mtybilly/Instruct2DS huggingface dataset:
From Stars to Subgraphs: Uplifting Any GNN with Local Structure Awareness
Authors: Wei Jin, Leman Akoglu, Neil Shah Lingxiao Zhao
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Message Passing Neural Networks (MPNNs) are a common type of Graph Neural Network (GNN), in which each node’s representation is computed recursively by aggregating representations (“messages”) from its immediate neighbors akin to a star-shaped pattern. MPNNs are appealing for being efficient and scalable, however their expressiveness is upper-bounded by the 1st-order Weisfeiler-Lehman isomorphism test (1-WL). In response, prior works propose highly expressive models at the cost of scalability and sometimes generalization performance. Our work stands between these two regimes: we introduce a general framework to uplift any MPNN to be more expressive, with limited scalability overhead and greatly improved practical performance. We achieve this by extending local aggregation in MPNNs from star patterns to general subgraph patterns (e.g., k-egonets): in our framework, each node representation is computed as the encoding of a surrounding induced subgraph rather than encoding of immediate neighbors only (i.e. a star). We choose the subgraph encoder to be a GNN (mainly MPNNs, considering scalability) to design a general framework that serves as a wrapper to uplift any GNN. We call our proposed method GNN-AK (GNN As Kernel), as the framework resembles a convolutional neural network by replacing the kernel with
GNNs. Theoretically, we show that our framework is strictly more powerful than 1&2-WL, and is not less powerful than 3-WL. We also design subgraph sampling strategies which greatly reduce memory footprint and improve speed while maintaining performance. Our method sets new state-of-the-art performance by large margins for several well-known graph ML tasks; specifically, 0.08 MAE on ZINC,
74.79% and 86.887% accuracy on CIFAR10 and PATTERN respectively.
iFlood: A Stable and Effective Regularizer
Authors: Zhen WANG, Yaliang Li, Ce Zhang, Jingren Zhou, Bolin Ding Yuexiang Xie
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Various regularization methods have been designed to prevent overfitting of machine learning models. Among them, a surprisingly simple yet effective one, called Flooding, is proposed recently, which directly constrains the training loss on average to stay at a given level. However, our further studies uncover that the design of the loss function of Flooding can lead to a discrepancy between its objective and implementation, and cause the instability issue. To resolve these issues, in this paper, we propose a new regularizer, called individual Flood (denoted as iFlood). With instance-level constraints on training loss, iFlood encourages the trained models to better fit the under-fitted instances while suppressing the confidence on over-fitted ones. We theoretically show that the design of iFlood can be intrinsically connected with removing the noise or bias in training data, which makes it suitable for a variety of applications to improve the generalization performances of learned models. We also theoretically link iFlood to some other regularizers by comparing the inductive biases they introduce. Our experimental results on both image classification and language understanding tasks confirm that models learned with iFlood can stably converge to solutions with better generalization ability, and behave consistently at instance-level.
BadPre: Task-agnostic Backdoor Attacks to Pre-trained NLP Foundation Models
Authors: Yuxian Meng, Xiaofei Sun, Shangwei Guo, Tianwei Zhang, Jiwei Li, Chun Fan Kangjie Chen
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Pre-trained Natural Language Processing (NLP) models, which can be adapted to a variety of downstream language tasks via fine-tuning, highly accelerate the learning progress of NLP models. However, NLP models have been shown to be vulnerable to backdoor attacks. Previous NLP backdoor attacks mainly focus on one specific task. This limitation makes existing solutions less applicable to different NLP models which have been widely used in various tasks.
In this work, we propose BadPre, the first backdoor attack against various downstream models built based on pre-trained NLP models. BadPre can launch trojan attacks against different language tasks with the same trigger.
The key insight of our approach is that downstream models can inherit the security characteristics from the pre-trained models. Specifically, we leverage data posing to the pre-trained NLP models and then inference the downstream models with sentences embedded triggers. Furthermore, to fool backdoor detectors, we design a novel adversarial attack method to generate a more robust trigger.
Experimental results indicate that our approach can effectively attack a wide range of downstream NLP tasks and exhibit significant robustness against backdoor detectors.
Know Your Action Set: Learning Action Relations for Reinforcement Learning
Authors: Norio Kosaka, Kyung-Min Kim, Joseph J Lim Ayush Jain
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Intelligent agents can solve tasks in various ways depending on their available set of actions. However, conventional reinforcement learning (RL) assumes a fixed action set. This work asserts that tasks with varying action sets require reasoning of the relations between the available actions. For instance, taking a nail-action in a repair task is meaningful only if a hammer-action is also available. To learn and utilize such action relations, we propose a novel policy architecture consisting of a graph attention network over the available actions. We show that our model makes informed action decisions by correctly attending to other related actions in both value-based and policy-based RL. Consequently, it outperforms non-relational architectures on applications where the action space often varies, such as recommender systems and physical reasoning with tools and skills. Results and code at https://sites.google.com/view/varyingaction .
On the Optimal Memorization Power of ReLU Neural Networks
Authors: Gilad Yehudai, Ohad Shamir Gal Vardi
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: We study the memorization power of feedforward ReLU neural networks. We show that such networks can memorize any $N$ points that satisfy a mild separability assumption using $\tilde{O}\left(\sqrt{N}\right)$ parameters. Known VC-dimension upper bounds imply that memorizing $N$ samples requires $\Omega(\sqrt{N})$ parameters, and hence our construction is optimal up to logarithmic factors. We also give a generalized construction for networks with depth bounded by $1 \leq L \leq \sqrt{N}$, for memorizing $N$ samples using $\tilde{O}(N/L)$ parameters. This bound is also optimal up to logarithmic factors. Our construction uses weights with large bit complexity. We prove that having such a large bit complexity is both necessary and sufficient for memorization with a sub-linear number of parameters.
Adversarial Unlearning of Backdoors via Implicit Hypergradient
Authors: Si Chen, Won Park, Zhuoqing Mao, Ming Jin, Ruoxi Jia Yi Zeng
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: We propose a minimax formulation for removing backdoors from a given poisoned model based on a small set of clean data. This formulation encompasses much of prior work on backdoor removal. We propose the Implicit Backdoor Adversarial Unlearning (I-BAU) algorithm to solve the minimax. Unlike previous work, which breaks down the minimax into separate inner and outer problems, our algorithm utilizes the implicit hypergradient to account for the interdependence between inner and outer optimization. We theoretically analyze its convergence and the generalizability of the robustness gained by solving minimax on clean data to unseen test data. In our evaluation, we compare I-BAU with six state-of-art backdoor defenses on eleven backdoor attacks over two datasets and various attack settings, including the common setting where the attacker targets one class as well as important but underexplored settings where multiple classes are targeted. I-BAU's performance is comparable to and most often significantly better than the best baseline. Particularly, its performance is more robust to the variation on triggers, attack settings, poison ratio, and clean data size. Moreover, I-BAU requires less computation to take effect; particularly, it is more than $13\times$ faster than the most efficient baseline in the single-target attack setting. Furthermore, it can remain effective in the extreme case where the defender can only access 100 clean samples---a setting where all the baselines fail to produce acceptable results.
Differentiable Expectation-Maximization for Set Representation Learning
Authors: Minyoung Kim
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: We tackle the set2vec problem, the task of extracting a vector representation from an input set comprised of a variable number of feature vectors. Although recent approaches based on self attention such as (Set)Transformers were very successful due to the capability of capturing complex interaction between set elements, the  computational overhead is the well-known downside. The inducing-point attention and the latest optimal transport kernel embedding (OTKE) are promising remedies that attain comparable or better performance with reduced computational cost, by incorporating a fixed number of learnable queries in attention. In this paper we approach the set2vec problem from a completely different perspective. The elements of an input set are considered as i.i.d.~samples from a mixture distribution, and we define our set embedding feed-forward network as the  maximum-a-posterior (MAP) estimate of the mixture which is approximately attained by a few Expectation-Maximization (EM) steps. The whole MAP-EM steps are differentiable operations with a fixed number of mixture parameters, allowing efficient auto-diff back-propagation for any given downstream task. Furthermore, the proposed mixture set data fitting framework allows unsupervised set representation learning naturally via marginal likelihood maximization aka the empirical Bayes. Interestingly, we also find that OTKE can be seen as a special case of our framework, specifically a single-step EM with extra balanced assignment constraints on the E-step. Compared to OTKE, our approach provides more flexible set embedding as well as prior-induced model regularization. We evaluate our approach on various tasks demonstrating improved performance over the state-of-the-arts.
GraphENS: Neighbor-Aware Ego Network Synthesis for Class-Imbalanced Node Classification
Authors: Jaeyun Song, Eunho Yang Joonhyung Park
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: In many real-world node classification scenarios, nodes are highly class-imbalanced, where graph neural networks (GNNs) can be readily biased to major class instances. Albeit existing class imbalance approaches in other domains can alleviate this issue to some extent, they do not consider the impact of message passing between nodes. In this paper, we hypothesize that overfitting to the neighbor sets of minor class due to message passing is a major challenge for class-imbalanced node classification. To tackle this issue, we propose GraphENS, a novel augmentation method that synthesizes the whole ego network for minor class (minor node and its one-hop neighbors) by combining two different ego networks based on their similarity. Additionally, we introduce a saliency-based node mixing method to exploit the abundant class-generic attributes of other nodes while blocking the injection of class-specific features. Our approach consistently outperforms the baselines over multiple node classification benchmark datasets and architectures.
MetaShift: A Dataset of Datasets for Evaluating Contextual Distribution Shifts and Training Conflicts
Authors: James Zou Weixin Liang
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Understanding the performance of machine learning models across diverse data distributions is critically important for reliable applications. Motivated by this, there is a growing focus on curating benchmark datasets that capture distribution shifts. While valuable, the existing benchmarks are limited in that many of them only contain a small number of shifts and they lack systematic annotation about what is different across different shifts. We present MetaShift—a collection of 12,868 sets of natural images across 410 classes—to address this challenge. We leverage the natural heterogeneity of Visual Genome and its annotations to construct MetaShift. The key construction idea is to cluster images using its metadata, which provides context for each image (e.g. “cats with cars” or “cats in bathroom”) that represent distinct data distributions. MetaShift has two important benefits: first, it contains orders of magnitude more natural data shifts than previously available. Second, it provides explicit explanations of what is unique about each of its data sets and a distance score that measures the amount of distribution shift between any two of its data sets. We demonstrate the utility of MetaShift in benchmarking several recent proposals for training models to be robust to data shifts. We find that the simple empirical risk minimization performs the best when shifts are moderate and no method had a systematic advantage for large shifts. We also show how MetaShift can help to visualize conflicts between data subsets during model training.
Learning Weakly-supervised Contrastive Representations
Authors: Tianqin Li, Weixin Liu, Peiyuan Liao, Ruslan Salakhutdinov, Louis-Philippe Morency Yao-Hung Hubert Tsai
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: We argue that a form of the valuable information provided by the auxiliary information is its implied data clustering information. For instance, considering hashtags as auxiliary information, we can hypothesize that an Instagram image will be semantically more similar with the same hashtags. With this intuition, we present a two-stage weakly-supervised contrastive learning approach. The first stage is to cluster data according to its auxiliary information. The second stage is to learn similar representations within the same cluster and dissimilar representations for data from different clusters. Our empirical experiments suggest the following three contributions. First, compared to conventional self-supervised representations, the auxiliary-information-infused representations bring the performance closer to the supervised representations, which use direct downstream labels as supervision signals. Second, our approach performs the best in most cases, when comparing our approach with other baseline representation learning methods that also leverage auxiliary data information. Third, we show that our approach also works well with unsupervised constructed clusters (e.g., no auxiliary information), resulting in a strong unsupervised representation learning approach.
Post-Training Detection of Backdoor Attacks for Two-Class and Multi-Attack Scenarios
Authors: David Miller, George Kesidis Zhen Xiang
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Backdoor attacks (BAs) are an emerging threat to deep neural network classifiers. A victim classifier will predict to an attacker-desired target class whenever a test sample is embedded with the same backdoor pattern (BP) that was used to poison the classifier's training set. Detecting whether a classifier is backdoor attacked is not easy in practice, especially when the defender is, e.g., a downstream user without access to the classifier's training set. This challenge is addressed here by a reverse-engineering defense (RED), which has been shown to yield state-of-the-art performance in several domains. However, existing REDs are not applicable when there are only two classes or when multiple attacks are present. These scenarios are first studied in the current paper, under the practical constraints that the defender neither has access to the classifier's training set nor to supervision from clean reference classifiers trained for the same domain. We propose a detection framework based on BP reverse-engineering and a novel expected transferability (ET) statistic. We show that our ET statistic is effective using the same detection threshold, irrespective of the classification domain, the attack configuration, and the BP reverse-engineering algorithm that is used. The excellent performance of our method is demonstrated on six benchmark datasets. Notably, our detection framework is also applicable to multi-class scenarios with multiple attacks. Code is available at https://github.com/zhenxianglance/2ClassBADetection.
Adversarial Retriever-Ranker for Dense Text Retrieval
Authors: Yeyun Gong, Yelong Shen, Jiancheng Lv, Nan Duan, Weizhu Chen Hang Zhang
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Current dense text retrieval models face two typical challenges. First, it adopts a siamese dual-encoder architecture to encode query and document independently for fast indexing and searching, whereas neglecting the finer-grained term-wise interactions. This results in a sub-optimal recall performance. Second, it highly relies on a negative sampling technique to build up the negative documents in its contrastive loss. To address these challenges, we present Adversarial Retriever-Ranker (AR2), which consists of a dual-encoder retriever plus a cross-encoder ranker. The two models are jointly optimized according to a minimax adversarial objective: the retriever learns to retrieve negative documents to cheat the ranker, while the ranker learns to rank a collection of candidates including both the ground-truth and the retrieved ones, as well as providing progressive direct feedback to the dual-encoder retriever. Through this adversarial game, the retriever gradually produces harder negative documents to train a better ranker, whereas the cross-encoder ranker provides progressive feedback to improve retriever. We evaluate AR2 on three benchmarks. Experimental results show that AR2 consistently and significantly outperforms existing dense retriever methods and achieves new state-of-the-art results on all of them. This includes the improvements on Natural Questions R@5 to 77.9%(+2.1%), TriviaQA R@5 to 78.2%(+1.4), and MS-MARCO MRR@10 to 39.5%(+1.3%). We will make our code, models, and data publicly available.
R4D: Utilizing Reference Objects for Long-Range Distance Estimation
Authors: Tiffany Chen, Maya Kabkab, Ruichi Yu, Longlong Jing, Yurong You, Hang Zhao Yingwei Li
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Estimating the distance of objects is a safety-critical task for autonomous driving. Focusing on short-range objects, existing methods and datasets neglect the equally important long-range objects. In this paper, we introduce a challenging and under-explored task, which we refer to as Long-Range Distance Estimation, as well as two datasets to validate new methods developed for this task. We then proposeR4D, the first framework to accurately estimate the distance of long-range objects by using references with known distances in the scene. Drawing inspiration from human perception, R4D builds a graph by connecting a target object to all references. An edge in the graph encodes the relative distance information between a pair of target and reference objects. An attention module is then used to weigh the importance of reference objects and combine them into one target object distance prediction. Experiments on the two proposed datasets demonstrate the effectiveness and robustness of R4D by showing significant improvements compared to existing baselines. We’re looking to make the proposed dataset, Waymo OpenDataset - Long-Range Labels, available publicly at waymo.com/open/download.
Provably convergent quasistatic dynamics for mean-field two-player zero-sum games
Authors: Lexing Ying Chao Ma
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: In this paper, we study the problem of finding mixed Nash equilibrium for mean-field two-player zero-sum games. Solving this problem requires optimizing over two probability distributions. We consider a quasistatic Wasserstein gradient flow dynamics in which one probability distribution follows the Wasserstein gradient flow, while the other one is always at the equilibrium. Theoretical analysis are conducted on this dynamics, showing its convergence to the mixed Nash equilibrium under mild conditions. Inspired by the continuous dynamics of probability distributions, we derive a quasistatic Langevin gradient descent method with inner-outer iterations, and test the method on different problems, including training mixture of GANs.
$\pi$BO: Augmenting Acquisition Functions with User Beliefs for Bayesian Optimization
Authors: Danny Stoll, Artur Souza, Marius Lindauer, Frank Hutter, Luigi Nardi Carl Hvarfner
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Bayesian optimization (BO) has become an established framework and popular tool for hyperparameter optimization (HPO) of machine learning (ML) algorithms. While known for its sample-efficiency, vanilla BO can not utilize readily available prior beliefs the practitioner has on the potential location of the optimum.  Thus, BO disregards a valuable source of information, reducing its appeal to ML practitioners. To address this issue, we propose $\pi$BO, an acquisition function generalization which incorporates prior beliefs about the location of the optimum in the form of a probability distribution, provided by the user. In contrast to previous approaches, $\pi$BO is conceptually simple and can easily be integrated with existing libraries and many acquisition functions. We provide regret bounds when $\pi$BO is applied to the common Expected Improvement acquisition function and prove convergence at regular rates independently of the prior. Further, our experiments show that $\pi$BO outperforms competing approaches across a wide suite of benchmarks and prior characteristics. We also demonstrate that $\pi$BO improves on the state-of-the-art performance for a popular deep learning task, with a $12.5\times$ time-to-accuracy speedup over prominent BO approaches.
NeuPL: Neural Population Learning
Authors: Luke Marris, Daniel Hennes, Josh Merel, Nicolas Heess, Thore Graepel Siqi Liu
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Learning in strategy games (e.g. StarCraft, poker) requires the discovery of diverse policies. This is often achieved by iteratively training new policies against existing ones, growing a policy population that is robust to exploit. This iterative approach suffers from two issues in real-world games: a) under finite budget, approximate best-response operators at each iteration needs truncating, resulting in under-trained good-responses populating the population; b) repeated learning of basic skills at each iteration is wasteful and becomes intractable in the presence of increasingly strong opponents. In this work, we propose Neural Population Learning (NeuPL) as a solution to both issues. NeuPL offers convergence guarantees to a population of best-responses under mild assumptions. By representing a population of policies within a single conditional model, NeuPL enables transfer learning across policies. Empirically, we show the generality, improved performance and efficiency of NeuPL across several test domains. Most interestingly, we show that novel strategies become more accessible, not less, as the neural population expands.
Meta Discovery: Learning to Discover Novel Classes given Very Limited Data
Authors: Feng Liu, Wenjing Yang, Long Lan, Tongliang Liu, Bo Han, Gang Niu, Mingyuan Zhou, Masashi Sugiyama Haoang Chi
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: In novel class discovery (NCD), we are given labeled data from seen classes and unlabeled data from unseen classes, and we train clustering models for the unseen classes. However, the implicit assumptions behind NCD are still unclear. In this paper, we demystify assumptions behind NCD and find that high-level semantic features should be shared among the seen and unseen classes. Based on this finding, NCD is theoretically solvable under certain assumptions and can be naturally linked to meta-learning that has exactly the same assumption as NCD. Thus, we can empirically solve the NCD problem by meta-learning algorithms after slight modifications. This meta-learning-based methodology significantly reduces the amount of unlabeled data needed for training and makes it more practical, as demonstrated in experiments. The use of very limited data is also justified by the application scenario of NCD: since it is unnatural to label only seen-class data, NCD is sampling instead of labeling in causality. Therefore, unseen-class data should be collected on the way of collecting seen-class data, which is why they are novel and first need to be clustered.
Learning Strides in Convolutional Neural Networks
Authors: Olivier Teboul, David Grangier, Neil Zeghidour Rachid Riad
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Convolutional neural networks typically contain several downsampling operators, such as strided convolutions or pooling layers, that progressively reduce the resolution of intermediate representations. This provides some shift-invariance while reducing the computational complexity of the whole architecture. A critical hyperparameter of such layers is their stride: the integer factor of downsampling. As strides are not differentiable, finding the best configuration either requires cross-validation or discrete optimization (e.g. architecture search), which rapidly become prohibitive as the search space grows exponentially with the number of downsampling layers. Hence, exploring this search space by gradient descent would allow finding better configurations at a lower computational cost. This work introduces DiffStride, the first downsampling layer with learnable strides. Our layer learns the size of a cropping mask in the Fourier domain, that effectively performs resizing in a differentiable way. Experiments on audio and image classification show the generality and effectiveness of our solution: we use DiffStride as a drop-in replacement to standard downsampling layers and outperform them. In particular, we show that introducing our layer into a ResNet-18 architecture allows keeping consistent high performance on CIFAR10, CIFAR100 and ImageNet even when training starts from poor random stride configurations. Moreover, formulating strides as learnable variables allows us to introduce a regularization term that controls the computational complexity of the architecture. We show how this regularization allows trading off accuracy for efficiency on ImageNet.
PEARL: Data Synthesis via Private Embeddings and Adversarial Reconstruction Learning
Authors: Tsubasa Takahashi, Michihiko Ueno Seng Pei Liew
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: We propose a new framework of synthesizing data using deep generative models in a differentially private manner.
Within our framework, sensitive data are sanitized with rigorous privacy guarantees in a one-shot fashion, such that training deep generative models is possible without re-using the original data.
Hence, no extra privacy costs or model constraints are incurred, in contrast to popular gradient sanitization approaches, which, among other issues, cause degradation in privacy guarantees as the training iteration increases.
We demonstrate a realization of our framework by making use of the characteristic function and an adversarial re-weighting objective, which are of independent interest as well.
Our proposal has theoretical guarantees of performance, and empirical evaluations on multiple datasets show that our approach outperforms other methods at reasonable levels of privacy.
Anomaly Transformer: Time Series Anomaly Detection with Association Discrepancy
Authors: Haixu Wu, Jianmin Wang, Mingsheng Long Jiehui Xu
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Unsupervised detection of anomaly points in time series is a challenging problem, which requires the model to derive a distinguishable criterion. Previous methods tackle the problem mainly through learning pointwise representation or pairwise association, however, neither is sufficient to reason about the intricate dynamics. Recently, Transformers have shown great power in unified modeling of pointwise representation and pairwise association, and we find that the self-attention weight distribution of each time point can embody rich association with the whole series. Our key observation is that due to the rarity of anomalies, it is extremely difficult to build nontrivial associations from abnormal points to the whole series, thereby, the anomalies' associations shall mainly concentrate on their adjacent time points. This adjacent-concentration bias implies an association-based criterion inherently distinguishable between normal and abnormal points, which we highlight through the Association Discrepancy. Technically, we propose the Anomaly Transformer with a new Anomaly-Attention mechanism to compute the association discrepancy. A minimax strategy is devised to amplify the normal-abnormal distinguishability of the association discrepancy. The Anomaly Transformer achieves state-of-the-art results on six unsupervised time series anomaly detection benchmarks of three applications: service monitoring, space & earth exploration, and water treatment.
A Biologically Interpretable Graph Convolutional Network to Link Genetic Risk Pathways and Imaging Phenotypes of Disease 
Authors: Qiang Chen, Giulio Pergola, Aaron L Goldman, William Ulrich, Daniel R Weinberger, Archana Venkataraman Sayan Ghosal
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: We propose a novel end-to-end framework for whole-brain and whole-genome imaging-genetics. Our genetics network uses hierarchical graph convolution and pooling operations to embed subject-level data onto a low-dimensional latent space. The hierarchical network implicitly tracks the convergence of genetic risk across well-established biological pathways, while an attention mechanism automatically identifies the salient edges of this network at the subject level. In parallel, our imaging network projects multimodal data onto a set of latent embeddings. For interpretability, we implement a Bayesian feature selection strategy to extract the discriminative imaging biomarkers; these feature weights are optimized alongside the other model parameters. We couple the imaging and genetic embeddings with a predictor network, to ensure that the learned representations are linked to phenotype. We evaluate our framework on a schizophrenia dataset that includes two functional MRI paradigms and gene scores derived from Single Nucleotide Polymorphism data. Using repeated 10-fold cross-validation, we show that our imaging-genetics fusion achieves the better classification performance than state-of-the-art baselines. In an exploratory analysis, we further show that the biomarkers identified by our model are reproducible and closely associated with deficits in schizophrenia.
When Vision Transformers Outperform ResNets without Pre-training or Strong Data Augmentations
Authors: Cho-Jui Hsieh, Boqing Gong Xiangning Chen
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Vision Transformers (ViTs) and MLPs signal further efforts on replacing hand-wired features or inductive biases with general-purpose neural architectures. Existing works empower the models by massive data, such as large-scale pre-training and/or repeated strong data augmentations, and still report optimization-related problems (e.g., sensitivity to initialization and learning rates). Hence, this paper investigates ViTs and MLP-Mixers from the lens of loss geometry, intending to improve the models' data efficiency at training and generalization at inference. Visualization and Hessian reveal extremely sharp local minima of converged models. By promoting smoothness with a recently proposed sharpness-aware optimizer, we substantially improve the accuracy and robustness of ViTs and MLP-Mixers on various tasks spanning supervised, adversarial, contrastive, and transfer learning (e.g., +5.3\% and +11.0\% top-1 accuracy on ImageNet for ViT-B/16 and Mixer-B/16, respectively, with the simple Inception-style preprocessing). We show that the improved smoothness attributes to sparser active neurons in the first few layers. The resultant ViTs outperform ResNets of similar size and throughput when trained from scratch on ImageNet without large-scale pre-training or strong data augmentations. Model checkpoints are available at \url{https://github.com/google-research/vision_transformer}.
Autoregressive Diffusion Models
Authors: Alexey A. Gritsenko, Jasmijn Bastings, Ben Poole, Rianne van den Berg, Tim Salimans Emiel Hoogeboom
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: We introduce Autoregressive Diffusion Models (ARDMs), a model class encompassing and generalizing order-agnostic autoregressive models (Uria et al., 2014) and absorbing discrete diffusion (Austin et al., 2021), which we show are special cases of ARDMs under mild assumptions. ARDMs are simple to implement and easy to train. Unlike standard ARMs, they do not require causal masking of model representations, and can be trained using an efficient objective similar to modern probabilistic diffusion models that scales favourably to highly-dimensional data. At test time, ARDMs support parallel generation which can be adapted to fit any given generation budget. We find that ARDMs require significantly fewer steps than discrete diffusion models to attain the same performance. Finally, we apply ARDMs to lossless compression, and show that they are uniquely suited to this task. Contrary to existing approaches based on bits-back coding, ARDMs obtain compelling results not only on complete datasets, but also on compressing single data points. Moreover, this can be done using a modest number of network calls for (de)compression due to the model's adaptable parallel generation.
Bi-linear Value Networks for Multi-goal Reinforcement Learning
Authors: Ge Yang, Pulkit Agrawal Zhang-Wei Hong
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Universal value functions are a core component of off-policy multi-goal reinforcement learning. 
The de-facto paradigm is to approximate Q(s, a, g) using monolithic neural networks which lack inductive biases to produce complex interactions between the state s and the goal g. In this work, we propose a bilinear decomposition that represents the Q-value via a low-rank approximation in the form of a dot product between two vector fields. The first vector field, f(s, a), captures the environment's local dynamics at the state s; whereas the second component, ϕ(s, g), captures the global relationship between the current state and the goal.
We show that our bilinear decomposition scheme improves sample efficiency over the original monolithic value approximators, and transfer better to unseen goals. We demonstrate significant learning speed-up over a variety of tasks on a simulated robot arm, and the challenging task of dexterous manipulation with a Shadow hand.
Minibatch vs Local SGD with Shuffling: Tight Convergence Bounds and Beyond
Authors: Shashank Rajput, Suvrit Sra Chulhee Yun
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: In distributed learning, local SGD (also known as federated averaging) and its simple baseline minibatch SGD are widely studied optimization methods. Most existing analyses of these methods assume independent and unbiased gradient estimates obtained via with-replacement sampling. In contrast, we study shuffling-based variants: minibatch and local Random Reshuffling, which draw stochastic gradients without replacement and are thus closer to practice. For smooth functions satisfying the Polyak-Łojasiewicz condition, we obtain convergence bounds (in the large epoch regime) which show that these shuffling-based variants converge faster than their with-replacement counterparts. Moreover, we prove matching lower bounds showing that our convergence analysis is tight. Finally, we propose an algorithmic modification called synchronized shuffling that leads to convergence rates faster than our lower bounds in near-homogeneous settings.
Revisit Kernel Pruning with Lottery Regulated Grouped Convolutions
Authors: Guanqun Zhang, Ningjia Huang, Shuai Xu Shaochen Zhong
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Structured pruning methods which are capable of delivering a densely pruned network are among the most popular techniques in the realm of neural network pruning, where most methods prune the original network at a filter or layer level. Although such methods may provide immediate compression and acceleration benefits, we argue that the blanket removal of an entire filter or layer may result in undesired accuracy loss. In this paper, we revisit the idea of kernel pruning (to only prune one or several $k \times k$ kernels out of a 3D-filter), a heavily overlooked approach under the context of structured pruning. This is because kernel pruning will naturally introduce sparsity to filters within the same convolutional layer — thus, making the remaining network no longer dense. We address this problem by proposing a versatile grouped pruning framework where we first cluster filters from each convolutional layer into equal-sized groups, prune the grouped kernels we deem unimportant from each filter group, then permute the remaining filters to form a densely grouped convolutional architecture (which also enables the parallel computing capability) for fine-tuning. Specifically, we consult empirical findings from a series of literature regarding $\textit{Lottery Ticket Hypothesis}$ to determine the optimal clustering scheme per layer, and develop a simple yet cost-efficient greedy approximation algorithm to determine which group kernels to keep within each filter group. Extensive experiments also demonstrate our method often outperforms comparable SOTA methods with lesser data augmentation needed, smaller fine-tuning budget required, and sometimes even much simpler procedure executed (e.g., one-shot v. iterative). Please refer to our GitHub repository (https://github.com/choH/lottery_regulated_grouped_kernel_pruning) for code.
Denoising Likelihood Score Matching for Conditional Score-based Data Generation
Authors: Wei-Fang Sun, Bo-Wun Cheng, Yi-Chen Lo, Chia-Che Chang, Yu-Lun Liu, Yu-Lin Chang, Chia-Ping Chen, Chun-Yi Lee Chen-Hao Chao
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Many existing conditional score-based data generation methods utilize Bayes' theorem to decompose the gradients of a log posterior density into a mixture of scores. These methods facilitate the training procedure of conditional score models, as a mixture of scores can be separately estimated using a score model and a classifier. However, our analysis indicates that the training objectives for the classifier in these methods may lead to a serious score mismatch issue, which corresponds to the situation that the estimated scores deviate from the true ones. Such an issue causes the samples to be misled by the deviated scores during the diffusion process, resulting in a degraded sampling quality. To resolve it, we theoretically formulate a novel training objective, called Denoising Likelihood Score Matching (DLSM) loss, for the classifier to match the gradients of the true log likelihood density. Our experimental evidences show that the proposed method outperforms the previous methods on both Cifar-10 and Cifar-100 benchmarks noticeably in terms of several key evaluation metrics. We thus conclude that, by adopting DLSM, the conditional scores can be accurately modeled, and the effect of the score mismatch issue is alleviated.
Iterative Refinement Graph Neural Network for Antibody Sequence-Structure Co-design
Authors: Jeremy Wohlwend, Regina Barzilay, Tommi S. Jaakkola Wengong Jin
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Antibodies are versatile proteins that bind to pathogens like viruses and stimulate the adaptive immune system. The specificity of antibody binding is determined by complementarity-determining regions (CDRs) at the tips of these Y-shaped proteins. In this paper, we propose a generative model to automatically design the CDRs of antibodies with enhanced binding specificity or neutralization capabilities. Previous generative approaches formulate protein design as a structure-conditioned sequence generation task, assuming the desired 3D structure is given a priori. In contrast, we propose to co-design the sequence and 3D structure of CDRs as graphs. Our model unravels a sequence autoregressively while iteratively refining its predicted global structure. The inferred structure in turn guides subsequent residue choices. For efficiency, we model the conditional dependence between residues inside and outside of a CDR in a coarse-grained manner. Our method achieves superior log-likelihood on the test set and outperforms previous baselines in designing antibodies capable of neutralizing the SARS-CoV-2 virus.
MAML is a Noisy Contrastive Learner in Classification
Authors: Wei-Chen Chiu, Pin-Yu Chen Chia Hsiang Kao
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Model-agnostic meta-learning (MAML) is one of the most popular and widely adopted meta-learning algorithms, achieving remarkable success in various learning problems. Yet, with the unique design of nested inner-loop and outer-loop updates, which govern the task-specific and meta-model-centric learning, respectively, the underlying learning objective of MAML remains implicit, impeding a more straightforward understanding of it. In this paper, we provide a new perspective of the working mechanism of MAML. We discover that MAML is analogous to a meta-learner using a supervised contrastive objective in classification. The query features are pulled towards the support features of the same class and against those of different classes. Such contrastiveness is experimentally verified via an analysis based on the cosine similarity. Moreover, we reveal that vanilla MAML has an undesirable interference term originating from the random initialization and the cross-task interaction. We thus propose a simple but effective technique, the zeroing trick, to alleviate the interference. Extensive experiments are conducted on both mini-ImageNet and Omniglot datasets to validate the consistent improvement brought by our proposed method.
Tighter Sparse Approximation Bounds for ReLU Neural Networks
Authors: Youssef Mroueh Carles Domingo-Enrich
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: A well-known line of work (Barron, 1993; Breiman, 1993; Klusowski & Barron, 2018) provides bounds on the width $n$ of a ReLU two-layer neural network needed to approximate a function $f$ over the ball $\mathcal{B}_R(\mathbb{R}^d)$ up to error $\epsilon$, when the Fourier based quantity $C_f = \int_{\mathbb{R}^d} \|\xi\|^2 |\hat{f}(\xi)| \ d\xi$ is finite. More recently Ongie et al. (2019) used the Radon transform as a tool for analysis of infinite-width ReLU two-layer networks. In particular, they introduce the concept of Radon-based $\mathcal{R}$-norms and show that a function defined on $\mathbb{R}^d$ can be represented as an infinite-width two-layer neural network if and only if its $\mathcal{R}$-norm is finite. In this work, we extend the framework of Ongie et al. (2019) and define similar Radon-based semi-norms ($\mathcal{R}, \mathcal{U}$-norms) such that a function admits an infinite-width neural network representation on a bounded open set $\mathcal{U} \subseteq \mathbb{R}^d$ when its $\mathcal{R}, \mathcal{U}$-norm is finite. Building on this, we derive sparse (finite-width) neural network approximation bounds that refine those of Breiman (1993); Klusowski & Barron (2018). Finally, we show that infinite-width neural network representations on bounded open sets are not unique and study their structure, providing a functional view of mode connectivity.
BDDM: Bilateral Denoising Diffusion Models for Fast and High-Quality Speech Synthesis
Authors: Jun Wang, Dan Su, Dong Yu Max W. Y. Lam
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Diffusion probabilistic models (DPMs) and their extensions have emerged as competitive generative models yet confront challenges of efficient sampling. We propose a new bilateral denoising diffusion model (BDDM) that parameterizes both the forward and reverse processes with a schedule network and a score network, which can train with a novel bilateral modeling objective. We show that the new surrogate objective can achieve a lower bound of the log marginal likelihood tighter than a conventional surrogate. We also find that BDDM allows inheriting pre-trained score network parameters from any DPMs and consequently enables speedy and stable learning of the schedule network and optimization of a noise schedule for sampling.
Our experiments demonstrate that BDDMs can generate high-fidelity audio samples with as few as three sampling steps. Moreover, compared to other state-of-the-art diffusion-based neural vocoders, BDDMs produce comparable or higher quality samples indistinguishable from human speech, notably with only seven sampling steps (143x faster than WaveGrad and 28.6x faster than DiffWave). We release our code at https://github.com/tencent-ailab/bddm.