principled choice of reparameterization scheme can also enhance optimization stability. We validate our findings using synthetic datasets, language models and image classifications.