GenAI4ELab/papercli-papers huggingface dataset:
Mitigating Oversmoothing Through Reverse Process of GNNs for Heterophilic Graphs
Authors: MoonJeong Park; Jaeseung Heo; Dongwoo Kim
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Graph Neural Network (GNN) resembles the diffusion process, leading to the over-smoothing of learned representations when stacking many layers. Hence, the reverse process of message passing can produce the distinguishable node representations by inverting the forward message propagation. The distinguishable representations can help us to better classify neighboring nodes with different labels, such as in heterophilic graphs. In this work, we apply the design principle of the reverse process to the three variants of the GNNs. Through the experiments on heterophilic graph data, where adjacent nodes need to have different representations for successful classification, we show that the reverse process significantly improves the prediction performance in many cases. Additional analysis reveals that the reverse mechanism can mitigate the over-smoothing over hundreds of layers. Our code is available at https://github.com/ml-postech/reverse-gnn.
Interpreting Equivariant Representations
Authors: Andreas Abildtrup Hansen; Anna Calissano; Aasa Feragen
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Latent representations are extensively used for tasks like visualization, interpolation, or feature extraction in deep learning models. This paper demonstrates the importance of considering the inductive bias imposed by an equivariant model when using latent representations as neglecting these biases can lead to decreased performance in downstream tasks. We propose principles for choosing invariant projections of latent representations and show their effectiveness in two examples: A permutation equivariant variational auto-encoder for molecular graph generation, where an invariant projection can be designed to maintain information without loss, and for a rotation-equivariant representation in image classification, where random invariant projections proves to retain a high degree of information. In both cases, the analysis of invariant latent representations proves superior to their equivariant counterparts. Finally, we illustrate that the phenomena documented here for equivariant neural networks have counterparts in standard neural networks where invariance is encouraged via augmentation.
Unsupervised Concept Discovery Mitigates Spurious Correlations
Authors: Md Rifat Arefin; Yan Zhang; Aristide Baratin; Francesco Locatello; Irina Rish; Dianbo Liu; Kenji Kawaguchi
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Models prone to spurious correlations in training data often produce brittle predictions and introduce unintended biases. Addressing this challenge typically involves methods relying on prior knowledge and group annotation to remove spurious correlations, which may not be readily available in many applications. In this paper, we establish a novel connection between unsupervised object-centric learning and mitigation of spurious correlations. Instead of directly inferring subgroups with varying correlations with labels, our approach focuses on discovering concepts: discrete ideas that are shared across input samples. Leveraging existing object-centric representation learning, we introduce CoBalT: a concept balancing technique that effectively mitigates spurious correlations without requiring human labeling of subgroups. Evaluation across the benchmark datasets for sub-population shifts demonstrate superior or competitive performance compared state-of-the-art baselines, without the need for group annotation. Code is available at https://github.com/rarefin/CoBalT
CHAI: Clustered Head Attention for Efficient LLM Inference
Authors: Saurabh Agarwal; Bilge Acun; Basil Hosmer; Mostafa Elhoushi; Yejin Lee; Shivaram Venkataraman; Dimitris Papailiopoulos; Carole-Jean Wu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Large Language Models (LLMs) with hundreds of billions of parameters have transformed the field of machine learning. However, serving these models at inference time is both compute and memory intensive, where a single request can require multiple GPUs and tens of Gigabytes of memory. Multi-head attention is one of the key components of LLMs, which can for over 50% of LLMs memory and compute requirement. We observe that there is a high amount of redundancy across heads on which tokens they pay attention to. Based on this insight, we propose Clustered HeadAttention ( CHAI ). CHAI combines heads with a high amount of correlation for self-attention at runtime, thus reducing both memory and compute. In our experiments, we show that CHAI is able to reduce the memory requirements for storing K,V cache by up to 21.4% and inference time latency by up to 1.73× without any fine-tuning required. CHAI achieves this with a maximum 3.2% deviation in accuracy across 3 different models (i.e. OPT-66B, LLAMA-7B, LLAMA-33B) and 5 different evaluation datasets.
On the Expressive Power of Spectral Invariant Graph Neural Networks
Authors: Bohang Zhang; Lingxiao Zhao; Haggai Maron
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Incorporating spectral information to enhance Graph Neural Networks (GNNs) has shown promising results but raises a fundamental challenge due to the inherent ambiguity of eigenvectors. Various architectures have been proposed to address this ambiguity, referred to as spectral invariant architectures. Notable examples include GNNs and Graph Transformers that use spectral distances, spectral projection matrices, or other invariant spectral features. However, the potential expressive power of these spectral invariant architectures remains largely unclear. The goal of this work is to gain a deep theoretical understanding of the expressive power obtainable when using spectral features. We first introduce a novel message-passing framework for designing spectral invariant GNNs, called Eigenspace Projection GNN (EPNN). Our comprehensive analysis shows that EPNN essentially unifies all prior spectral invariant architectures, in that they are either strictly less expressive or equivalent to EPNN. A fine-grained expressiveness hierarchy among different architectures is also established. On the other hand, we present a surprising result that EPNN itself is bounded by a recently proposed class of Subgraph GNNs, implying that all these spectral invariant architectures are strictly less expressive than 3-WL. Finally, we demonstrate that these spectral features offer no additional advantage when combined with more expressive GNNs.
Parameter Estimation in DAGs from Incomplete Data via Optimal Transport
Authors: Vy Vo; Trung Le; Long Tung Vuong; He Zhao; Edwin V. Bonilla; Dinh Phung
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Estimating the parameters of a probabilistic directed graphical model from incomplete data is a long-standing challenge. This is because, in the presence of latent variables, both the likelihood function and posterior distribution are intractable without assumptions about structural dependencies or model classes. While existing learning methods are fundamentally based on likelihood maximization, here we offer a new view of the parameter learning problem through the lens of optimal transport. This perspective licenses a general framework that operates on any directed graphs without making unrealistic assumptions on the posterior over the latent variables or resorting to variational approximations. We develop a theoretical framework and support it with extensive empirical evidence demonstrating the versatility and robustness of our approach. Across experiments, we show that not only can our method effectively recover the ground-truth parameters but it also performs comparably or better than competing baselines on downstream applications.
Tuning-free Estimation and Inference of Cumulative Distribution Function under Local Differential Privacy
Authors: Yi Liu; Qirui Hu; Linglong Kong
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We introduce a novel algorithm for estimating Cumulative Distribution Function (CDF) values under Local Differential Privacy (LDP) by exploiting an unexpected connection between LDP and the current status problem, a classical survival data problem in statistics. This connection leads to the development of tools for constrained isotonic estimation based on binary queries. Through mathematical proofs and extensive numerical testing, we demonstrate that our method achieves uniform and $L_2$ error bounds when estimating the entire CDF curve. By employing increasingly dense grids, the error bound can be improved, exhibiting an asymptotic normal distribution of the proposed estimator. Theoretically, we show that the error bound smoothly changes as the number of grids increases relative to the sample size $n$. Computationally, we demonstrate that our constrained isotonic estimator can be efficiently computed deterministically, eliminating the need for hyperparameters or random optimization.
Evolving Subnetwork Training for Large Language Models
Authors: Hanqi Li; Lu Chen; Da Ma; Zijian Wu; Su Zhu; Kai Yu
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Large language models have ushered in a new era of artificial intelligence research. However, their substantial training costs hinder further development and widespread adoption. In this paper, inspired by the redundancy in the parameters of large language models, we propose a novel training paradigm: Evolving Subnetwork Training (EST). EST samples subnetworks from the layers of the large language model and from commonly used modules within each layer, Multi-Head Attention (MHA) and Multi-Layer Perceptron (MLP). By gradually increasing the size of the subnetworks during the training process, EST can save the cost of training. We apply EST to train GPT2 model and TinyLlama model, resulting in 26.7% FLOPs saving for GPT2 and 25.0% for TinyLlama without an increase in loss on the pre-training dataset. Moreover, EST leads to performance improvements in downstream tasks, indicating that it benefits generalization. Additionally, we provide intuitive theoretical studies based on training dynamics and Dropout theory to ensure the feasibility of EST.
Pursuing Overall Welfare in Federated Learning through Sequential Decision Making
Authors: Seok-Ju Hahn; Gi-Soo Kim; Junghye Lee
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: In traditional federated learning, a single global model cannot perform equally well for all clients. Therefore, the need to achieve the *client-level fairness* in federated system has been emphasized, which can be realized by modifying the static aggregation scheme for updating the global model to an adaptive one, in response to the local signals of the participating clients. Our work reveals that existing fairness-aware aggregation strategies can be unified into an online convex optimization framework, in other words, a central server's *sequential decision making* process. To enhance the decision making capability, we propose simple and intuitive improvements for suboptimal designs within existing methods, presenting $\texttt{AAggFF}$. Considering practical requirements, we further subdivide our method tailored for the *cross-device* and the *cross-silo* settings, respectively. Theoretical analyses guarantee sublinear regret upper bounds for both settings: $\mathcal{O}(\sqrt{T \log{K}})$ for the cross-device setting, and $\mathcal{O}(K \log{T})$ for the cross-silo setting, with $K$ clients and $T$ federation rounds. Extensive experiments demonstrate that the federated system equipped with $\texttt{AAggFF}$ achieves better degree of client-level fairness than existing methods in both practical settings.
Knowledge Transfer from Vision Foundation Models for Efficient Training of Small Task-specific Models
Authors: Raviteja Vemulapalli; Hadi Pouransari; Fartash Faghri; Sachin Mehta; Mehrdad Farajtabar; Mohammad Rastegari; Oncel Tuzel
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Vision Foundation Models (VFMs) pretrained on massive datasets exhibit impressive performance on various downstream tasks, especially with limited labeled target data. However, due to their high inference compute cost, these models cannot be deployed for many real-world applications. Motivated by this, we ask the following important question, "How can we leverage the knowledge from a large VFM to train a small task-specific model for a new target task with limited labeled training data?", and propose a simple task-oriented knowledge transfer approach as a highly effective solution to this problem. Our experimental results on five target tasks show that the proposed approach outperforms task-agnostic VFM distillation, web-scale CLIP pretraining, supervised ImageNet pretraining, and self-supervised DINO pretraining by up to 11.6%, 22.1%, 13.7%, and 29.8%, respectively. Furthermore, the proposed approach also demonstrates up to 9x, 4x and 15x reduction in pretraining compute cost when compared to task-agnostic VFM distillation, ImageNet pretraining and DINO pretraining, respectively, while outperforming them. We also show that the dataset used for transferring knowledge has a significant effect on the final target task performance, and introduce a retrieval-augmented knowledge transfer strategy that uses web-scale image retrieval to curate effective transfer sets.
Counterfactual Image Editing
Authors: Yushu Pan; Elias Bareinboim
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Counterfactual image editing is a challenging task within generative AI. The current literature on the topic focuses primarily on changing individual features while being silent about the causal relationships between features, which are present in the real world. In this paper, we first formalize this task through causal language, modeling the causal relationships between latent generative factors and images through a special type of causal model called *augmented structural causal models (ASCMs)*. Second, we show two fundamental impossibility results: (1) counterfactual editing is impossible from i.i.d. image samples and their corresponding labels alone; (2) also, even when the causal relationships between latent generative factors and images are available, no guarantees regarding the output of the generative model can be provided. Third, we propose a relaxation over this hard problem aiming to approximate the non-identifiable target counterfactual distributions while still preserving features the users care about and that are causally consistent with the true generative model, which we call **ctf-consistent estimators**. Finally, we develop an efficient algorithm to generate counterfactual image samples leveraging neural causal models.
Variational Partial Group Convolutions for Input-Aware Partial Equivariance of Rotations and Color-Shifts
Authors: Hyunsu Kim; Yegon Kim; Hongseok Yang; Juho Lee
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Group Equivariant CNNs (G-CNNs) have shown promising efficacy in various tasks, owing to their ability to capture hierarchical features in an equivariant manner. However, their equivariance is fixed to the symmetry of the whole group, limiting adaptability to diverse partial symmetries in real-world datasets, such as limited rotation symmetry of handwritten digit images and limited color-shift symmetry of flower images. Recent efforts address this limitation, one example being Partial G-CNN which restricts the output group space of convolution layers to break full equivariance. However, such an approach still fails to adjust equivariance levels across data. In this paper, we propose a novel approach, Variational Partial G-CNN (VP G-CNN), to capture varying levels of partial equivariance specific to each data instance. VP G-CNN redesigns the distribution of the output group elements to be conditioned on input data, leveraging variational inference to avoid overfitting. This enables the model to adjust its equivariance levels according to the needs of individual data points. Additionally, we address training instability inherent in discrete group equivariance models by redesigning the reparametrizable distribution. We demonstrate the effectiveness of VP G-CNN on both toy and real-world datasets, including MNIST67-180, CIFAR10, ColorMNIST, and Flowers102. Our results show robust performance, even in uncertainty metrics.
SciBench: Evaluating College-Level Scientific Problem-Solving Abilities of Large Language Models
Authors: Xiaoxuan Wang; Ziniu Hu; Pan Lu; Yanqiao Zhu; Jieyu Zhang; Satyen Subramaniam; Arjun R Loomba; Shichang Zhang; Yizhou Sun; Wei Wang
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Most existing Large Language Model (LLM) benchmarks on scientific problem reasoning focus on problems grounded in high-school subjects and are confined to elementary algebraic operations. To systematically examine the reasoning capabilities required for solving complex scientific problems, we introduce an expansive benchmark suite SciBench for LLMs. SciBench contains a carefully curated dataset featuring a range of collegiate-level scientific problems from mathematics, chemistry, and physics domains. Based on the dataset, we conduct an in-depth benchmarking study of representative open-source and proprietary LLMs with various prompting strategies. The results reveal that current LLMs fall short of delivering satisfactory performance, with the best overall score of merely 43.22%. Furthermore, through a detailed user study, we categorize the errors made by LLMs into ten problem-solving abilities. Our analysis indicates that no single prompting strategy significantly outperforms the others and some strategies that demonstrate improvements in certain problem-solving skills could result in declines in other skills. We envision that SciBench will catalyze further developments in the reasoning abilities of LLMs, thereby ultimately contributing to scientific research and discovery.
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers
Authors: Md Shamim Hussain; Mohammed J Zaki; Dharmashankar Subramanian
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Graph transformers typically lack third-order interactions, limiting their geometric understanding which is crucial for tasks like molecular geometry prediction. We propose the Triplet Graph Transformer (TGT) that enables direct communication between pairs within a 3-tuple of nodes via novel triplet attention and aggregation mechanisms. TGT is applied to molecular property prediction by first predicting interatomic distances from 2D graphs and then using these distances for downstream tasks. A novel three-stage training procedure and stochastic inference further improve training efficiency and model performance. Our model achieves new state-of-the-art (SOTA) results on open challenge benchmarks PCQM4Mv2 and OC20 IS2RE. We also obtain SOTA results on QM9, MOLPCBA, and LIT-PCBA molecular property prediction benchmarks via transfer learning. We also demonstrate the generality of TGT with SOTA results on the traveling salesman problem (TSP).
Stochastic Bandits with ReLU Neural Networks
Authors: Kan Xu; Hamsa Bastani; Surbhi Goel; Osbert Bastani
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: We study the stochastic bandit problem with ReLU neural network structure. We show that a $\tilde{O}(\sqrt{T})$ regret guarantee is achievable by considering bandits with one-layer ReLU neural networks; to the best of our knowledge, our work is the first to achieve such a guarantee. In this specific setting, we propose an OFU-ReLU algorithm that can achieve this upper bound. The algorithm first explores randomly until it reaches a *linear* regime, and then implements a UCB-type linear bandit algorithm to balance exploration and exploitation. Our key insight is that we can exploit the piecewise linear structure of ReLU activations and convert the problem into a linear bandit in a transformed feature space, once we learn the parameters of ReLU relatively accurately during the exploration stage. To remove dependence on model parameters, we design an OFU-ReLU+ algorithm based on a batching strategy, which can provide the same theoretical guarantee.
Provable Privacy with Non-Private Pre-Processing
Authors: Yaxi Hu; Amartya Sanyal; Bernhard Schölkopf
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: When analyzing Differentially Private (DP) machine learning pipelines, the potential privacy cost of data-dependent pre-processing is frequently overlooked in privacy accounting. In this work, we propose a general framework to evaluate the additional privacy cost incurred by non-private data-dependent pre-processing algorithms. Our framework establishes upper bounds on the overall privacy guarantees by utilising two new technical notions: a variant of DP termed Smooth DP and the bounded sensitivity of the pre-processing algorithms. In addition to the generic framework, we provide explicit overall privacy guarantees for multiple data-dependent pre-processing algorithms, such as data imputation, quantization, deduplication, standard scaling and PCA, when used in combination with several DP algorithms. Notably, this framework is also simple to implement, allowing direct integration into existing DP pipelines.
Exploring the Benefit of Activation Sparsity in Pre-training
Authors: Zhengyan Zhang; Chaojun Xiao; Qiujieli Qin; Yankai Lin; Zhiyuan Zeng; Xu Han; Zhiyuan Liu; Ruobing Xie; Maosong Sun; Jie Zhou
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: Pre-trained Transformers inherently possess the characteristic of sparse activation, where only a small fraction of the neurons are activated for each token. While sparse activation has been explored through post-training methods, its potential in pre-training remains untapped. In this work, we first study how activation properties change during pre-training. Our examination reveals that Transformers exhibit sparse activation throughout the majority of the pre-training process while the activation correlation keeps evolving as training progresses. Leveraging this observation, we propose Switchable Sparse-Dense Learning (SSD). SSD adaptively switches between the Mixtures-of-Experts (MoE) based sparse training and the conventional dense training during the pre-training process, leveraging the efficiency of sparse training and avoiding the static activation correlation of sparse training. Compared to dense training, SSD achieves comparable performance with identical model size and reduces pre-training costs. Moreover, the models trained with SSD can be directly used as MoE models for sparse inference and achieve the same performance as dense models with up to $2\times$ faster inference speed. Codes are available at https://github.com/thunlp/moefication.
Tilt and Average : Geometric Adjustment of the Last Layer for Recalibration
Authors: Gyusang Cho; Chan-Hyun Youn
Venue: ICML 2024 (ICML 2024 Poster)

Abstract: After the revelation that neural networks tend to produce overconfident predictions, the problem of calibration, which aims to align confidence with accuracy to enhance the reliability of predictions, has gained significant importance. Several solutions based on calibration maps have been proposed to address the problem of recalibrating a trained classifier using additional datasets. In this paper, we offer an algorithm that transforms the weights of the last layer of the classifier, distinct from the calibration-map-based approach. We concentrate on the geometry of the final linear layer, specifically its angular aspect, and adjust the weights of the corresponding layer. We name the method Tilt and Average, and validate the calibration effect empirically and theoretically. Through this, we demonstrate that our approach, in addition to the existing calibration-map-based techniques, can yield improved calibration performance.