mtybilly/Instruct2DS huggingface dataset:
FedDAR: Federated Domain-Aware Representation Learning
Authors: Aoxiao Zhong, Hao He, Zhaolin Ren, Na Li, Quanzheng Li
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Cross-silo Federated learning (FL) has become a promising tool in machine learning applications for healthcare. It allows hospitals/institutions to train models with sufficient data while the data is kept private. To make sure the FL model is robust when facing heterogeneous data among FL clients, most efforts focus on personalizing models for clients. However, the latent relationships between clients' data are ignored. In this work, we focus on a special non-iid FL problem, called Domain-mixed FL, where each client's data distribution is assumed to be a mixture of several predefined domains.  Recognizing the diversity of domains and the similarity within domains, we propose a novel method, FedDAR, which learns a domain shared representation and domain-wise personalized prediction heads in a decoupled manner. For simplified linear regression settings, we have theoretically proved that FedDAR enjoys a linear convergence rate.  For general settings, we have performed intensive empirical studies on both synthetic and real-world medical datasets which demonstrate its superiority over prior FL methods. Our code is available at https://github.com/zlz0414/FedDAR.
Particle-based Variational Inference with Preconditioned Functional Gradient Flow
Authors: Hanze Dong, Xi Wang, LIN Yong, Tong Zhang
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Particle-based variational inference (VI) minimizes the KL divergence between model samples and the target posterior with gradient flow estimates. With the popularity of Stein variational gradient descent (SVGD), the focus of particle-based VI algorithms has been on the properties of functions in Reproducing Kernel Hilbert Space (RKHS) to approximate the gradient flow. However, the requirement of RKHS restricts the function class and algorithmic flexibility. This paper offers a general solution to this problem by introducing a functional regularization term that encompasses the RKHS norm as a special case.  This allows us to propose a new particle-based VI algorithm called  preconditioned functional gradient flow (PFG). Compared to SVGD, PFG has several advantages. It has a larger function class, improved scalability in large particle-size scenarios, better adaptation to ill-conditioned distributions, and provable continuous-time convergence in KL divergence. Additionally, non-linear function classes such as neural networks can be incorporated to estimate the gradient flow. Our theory and experiments demonstrate the effectiveness of the proposed framework.
Uni-Mol: A Universal 3D Molecular Representation Learning Framework
Authors: Gengmo Zhou, Zhifeng Gao, Qiankun Ding, Hang Zheng, Hongteng Xu, Zhewei Wei, Linfeng Zhang, Guolin Ke
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Molecular representation learning (MRL) has gained tremendous attention due to its critical role in learning from limited supervised data for applications like drug design. In most MRL methods, molecules are treated as 1D sequential tokens or 2D topology graphs, limiting their ability to incorporate 3D information for downstream tasks and, in particular, making it almost impossible for 3D geometry prediction/generation. In this paper, we propose a universal 3D MRL framework, called Uni-Mol, that significantly enlarges the representation ability and application scope of MRL schemes. Uni-Mol contains two pretrained models with the same SE(3) Transformer architecture: a molecular model pretrained by 209M molecular conformations; a pocket model pretrained by 3M candidate protein pocket data. Besides, Uni-Mol contains several finetuning strategies to apply the pretrained models to various downstream tasks. By properly incorporating 3D information, Uni-Mol outperforms SOTA in 14/15 molecular property prediction tasks. Moreover, Uni-Mol achieves superior performance in 3D spatial tasks, including protein-ligand binding pose prediction, molecular conformation generation, etc. The code, model, and data are made publicly available at https://github.com/dptech-corp/Uni-Mol.
On the Performance of Temporal Difference Learning With Neural Networks
Authors: HAOXING TIAN, Ioannis Paschalidis, Alex Olshevsky
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Neural Temporal Difference (TD) Learning is an approximate temporal difference method for policy evaluation that uses a neural network for function approximation. Analysis of Neural TD Learning has proven to be challenging. In this paper we provide a convergence analysis of Neural TD Learning with a projection onto $B(\theta_0, \omega)$, a ball of fixed radius $\omega$ around the initial point $\theta_0$. We show an approximation bound of $O(\epsilon + 1/\sqrt{m})$ where $\epsilon$ is the approximation quality of the best neural network in $B(\theta_0, \omega)$ and $m$ is the width of all hidden layers in the network.
A Kernel Perspective of Skip Connections in Convolutional Networks
Authors: Daniel Barzilai, Amnon Geifman, Meirav Galun, Ronen Basri
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Over-parameterized residual networks (ResNets) are amongst the most successful convolutional neural architectures for image processing. Here we study their properties through their Gaussian Process and Neural Tangent kernels. We derive explicit formulas for these kernels, analyze their spectra, and provide bounds on their implied condition numbers. Our results indicate that (1) with ReLU activation, the eigenvalues of these residual kernels decay polynomially at a similar rate compared to the same kernels when skip connections are not used, thus maintaining a similar frequency bias; (2) however, residual kernels are more locally biased. Our analysis further shows that the matrices obtained by these residual kernels yield favorable condition numbers at finite depths than those obtained without the skip connections, enabling therefore faster convergence of training with gradient descent.
Neuroevolution is a Competitive Alternative to Reinforcement Learning for Skill Discovery
Authors: Felix Chalumeau, Raphael Boige, Bryan Lim, Valentin Macé, Maxime Allard, Arthur Flajolet, Antoine Cully, Thomas PIERROT
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Deep Reinforcement Learning (RL) has emerged as a powerful paradigm for training neural policies to solve complex control tasks. However, these policies tend to be overfit to the exact specifications of the task and environment they were trained on, and thus do not perform well when conditions deviate slightly or when composed hierarchically to solve even more complex tasks. Recent work has shown that training a mixture of policies, as opposed to a single one, that are driven to explore different regions of the state-action space can address this shortcoming by generating a diverse set of behaviors, referred to as skills, that can be collectively used to great effect in adaptation tasks or for hierarchical planning. This is typically realized by including a diversity term - often derived from information theory - in the objective function optimized by RL. However these approaches often require careful hyperparameter tuning to be effective. In this work, we demonstrate that less widely-used neuroevolution methods, specifically Quality Diversity (QD), are a competitive alternative to information-theory-augmented RL for skill discovery. Through an extensive empirical evaluation comparing eight state-of-the-art algorithms (four flagship algorithms from each line of work) on the basis of (i) metrics directly evaluating the skills' diversity, (ii) the skills' performance on adaptation tasks, and (iii) the skills' performance when used as primitives for hierarchical planning; QD methods are found to provide equal, and sometimes improved, performance whilst being less sensitive to hyperparameters and more scalable. As no single method is found to provide near-optimal performance across all environments, there is a rich scope for further research which we support by proposing future directions and providing optimized open-source implementations.
Learning a Data-Driven Policy Network for Pre-Training Automated Feature Engineering
Authors: Liyao Li, Haobo Wang, Liangyu Zha, Qingyi Huang, Sai Wu, Gang Chen, Junbo Zhao
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Feature engineering is widely acknowledged to be pivotal in tabular data analysis and prediction. Automated feature engineering (AutoFE) emerged to automate this process managed by experienced data scientists and engineers conventionally. In this area, most — if not all — prior work adopted an identical framework from the neural architecture search (NAS) method. While feasible, we posit that the NAS framework very much contradicts the way how human experts cope with the data since the inherent Markov decision process (MDP) setup differs. We point out that its data-unobserved setup consequentially results in an incapability to generalize across different datasets as well as also high computational cost. This paper proposes a novel AutoFE framework Feature Set Data-Driven Search (FETCH), a pipeline mainly for feature generation and selection. Notably, FETCH is built on a brand-new data-driven MDP setup using the tabular dataset as the state fed into the policy network. Further, we posit that the crucial merit of FETCH is its transferability where the yielded policy network trained on a variety of datasets is indeed capable to enact feature engineering on unseen data, without requiring additional exploration. To the best of our knowledge, this is a pioneer attempt to build a tabular data pre-training paradigm via AutoFE. Extensive experiments show that FETCH systematically surpasses the current state-of-the-art AutoFE methods and validates the transferability of AutoFE pre-training.
A Graph Neural Network Approach to Automated Model Building in Cryo-EM Maps
Authors: Kiarash Jamali, Dari Kimanius, Sjors HW Scheres
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Electron cryo-microscopy (cryo-EM) produces three-dimensional (3D) maps of the electrostatic potential of biological macromolecules, including proteins. At sufficient resolution, the cryo-EM maps, along with some knowledge about the imaged molecules, allow de novo atomic modelling. Typically, this is done through a laborious manual process. Recent advances in machine learning applications to protein structure prediction show potential for automating this process. Taking inspiration from these techniques, we have built ModelAngelo for automated model building of proteins in cryo-EM maps. ModelAngelo first uses a residual convolutional neural network (CNN) to initialize a graph representation with nodes assigned to individual amino acids of the proteins in the map and edges representing the protein chain. The graph is then refined with a graph neural network (GNN) that combines the cryo-EM data, the amino acid sequence data and prior knowledge about protein geometries. The GNN refines the geometry of the protein chain and classifies the amino acids for each of its nodes. The final graph is post-processed with a hidden Markov model (HMM) search to map each protein chain to entries in a user provided sequence file. Application to 28 test cases shows that ModelAngelo outperforms state-of-the-art and approximates manual building for cryo-EM maps with resolutions better than 3.5 A.
Augmentation Component Analysis: Modeling Similarity via the Augmentation Overlaps
Authors: Lu Han, Han-Jia Ye, De-Chuan Zhan
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Self-supervised learning aims to learn a embedding space where semantically similar samples are close. Contrastive learning methods pull views of samples together and push different samples away, which utilizes semantic invariance of augmentation but ignores the relationship between samples. To better exploit the power of augmentation, we observe that semantically similar samples are more likely to have similar augmented views. Therefore, we can take the augmented views as a special description of a sample. In this paper, we model such a description as the augmentation distribution, and we call it augmentation feature. The similarity in augmentation feature reflects how much the views of two samples overlap and is related to their semantical similarity. Without computational burdens to explicitly estimate values of the augmentation feature, we propose Augmentation Component Analysis (ACA) with a contrastive-like loss to learn principal components and an on-the-fly projection loss to embed data. ACA equals an efficient dimension reduction by PCA and extracts low-dimensional embeddings, theoretically preserving the similarity of augmentation distribution between samples. Empirical results show that our method can achieve competitive results against various traditional contrastive learning methods on different benchmarks.
TextGrad: Advancing Robustness Evaluation in NLP by Gradient-Driven Optimization
Authors: Bairu Hou, Jinghan Jia, Yihua Zhang, Guanhua Zhang, Yang Zhang, Sijia Liu, Shiyu Chang
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Robustness evaluation against adversarial examples has become increasingly important to unveil the trustworthiness of the prevailing deep models in natural language processing (NLP). However, in contrast to the computer vision domain where the first-order projected gradient descent (PGD) is used as the benchmark approach to generate adversarial examples for robustness evaluation, there lacks a principled first-order gradient-based robustness evaluation framework in NLP. The emerging optimization challenges lie in 1) the discrete nature of textual inputs together with the strong coupling between the perturbation location and the actual content, and 2) the additional constraint that the perturbed text should be fluent and achieve a low perplexity under a language model. These challenges make the development of PGD-like NLP attacks difficult. To bridge the gap, we propose TextGrad, a new attack generator using gradient-driven optimization, supporting high-accuracy and high-quality assessment of adversarial robustness in NLP. Specifically, we address the aforementioned challenges in a unified optimization framework. And we develop an effective convex relaxation method to co-optimize the continuously-relaxed site selection and perturbation variables and leverage an effective sampling method to establish an accurate mapping from the continuous optimization variables to the discrete textual perturbations. Moreover, as a first-order attack generation method, TextGrad can be baked into adversarial training to further improve the robustness of NLP models. Extensive experiments are provided to demonstrate the effectiveness of TextGrad not only in attack generation for robustness evaluation but also in adversarial defense. From the attack perspective, we show that TextGrad achieves remarkable improvements in both the attack success rate and the perplexity score over five state-of-the-art baselines. From the defense perspective, TextGrad-enabled adversarial training yields the most robust NLP model against a wide spectrum of NLP attacks.
How Sharpness-Aware Minimization Minimizes Sharpness?
Authors: Kaiyue Wen, Tengyu Ma, Zhiyuan Li
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Sharpness-Aware Minimization (SAM) is a highly effective regularization technique for improving the generalization of deep neural networks for various settings. However, the underlying working of SAM remains elusive because of various intriguing approximations in the theoretical characterizations. SAM intends to penalize a notion of sharpness of the model but implements a computationally efficient variant; moreover, a third notion of sharpness was used for proving generalization guarantees. The subtle differences in these notions of sharpness can indeed lead to significantly different empirical results. This paper rigorously nails down the exact sharpness notion that SAM regularizes and clarifies the underlying mechanism. We also show that the two steps of approximations in the original motivation of SAM individually lead to inaccurate local conclusions, but their combination accidentally reveals the correct effect, when full-batch gradients are applied. Furthermore, we also prove that the stochastic version of SAM in fact regularizes the third notion of sharpness mentioned above, which is most likely to be the preferred notion for practical performance. The key mechanism behind this intriguing phenomenon is  the alignment between the gradient and the top eigenvector of Hessian when SAM is applied.
SP2 : A Second Order Stochastic Polyak Method
Authors: Shuang Li, William Joseph Swartworth, Martin Takáč, Deanna Needell, Robert M. Gower
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Recently the SP (Stochastic Polyak step size) method has emerged as a competitive adaptive method for setting the step sizes of SGD.  SP can be interpreted as a method specialized to interpolated models, since it solves the interpolation equations. SP solves these equation by using local linearizations of the model.  We take a step further and develop a method for solving the interpolation equations that uses the local second-order approximation of the model. Our resulting method SP2 uses Hessian-vector products to speed-up the convergence of SP. Furthermore, and rather uniquely among second-order methods, the design of SP2 in no way relies on positive definite Hessian matrices or convexity of the objective function. We show SP2 is competitive both in experiments and in theory. 
We show SP2 is very competitive on matrix completion, non-convex test problems and logistic regression. We also provide a convergence theory on sums-of-quadratics.
Recursive Time Series Data Augmentation
Authors: Amine Mohamed Aboussalah, Minjae Kwon, Raj G Patel, Cheng Chi, Chi-Guhn Lee
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Time series observations can be seen as realizations of an underlying dynamical system governed by rules that we typically do not know. For time series learning tasks we create our model using available data. Training on available realizations, where data is limited, often induces severe over-fitting thereby preventing generalization. To address this issue, we introduce a general recursive framework for time series augmentation, which we call the Recursive Interpolation Method (RIM). New augmented time series are generated using a recursive interpolation function from the original time series for use in training. We perform theoretical analysis to characterize the proposed RIM and to guarantee its performance under certain conditions. We apply RIM to diverse synthetic and real-world time series cases to achieve strong performance over non-augmented data on a variety of learning tasks. Our method is also computationally more efficient and leads to better performance when compared to state of the art time series data augmentation.
Learning to Estimate Shapley Values with Vision Transformers
Authors: Ian Connick Covert, Chanwoo Kim, Su-In Lee
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Transformers have become a default architecture in computer vision, but understanding what drives their predictions remains a challenging problem. Current explanation approaches rely on attention values or input gradients, but these provide a limited view of a model’s dependencies. Shapley values offer a theoretically sound alternative, but their computational cost makes them impractical for large, high-dimensional models. In this work, we aim to make Shapley values practical for vision transformers (ViTs). To do so, we first leverage an attention masking approach to evaluate ViTs with partial information, and we then develop a procedure to generate Shapley value explanations via a separate, learned explainer model. Our experiments compare Shapley values to many baseline methods (e.g., attention rollout, GradCAM, LRP), and we find that our approach provides more accurate explanations than existing methods for ViTs.
Towards Better Selective Classification
Authors: Leo Feng, Mohamed Osama Ahmed, Hossein Hajimirsadeghi, Amir H. Abdi
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: We tackle the problem of Selective Classification where the objective is to achieve the best performance on a predetermined ratio (coverage) of the dataset. Recent state-of-the-art selective methods come with architectural changes either via introducing a separate selection head or an extra abstention logit. In this paper, we challenge the aforementioned methods. The results suggest that the superior performance of state-of-the-art methods is owed to training a more generalizable classifier rather than their proposed selection mechanisms. We argue that the best performing selection mechanism should instead be rooted in the classifier itself. Our proposed selection strategy uses the classification scores and achieves better results by a significant margin, consistently, across all coverages and all datasets, without any added compute cost. Furthermore, inspired by semi-supervised learning, we propose an entropy-based regularizer that improves the performance of selective classification methods. Our proposed selection mechanism with the proposed entropy-based regularizer achieves new state-of-the-art results.
D4AM: A General Denoising Framework for Downstream Acoustic Models
Authors: Chi-Chang Lee, Yu Tsao, Hsin-Min Wang, Chu-Song Chen
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: The performance of acoustic models degrades notably in noisy environments. Speech enhancement (SE) can be used as a front-end strategy to aid automatic speech recognition (ASR) systems. However, existing training objectives of SE methods are not fully effective at integrating speech-text and noise-clean paired data for training toward unseen ASR systems. In this study, we propose a general denoising framework, D4AM, for various downstream acoustic models. Our framework fine-tunes the SE model with the backward gradient according to a specific acoustic model and the corresponding classification objective. In addition, our method aims to consider the regression objective as an auxiliary loss to make the SE model generalize to other unseen acoustic models. To jointly train an SE unit with regression and classification objectives, D4AM uses an adjustment scheme to directly estimate suitable weighting coefficients rather than undergoing a grid search process with additional training costs. The adjustment scheme consists of two parts: gradient calibration and regression objective weighting. The experimental results show that D4AM can consistently and effectively provide improvements to various unseen acoustic models and outperforms other combination setups. Specifically, when evaluated on the Google ASR API with real noisy data completely unseen during SE training, D4AM achieves a relative WER reduction of 24.65% compared with the direct feeding of noisy input. To our knowledge, this is the first work that deploys an effective combination scheme of regression (denoising) and classification (ASR) objectives to derive a general pre-processor applicable to various unseen ASR systems. Our code is available at https://github.com/ChangLee0903/D4AM.
$\mathcal{O}$-GNN: incorporating ring priors into molecular modeling
Authors: Jinhua Zhu, Kehan Wu, Bohan Wang, Yingce Xia, Shufang Xie, Qi Meng, Lijun Wu, Tao Qin, Wengang Zhou, Houqiang Li, Tie-Yan Liu
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Cyclic compounds that contain at least one ring play an important role in drug design. Despite the recent success of molecular modeling with graph neural networks (GNNs), few models explicitly take rings in compounds into consideration, consequently limiting the expressiveness of the models. In this work, we design a new variant of GNN, ring-enhanced GNN ($\mathcal{O}$-GNN), that explicitly models rings in addition to atoms and bonds in compounds. In $\mathcal{O}$-GNN,  each ring is represented by a latent vector, which contributes to and is iteratively updated by atom and bond representations. Theoretical analysis shows that $\mathcal{O}$-GNN is able to distinguish two isomorphic subgraphs lying on different rings using only one layer while conventional graph convolutional neural networks require multiple layers to distinguish, demonstrating that $\mathcal{O}$-GNN is more expressive. Through experiments, $\mathcal{O}$-GNN shows good performance on $\bf{11}$ public datasets. In particular, it achieves state-of-the-art validation result on the PCQM4Mv1 benchmark (outperforming the previous KDDCup champion solution) and the drug-drug interaction prediction task on DrugBank. Furthermore, $\mathcal{O}$-GNN outperforms strong baselines (without modeling rings) on the molecular property prediction and retrosynthesis prediction tasks.
$\mathscr{N}$-WL: A New Hierarchy of Expressivity for Graph Neural Networks
Authors: Qing Wang, Dillon Ze Chen, Asiri Wijesinghe, Shouheng Li, Muhammad Farhan
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: The expressive power of Graph Neural Networks (GNNs) is fundamental for understanding their capabilities and  limitations, i.e., what graph properties can or cannot be learnt by a GNN. Since standard GNNs have been characterised to be upper-bounded by the Weisfeiler-Lehman (1-WL) algorithm, recent attempts concentrated on developing more expressive GNNs in terms of the $k$-WL hierarchy, a well-established framework for graph isormorphism tests. In this work we show that, contrary to the widely accepted view, the $k$-WL hierarchy is not well-suited for measuring expressive GNNs. This is due to limitations that are inherent to high-dimensional WL algorithms such as the lack of a natural interpretation and high computational costs, which makes it difficult to draw any firm conclusions about the expressive power of GNNs beyond 1-WL. Thus, we propose a novel hierarchy of graph isomorphism tests, namely Neighbourhood WL ($\mathscr{N}$-WL), and also establish a new theorem on the equivalence of expressivity between induced connected subgraphs and induced subgraphs within this hierarchy. Further, we design a GNN model upon $\mathscr{N}$-WL, Graph Neighbourhood Neural Network (G3N), and empirically verify its expressive power on synthetic and real-world benchmarks.
CLARE: Conservative Model-Based Reward Learning for Offline Inverse Reinforcement Learning
Authors: Sheng Yue, Guanbo Wang, Wei Shao, Zhaofeng Zhang, Sen Lin, Ju Ren, Junshan Zhang
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: This work aims to tackle a major challenge in offline Inverse Reinforcement Learning (IRL), namely the reward extrapolation error, where the learned reward function may fail to explain the task correctly and misguide the agent in unseen environments due to the intrinsic covariate shift. Leveraging both expert data and lower-quality diverse data, we devise a principled algorithm (namely CLARE) that solves offline IRL efficiently via integrating "conservatism" into a learned reward function and utilizing an estimated dynamics model. Our theoretical analysis provides an upper bound on the return gap between the learned policy and the expert policy, based on which we characterize the impact of covariate shift by examining subtle two-tier tradeoffs between the exploitation (on both expert and diverse data) and exploration (on the estimated dynamics model). We show that CLARE can provably alleviate the reward extrapolation error by striking the right exploitation-exploration balance therein. Extensive experiments corroborate the significant performance gains of CLARE over existing state-of-the-art algorithms on MuJoCo continuous control tasks (especially with a small offline dataset), and the learned reward is highly instructive for further learning.
LMC: Fast Training of GNNs via Subgraph Sampling with Provable Convergence
Authors: Zhihao Shi, Xize Liang, Jie Wang
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: The message passing-based graph neural networks (GNNs) have achieved great success in many real-world applications.
However, training GNNs on large-scale graphs suffers from the well-known neighbor explosion problem, i.e., the exponentially increasing dependencies of nodes with the number of message passing layers. Subgraph-wise sampling methods---a promising class of mini-batch training techniques---discard messages outside the mini-batches in backward passes to avoid the neighbor explosion problem at the expense of gradient estimation accuracy. This poses significant challenges to their convergence analysis and convergence speeds, which seriously limits their reliable real-world applications. To address this challenge, we propose a novel subgraph-wise sampling method with a convergence guarantee, namely Local Message Compensation (LMC). To the best of our knowledge, LMC is the {\it first} subgraph-wise sampling method with provable convergence. The key idea of LMC is to retrieve the discarded messages in backward passes based on a message passing formulation of backward passes. By efficient and effective compensations for the discarded messages in both forward and backward passes, LMC computes accurate mini-batch gradients and thus accelerates convergence. We further show that LMC converges to first-order stationary points of GNNs. Experiments on large-scale benchmark tasks demonstrate that LMC significantly outperforms state-of-the-art subgraph-wise sampling methods in terms of efficiency.
An Additive Instance-Wise Approach to Multi-class Model Interpretation
Authors: Vy Vo, Van Nguyen, Trung Le, Quan Hung Tran, Gholamreza Haffari, Seyit Camtepe, Dinh Phung
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Interpretable machine learning offers insights into what factors drive a certain prediction of a black-box system. A large number of interpreting methods focus on identifying explanatory input features, which generally fall into two main categories: attribution and selection. A popular attribution-based approach is to exploit local neighborhoods for learning instance-specific explainers in an additive manner. The process is thus inefficient and susceptible to poorly-conditioned samples. Meanwhile, many selection-based methods directly optimize local feature distributions in an instance-wise training framework, thereby being capable of leveraging global information from other inputs. However, they can only interpret single-class predictions and many suffer from inconsistency across different settings, due to a strict reliance on a pre-defined number of features selected. This work exploits the strengths of both methods and proposes a framework for learning local explanations simultaneously for multiple target classes. Our model explainer significantly outperforms additive and instance-wise counterparts on faithfulness with more compact and comprehensible explanations. We also demonstrate the capacity to select stable and important features through extensive experiments on various data sets and black-box model architectures.
DFlow: Learning to Synthesize Better Optical Flow Datasets via a Differentiable Pipeline
Authors: Kwon Byung-Ki, Nam Hyeon-Woo, Ji-Yun Kim, Tae-Hyun Oh
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Comprehensive studies of synthetic optical flow datasets have attempted to reveal what properties lead to accuracy improvement in learning-based optical flow estimation. However, manually identifying and verifying the properties that contribute to accurate optical flow estimation require large-scale trial-and-error experiments with iteratively generating whole synthetic datasets and training on them, \ie, impractical. To address this challenge, we propose a differentiable optical flow data generation pipeline and a loss function to drive the pipeline, called DFlow. DFlow efficiently synthesizes a dataset effective for a target domain without the need for cumbersome try-and-errors.  This favorable property is achieved by proposing an efficient dataset comparison method that uses neural networks to approximately encode each dataset and compares the proxy networks instead of explicitly comparing datasets in a pairwise way. Our experiments show the competitive performance of our DFlow against the prior arts in pre-training. Furthermore, compared to competing datasets, DFlow achieves the best fine-tuning performance on the Sintel public benchmark with RAFT.
Automatic Chain of Thought Prompting in Large Language Models
Authors: Zhuosheng Zhang, Aston Zhang, Mu Li, Alex Smola
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Large Language Models (LLMs) can carry out complex reasoning tasks by generating intermediate reasoning steps. These steps are triggered by what is called chain-of-thought (CoT) prompting, which comes in two flavors: one leverages a simple prompt like "Let’s think step by step" to facilitate step-by-step reasoning before answering a question (Zero-Shot-CoT). The other uses manual demonstrations, each composed of a question and a reasoning chain that leads to an answer (Manual-CoT). Unfortunately, the superior performance of the latter strategy crucially hinges on manually generating task-specific demonstrations. This makes it far less scalable and more dependent on the talent of the CoT engineer. We show that such manual efforts may be eliminated by leveraging LLMs to generate the reasoning chains on its own. Since these generated chains often come with mistakes we propose a number of mitigation strategies. Our proposed Auto-CoT method automaticaly samples diverse questions and we perform post-processing quality control to generate usable reasoning chains from Zero-Shot-CoT. On ten public benchmark reasoning tasks, Auto-CoT performs on par with Manual-CoT without the need for human intervention. Code is available at https://github.com/amazon-research/auto-cot.
Embedding Fourier for Ultra-High-Definition Low-Light Image Enhancement
Authors: Chongyi Li, Chun-Le Guo, man zhou, Zhexin Liang, Shangchen Zhou, Ruicheng Feng, Chen Change Loy
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Ultra-High-Definition (UHD) photo has gradually become the standard configuration in advanced imaging devices. The new standard unveils many issues in existing approaches for low-light image enhancement (LLIE), especially in dealing with the intricate issue of joint luminance enhancement and noise removal while remaining efficient. Unlike existing methods that address the problem in the spatial domain, we propose a new solution, UHDFour, that embeds Fourier transform into a cascaded network. Our approach is motivated by a few unique characteristics in the Fourier domain:  1) most luminance information concentrates on amplitudes while noise is closely related to phases, and 2) a high-resolution image and its low-resolution version share similar amplitude patterns. Through embedding Fourier into our network, the amplitude and phase of a low-light image are separately processed to avoid amplifying noise when enhancing luminance. Besides, UHDFour is scalable to UHD images by implementing amplitude and phase enhancement under the low-resolution regime and then adjusting the high-resolution scale with few computations. We also contribute the first real UHD LLIE dataset, UHD-LL, that contains 2,150 low-noise/normal-clear 4K image pairs with diverse darkness and noise levels captured in different scenarios. With this dataset, we systematically analyze the performance of existing LLIE methods for processing UHD images and demonstrate the advantage of our solution. We believe our new framework, coupled with the dataset, would push the frontier of LLIE towards UHD. The code and dataset are available at https://li-chongyi.github.io/UHDFour/.
Long Range Language Modeling via Gated State Spaces
Authors: Harsh Mehta, Ankit Gupta, Ashok Cutkosky, Behnam Neyshabur
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: State space models have shown to be effective at modeling long range dependencies, specially on sequence classification tasks. In this work we focus on autoregressive sequence modeling over English books, Github source code and ArXiv mathematics articles. Based on recent developments around the effectiveness of gated activation functions, we propose a new layer named \textit{Gated State Space} (GSS) and show that it trains significantly faster than the diagonal version of S4 (i.e. DSS) on TPUs, is fairly competitive with several well-tuned Transformer-based baselines and exhibits zero-shot generalization to longer inputs while being straightforward to implement. Finally, we show that leveraging self-attention to model local dependencies improves the performance of GSS even further.
MAST: Masked Augmentation Subspace Training for Generalizable Self-Supervised Priors
Authors: Chen Huang, Hanlin Goh, Jiatao Gu, Joshua M. Susskind
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Recent Self-Supervised Learning (SSL) methods are able to learn feature representations that are invariant to different data augmentations, which can then be transferred to downstream tasks of interest. However, different downstream tasks require different invariances for their best performance, so the optimal choice of augmentations for SSL depends on the target task. In this paper, we aim to learn self-supervised features that generalize well across a variety of downstream tasks (e.g., object classification, detection and instance segmentation) without knowing any task information beforehand. We do so by Masked Augmentation Subspace Training (or MAST) to encode in the single feature space the priors from different data augmentations in a factorized way. Specifically, we disentangle the feature space into separate subspaces, each induced by a learnable mask that selects relevant feature dimensions to model invariance to a specific augmentation. We show the success of MAST in jointly capturing generalizable priors from different augmentations, using both unique and shared features across the subspaces. We further show that MAST benefits from uncertainty modeling to reweight ambiguous samples from strong augmentations that may cause similarity mismatch in each subspace. Experiments demonstrate that MAST consistently improves generalization on various downstream tasks, while being task-agnostic and efficient during SSL. We also provide interesting insights about how different augmentations are related and how uncertainty reflects learning difficulty.
Lossless Adaptation of Pretrained Vision Models For Robotic Manipulation
Authors: Mohit Sharma, Claudio Fantacci, Yuxiang Zhou, Skanda Koppula, Nicolas Heess, Jon Scholz, Yusuf Aytar
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Recent works have shown that large models pretrained on common visual learning tasks can provide useful representations for a wide range of specialized perception problems, as well as a variety of robotic manipulation tasks.  While prior work on robotic manipulation has predominantly used frozen pretrained features, we demonstrate that in robotics this approach can fail to reach optimal performance, and that fine-tuning of the full model can lead to significantly better results. Unfortunately, fine-tuning disrupts the pretrained visual representation, and causes representational drift towards the fine-tuned task thus leading to a loss of the versatility of the original model. We introduce a method for lossless adaptation to address this shortcoming of classical fine-tuning. We demonstrate that appropriate placement of our parameter efficient adapters can significantly reduce the performance gap between frozen pretrained representations and full end-to-end fine-tuning without changes to the original representation and thus preserving original capabilities of the pretrained model. We perform a comprehensive investigation across three major model architectures (ViTs, NFNets, and ResNets), supervised (ImageNet-1K classification) and self-supervised pretrained weights (CLIP, BYOL, Visual MAE) in three manipulation task domains and 35 individual tasks, and demonstrate that our claims are strongly validated in various settings. Please see real world videos at https://sites.google.com/view/robo-adapters
Dual Diffusion Implicit Bridges for Image-to-Image Translation
Authors: Xuan Su, Jiaming Song, Chenlin Meng, Stefano Ermon
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Common image-to-image translation methods rely on joint training over data from both source and target domains. The training process requires concurrent access to both datasets, which hinders data separation and privacy protection; and existing models cannot be easily adapted for translation of new domain pairs. We present Dual Diffusion Implicit Bridges (DDIBs), an image translation method based on diffusion models, that circumvents training on domain pairs. Image translation with DDIBs relies on two diffusion models trained independently on each domain, and is a two-step process: DDIBs first obtain latent encodings for source images with the source diffusion model, and then decode such encodings using the target model to construct target images. Both steps are defined via ordinary differential equations (ODEs), thus the process is cycle consistent only up to discretization errors of the ODE solvers. Theoretically, we interpret DDIBs as concatenation of source to latent, and latent to target Schrodinger Bridges, a form of entropy-regularized optimal transport, to explain the efficacy of the method. Experimentally, we apply DDIBs on synthetic and high-resolution image datasets, to demonstrate their utility in a wide variety of translation tasks and their inherent optimal transport properties.
Explaining RL Decisions with Trajectories
Authors: Shripad Vilasrao Deshmukh, Arpan Dasgupta, Balaji Krishnamurthy, Nan Jiang, Chirag Agarwal, Georgios Theocharous, Jayakumar Subramanian
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Explanation is a key component for the adoption of reinforcement learning (RL) in many real-world decision-making problems. In the literature,  the explanation is often provided by saliency attribution to the features of the RL agent's state. In this work, we propose a complementary approach to these explanations, particularly for offline RL, where we attribute the policy decisions of a trained RL agent to the trajectories encountered by it during training. To do so, we encode trajectories in offline training data individually as well as collectively (encoding a set of trajectories). We then attribute policy decisions to a set of trajectories in this encoded space by estimating the sensitivity of the decision with respect to that set.  Further, we demonstrate the effectiveness of the proposed approach in terms of quality of attributions as well as practical scalability in diverse environments that involve both discrete and continuous state and action spaces such as grid-worlds, video games (Atari) and continuous control (MuJoCo). We also conduct a human study on a simple navigation task to observe how their understanding of the task compares with data attributed for a trained RL policy.
Avoiding spurious correlations via logit correction
Authors: Sheng Liu, Xu Zhang, Nitesh Sekhar, Yue Wu, Prateek Singhal, Carlos Fernandez-Granda
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Empirical studies suggest that machine learning models trained with empirical risk minimization (ERM) often rely on attributes that may be spuriously correlated with the class labels. Such models typically lead to poor performance during inference for data lacking such correlations. In this work, we explicitly consider a situation where potential spurious correlations are present in the majority of training data. In contrast with existing approaches, which use the ERM model outputs to detect the samples without spurious correlations and either heuristically upweight or upsample those samples, we propose the logit correction (LC) loss, a simple yet effective improvement on the softmax cross-entropy loss, to correct the sample logit. We demonstrate that minimizing the LC loss is equivalent to maximizing the group-balanced accuracy, so the proposed LC could mitigate the negative impacts of spurious correlations. Our extensive experimental results further reveal that the proposed LC loss outperforms state-of-the-art solutions on multiple popular benchmarks by a large margin, an average 5.5% absolute improvement, without access to spurious attribute labels. LC is also competitive with oracle methods that make use of the attribute labels.
Discovering Generalizable Multi-agent Coordination Skills from Multi-task Offline Data
Authors: Fuxiang Zhang, Chengxing Jia, Yi-Chen Li, Lei Yuan, Yang Yu, Zongzhang Zhang
Published in: International Conference on Learning Representations 2023 (Main Conference Track), 2023

Abstract: Cooperative multi-agent reinforcement learning (MARL) faces the challenge of adapting to multiple tasks with varying agents and targets. Previous multi-task MARL approaches require costly interactions to simultaneously learn or fine-tune policies in different tasks. However, the situation that an agent should generalize to multiple tasks with only offline data from limited tasks is more in line with the needs of real-world applications. Since offline multi-task data contains a variety of behaviors, an effective data-driven approach is to extract informative latent variables that can represent universal skills for realizing coordination across tasks. In this paper, we propose a novel Offline MARL algorithm to Discover coordInation Skills (ODIS) from multi-task data. ODIS first extracts task-invariant coordination skills from offline multi-task data and learns to delineate different agent behaviors with the discovered coordination skills. Then we train a coordination policy to choose optimal coordination skills with the centralized training and decentralized execution paradigm. We further demonstrate that the discovered coordination skills can assign effective coordinative behaviors, thus significantly enhancing generalization to unseen tasks. Empirical results in cooperative MARL benchmarks, including the StarCraft multi-agent challenge, show that ODIS obtains superior performance in a wide range of tasks only with offline data from limited sources.