mtybilly/Instruct2DS huggingface dataset:
SagaNet: A Small Sample Gated Network for Pediatric Cancer Diagnosis
Authors: Liu, Yuhan and Sun, Shiliang
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: The scarcity of available samples and the high annotation cost of medical data cause a bottleneck in many digital diagnosis tasks based on deep learning. This problem is especially severe in pediatric tumor tasks, due to the small population base of children and high sample diversity caused by the high metastasis rate of related tumors. Targeted research on pediatric tumors is urgently needed but lacks sufficient attention. In this work, we propose a novel model to solve the diagnosis task of small round blue cell tumors (SRBCTs). To solve the problem of high noise and high diversity in the small sample scenario, the model is constrained to pay attention to the valid areas in the pathological image with a masking mechanism, and a length-aware loss is proposed to improve the tolerance to feature diversity. We evaluate this framework on a challenging small sample SRBCTs dataset, whose classification is difficult even for professional pathologists. The proposed model shows the best performance compared with state-of-the-art deep models and generalization on another pathological dataset, which illustrates the potentiality of deep learning applications in difficult small sample medical tasks.
Learning Deep Neural Networks under Agnostic Corrupted Supervision
Authors: Liu, Boyang and Sun, Mengying and Wang, Ding and Tan, Pang-Ning and Zhou, Jiayu
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Training deep neural network models in the presence of corrupted supervision is challenging as the corrupted data points may significantly impact generalization performance. To alleviate this problem, we present an efficient robust algorithm that achieves strong guarantees without any assumption on the type of corruption and provides a unified framework for both classification and regression problems. Unlike many existing approaches that quantify the quality of the data points (e.g., based on their individual loss values), and filter them accordingly, the proposed algorithm focuses on controlling the collective impact of data points on the average gradient. Even when a corrupted data point failed to be excluded by our algorithm, the data point will have a very limited impact on the overall loss, as compared with state-of-the-art filtering methods based on loss values. Extensive experiments on multiple benchmark datasets have demonstrated the robustness of our algorithm under different types of corruption. Our code is available at r̆lhttps://github.com/illidanlab/PRL.
Leveraging Public Data for Practical Private Query Release
Authors: Liu, Terrance and Vietri, Giuseppe and Steinke, Thomas and Ullman, Jonathan and Wu, Steven
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: In many statistical problems, incorporating priors can significantly improve performance. However, the use of prior knowledge in differentially private query release has remained underexplored, despite such priors commonly being available in the form of public datasets, such as previous US Census releases. With the goal of releasing statistics about a private dataset, we present PMW^Pub, which—unlike existing baselines—leverages public data drawn from a related distribution as prior information. We provide a theoretical analysis and an empirical evaluation on the American Community Survey (ACS) and ADULT datasets, which shows that our method outperforms state-of-the-art methods. Furthermore, PMW^Pub scales well to high-dimensional data domains, where running many existing methods would be computationally infeasible.
Watermarking Deep Neural Networks with Greedy Residuals
Authors: Liu, Hanwen and Weng, Zhenyu and Zhu, Yuesheng
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Deep neural networks (DNNs) are considered as intellectual property of their corresponding owners and thus are in urgent need of ownership protection, due to the massive amount of time and resources invested in designing, tuning and training them. In this paper, we propose a novel watermark-based ownership protection method by using the residuals of important parameters. Different from other watermark-based ownership protection methods that rely on some specific neural network architectures and during verification require external data source, namely ownership indicators, our method does not explicitly use ownership indicators for verification to defeat various attacks against DNN watermarks. Specifically, we greedily select a few and important model parameters for embedding so that the impairment caused by the changed parameters can be reduced and the robustness against different attacks can be improved as the selected parameters can well preserve the model information. Also, without the external data sources for verification, the adversary can hardly cast doubts on ownership verification by forging counterfeit watermarks. The extensive experiments show that our method outperforms previous state-of-the-art methods in five tasks.
Do We Actually Need Dense Over-Parameterization? In-Time Over-Parameterization in Sparse Training
Authors: Liu, Shiwei and Yin, Lu and Mocanu, Decebal Constantin and Pechenizkiy, Mykola
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: In this paper, we introduce a new perspective on training deep neural networks capable of state-of-the-art performance without the need for the expensive over-parameterization by proposing the concept of In-Time Over-Parameterization (ITOP) in sparse training. By starting from a random sparse network and continuously exploring sparse connectivities during training, we can perform an Over-Parameterization over the course of training, closing the gap in the expressibility between sparse training and dense training. We further use ITOP to understand the underlying mechanism of Dynamic Sparse Training (DST) and discover that the benefits of DST come from its ability to consider across time all possible parameters when searching for the optimal sparse connectivity. As long as sufficient parameters have been reliably explored, DST can outperform the dense neural network by a large margin. We present a series of experiments to support our conjecture and achieve the state-of-the-art sparse training performance with ResNet-50 on ImageNet. More impressively, ITOP achieves dominant performance over the overparameterization-based sparse methods at extreme sparsities. When trained with ResNet-34 on CIFAR-100, ITOP can match the performance of the dense model at an extreme sparsity 98%.
A Sharp Analysis of Model-based Reinforcement Learning with Self-Play
Authors: Liu, Qinghua and Yu, Tiancheng and Bai, Yu and Jin, Chi
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Model-based algorithms—algorithms that explore the environment through building and utilizing an estimated model—are widely used in reinforcement learning practice and theoretically shown to achieve optimal sample efficiency for single-agent reinforcement learning in Markov Decision Processes (MDPs). However, for multi-agent reinforcement learning in Markov games, the current best known sample complexity for model-based algorithms is rather suboptimal and compares unfavorably against recent model-free approaches. In this paper, we present a sharp analysis of model-based self-play algorithms for multi-agent Markov games. We design an algorithm \emphOptimistic Nash Value Iteration (Nash-VI) for two-player zero-sum Markov games that is able to output an $ε$-approximate Nash policy in $\tilde\mathcalO(H^3SAB/ε^2)$ episodes of game playing, where $S$ is the number of states, $A,B$ are the number of actions for the two players respectively, and $H$ is the horizon length. This significantly improves over the best known model-based guarantee of $\tilde\mathcalO(H^4S^2AB/ε^2)$, and is the first that matches the information-theoretic lower bound $Ømega(H^3S(A+B)/ε^2)$ except for a $\min\A,B\$ factor. In addition, our guarantee compares favorably against the best known model-free algorithm if $\min\A,B\=o(H^3)$, and outputs a single Markov policy while existing sample-efficient model-free algorithms output a nested mixture of Markov policies that is in general non-Markov and rather inconvenient to store and execute. We further adapt our analysis to designing a provably efficient task-agnostic algorithm for zero-sum Markov games, and designing the first line of provably sample-efficient algorithms for multi-player general-sum Markov games.
Lottery Ticket Preserves Weight Correlation: Is It Desirable or Not?
Authors: Liu, Ning and Yuan, Geng and Che, Zhengping and Shen, Xuan and Ma, Xiaolong and Jin, Qing and Ren, Jian and Tang, Jian and Liu, Sijia and Wang, Yanzhi
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: In deep model compression, the recent finding "Lottery Ticket Hypothesis" (LTH) pointed out that there could exist a winning ticket (i.e., a properly pruned sub-network together with original weight initialization) that can achieve competitive performance than the original dense network. However, it is not easy to observe such winning property in many scenarios, where for example, a relatively large learning rate is used even if it benefits training the original dense model. In this work, we investigate the underlying condition and rationale behind the winning property, and find that the underlying reason is largely attributed to the correlation between initialized weights and final-trained weights when the learning rate is not sufficiently large. Thus, the existence of winning property is correlated with an insufficient DNN pretraining, and is unlikely to occur for a well-trained DNN. To overcome this limitation, we propose the "pruning & fine-tuning" method that consistently outperforms lottery ticket sparse training under the same pruning algorithm and the same total training epochs. Extensive experiments over multiple deep models (VGG, ResNet, MobileNet-v2) on different datasets have been conducted to justify our proposals.
Group Fisher Pruning for Practical Network Compression
Authors: Liu, Liyang and Zhang, Shilong and Kuang, Zhanghui and Zhou, Aojun and Xue, Jing-Hao and Wang, Xinjiang and Chen, Yimin and Yang, Wenming and Liao, Qingmin and Zhang, Wayne
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Network compression has been widely studied since it is able to reduce the memory and computation cost during inference. However, previous methods seldom deal with complicated structures like residual connections, group/depth-wise convolution and feature pyramid network, where channels of multiple layers are coupled and need to be pruned simultaneously. In this paper, we present a general channel pruning approach that can be applied to various complicated structures. Particularly, we propose a layer grouping algorithm to find coupled channels automatically. Then we derive a unified metric based on Fisher information to evaluate the importance of a single channel and coupled channels. Moreover, we find that inference speedup on GPUs is more correlated with the reduction of memory rather than FLOPs, and thus we employ the memory reduction of each channel to normalize the importance. Our method can be used to prune any structures including those with coupled channels. We conduct extensive experiments on various backbones, including the classic ResNet and ResNeXt, mobile-friendly MobileNetV2, and the NAS-based RegNet, both on image classification and object detection which is under-explored. Experimental results validate that our method can effectively prune sophisticated networks, boosting inference speed without sacrificing accuracy.
Infinite-Dimensional Optimization for Zero-Sum Games via Variational Transport
Authors: Liu, Lewis and Zhang, Yufeng and Yang, Zhuoran and Babanezhad, Reza and Wang, Zhaoran
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Game optimization has been extensively studied when decision variables lie in a finite-dimensional space, of which solutions correspond to pure strategies at the Nash equilibrium (NE), and the gradient descent-ascent (GDA) method works widely in practice. In this paper, we consider infinite-dimensional zero-sum games by a min-max distributional optimization problem over a space of probability measures defined on a continuous variable set, which is inspired by finding a mixed NE for finite-dimensional zero-sum games. We then aim to answer the following question: \textitWill GDA-type algorithms still be provably efficient when extended to infinite-dimensional zero-sum games? To answer this question, we propose a particle-based variational transport algorithm based on GDA in the functional spaces. Specifically, the algorithm performs multi-step functional gradient descent-ascent in the Wasserstein space via pushing two sets of particles in the variable space. By characterizing the gradient estimation error from variational form maximization and the convergence behavior of each player with different objective landscapes, we prove rigorously that the generalized GDA algorithm converges to the NE or the value of the game efficiently for a class of games under the Polyak-Łojasiewicz (PL) condition. To conclude, we provide complete statistical and convergence guarantees for solving an infinite-dimensional zero-sum game via a provably efficient particle-based method. Additionally, our work provides the first thorough statistical analysis for the particle-based algorithm to learn an objective functional with a variational form using universal approximators (\textiti.e., neural networks (NNs)), which is of independent interest.
Noise and Fluctuation of Finite Learning Rate Stochastic Gradient Descent
Authors: Liu, Kangqiao and Ziyin, Liu and Ueda, Masahito
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: In the vanishing learning rate regime, stochastic gradient descent (SGD) is now relatively well understood. In this work, we propose to study the basic properties of SGD and its variants in the non-vanishing learning rate regime. The focus is on deriving exactly solvable results and discussing their implications. The main contributions of this work are to derive the stationary distribution for discrete-time SGD in a quadratic loss function with and without momentum; in particular, one implication of our result is that the fluctuation caused by discrete-time dynamics takes a distorted shape and is dramatically larger than a continuous-time theory could predict. Examples of applications of the proposed theory considered in this work include the approximation error of variants of SGD, the effect of minibatch noise, the optimal Bayesian inference, the escape rate from a sharp minimum, and the stationary covariance of a few second-order methods including damped Newton’s method, natural gradient descent, and Adam.
Multi-layered Network Exploration via Random Walks: From Offline Optimization to Online Learning
Authors: Liu, Xutong and Zuo, Jinhang and Chen, Xiaowei and Chen, Wei and Lui, John C. S.
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Multi-layered network exploration (MuLaNE) problem is an important problem abstracted from many applications. In MuLaNE, there are multiple network layers where each node has an importance weight and each layer is explored by a random walk. The MuLaNE task is to allocate total random walk budget $B$ into each network layer so that the total weights of the unique nodes visited by random walks are maximized. We systematically study this problem from offline optimization to online learning. For the offline optimization setting where the network structure and node weights are known, we provide greedy based constant-ratio approximation algorithms for overlapping networks, and greedy or dynamic-programming based optimal solutions for non-overlapping networks. For the online learning setting, neither the network structure nor the node weights are known initially. We adapt the combinatorial multi-armed bandit framework and design algorithms to learn random walk related parameters and node weights while optimizing the budget allocation in multiple rounds, and prove that they achieve logarithmic regret bounds. Finally, we conduct experiments on a real-world social network dataset to validate our theoretical results.
Relative Positional Encoding for Transformers with Linear Complexity
Authors: Liutkus, Antoine and Cífka, Ondřej and Wu, Shih-Lun and Simsekli, Umut and Yang, Yi-Hsuan and Richard, Gael
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Recent advances in Transformer models allow for unprecedented sequence lengths, due to linear space and time complexity. In the meantime, relative positional encoding (RPE) was proposed as beneficial for classical Transformers and consists in exploiting lags instead of absolute positions for inference. Still, RPE is not available for the recent linear-variants of the Transformer, because it requires the explicit computation of the attention matrix, which is precisely what is avoided by such methods. In this paper, we bridge this gap and present Stochastic Positional Encoding as a way to generate PE that can be used as a replacement to the classical additive (sinusoidal) PE and provably behaves like RPE. The main theoretical contribution is to make a connection between positional encoding and cross-covariance structures of correlated Gaussian processes. We illustrate the performance of our approach on the Long-Range Arena benchmark and on music generation.
Joint Online Learning and Decision-making via Dual Mirror Descent
Authors: Lobos, Alfonso and Grigas, Paul and Wen, Zheng
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: We consider an online revenue maximization problem over a finite time horizon subject to lower and upper bounds on cost. At each period, an agent receives a context vector sampled i.i.d. from an unknown distribution and needs to make a decision adaptively. The revenue and cost functions depend on the context vector as well as some fixed but possibly unknown parameter vector to be learned. We propose a novel offline benchmark and a new algorithm that mixes an online dual mirror descent scheme with a generic parameter learning process. When the parameter vector is known, we demonstrate an $O(\sqrtT)$ regret result as well an $O(\sqrtT)$ bound on the possible constraint violations. When the parameter is not known and must be learned, we demonstrate that the regret and constraint violations are the sums of the previous $O(\sqrtT)$ terms plus terms that directly depend on the convergence of the learning process.
Symmetric Spaces for Graph Embeddings: A Finsler-Riemannian Approach
Authors: Lopez, Federico and Pozzetti, Beatrice and Trettel, Steve and Strube, Michael and Wienhard, Anna
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Learning faithful graph representations as sets of vertex embeddings has become a fundamental intermediary step in a wide range of machine learning applications. We propose the systematic use of symmetric spaces in representation learning, a class encompassing many of the previously used embedding targets. This enables us to introduce a new method, the use of Finsler metrics integrated in a Riemannian optimization scheme, that better adapts to dissimilar structures in the graph. We develop a tool to analyze the embeddings and infer structural properties of the data sets. For implementation, we choose Siegel spaces, a versatile family of symmetric spaces. Our approach outperforms competitive baselines for graph reconstruction tasks on various synthetic and real-world datasets. We further demonstrate its applicability on two downstream tasks, recommender systems and node classification.
HEMET: A Homomorphic-Encryption-Friendly Privacy-Preserving Mobile Neural Network Architecture
Authors: Lou, Qian and Jiang, Lei
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Recently Homomorphic Encryption (HE) is used to implement Privacy-Preserving Neural Networks (PPNNs) that perform inferences directly on encrypted data without decryption. Prior PPNNs adopt mobile network architectures such as SqueezeNet for smaller computing overhead, but we find naïvely using mobile network architectures for a PPNN does not necessarily achieve shorter inference latency. Despite having less parameters, a mobile network architecture typically introduces more layers and increases the HE multiplicative depth of a PPNN, thereby prolonging its inference latency. In this paper, we propose a \textbfHE-friendly privacy-preserving \textbfMobile neural n\textbfETwork architecture, \textbfHEMET. Experimental results show that, compared to state-of-the-art (SOTA) PPNNs, HEMET reduces the inference latency by $59.3%∼ 61.2%$, and improves the inference accuracy by $0.4 % ∼ 0.5%$.
Optimal Complexity in Decentralized Training
Authors: Lu, Yucheng and De Sa, Christopher
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Decentralization is a promising method of scaling up parallel machine learning systems. In this paper, we provide a tight lower bound on the iteration complexity for such methods in a stochastic non-convex setting. Our lower bound reveals a theoretical gap in known convergence rates of many existing decentralized training algorithms, such as D-PSGD. We prove by construction this lower bound is tight and achievable. Motivated by our insights, we further propose DeTAG, a practical gossip-style decentralized algorithm that achieves the lower bound with only a logarithm gap. Empirically, we compare DeTAG with other decentralized algorithms on image classification tasks, and we show DeTAG enjoys faster convergence compared to baselines, especially on unshuffled data and in sparse networks.
DANCE: Enhancing saliency maps using decoys
Authors: Lu, Yang Young and Guo, Wenbo and Xing, Xinyu and Noble, William Stafford
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Saliency methods can make deep neural network predictions more interpretable by identifying a set of critical features in an input sample, such as pixels that contribute most strongly to a prediction made by an image classifier. Unfortunately, recent evidence suggests that many saliency methods poorly perform, especially in situations where gradients are saturated, inputs contain adversarial perturbations, or predictions rely upon inter-feature dependence. To address these issues, we propose a framework, DANCE, which improves the robustness of saliency methods by following a two-step procedure. First, we introduce a perturbation mechanism that subtly varies the input sample without changing its intermediate representations. Using this approach, we can gather a corpus of perturbed ("decoy") data samples while ensuring that the perturbed and original input samples follow similar distributions. Second, we compute saliency maps for the decoy samples and propose a new method to aggregate saliency maps. With this design, we offset influence of gradient saturation. From a theoretical perspective, we show that the aggregated saliency map not only captures inter-feature dependence but, more importantly, is robust against previously described adversarial perturbation methods. Our empirical results suggest that, both qualitatively and quantitatively, DANCE outperforms existing methods in a variety of application domains.
Binary Classification from Multiple Unlabeled Datasets via Surrogate Set Classification
Authors: Lu, Nan and Lei, Shida and Niu, Gang and Sato, Issei and Sugiyama, Masashi
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: To cope with high annotation costs, training a classifier only from weakly supervised data has attracted a great deal of attention these days. Among various approaches, strengthening supervision from completely unsupervised classification is a promising direction, which typically employs class priors as the only supervision and trains a binary classifier from unlabeled (U) datasets. While existing risk-consistent methods are theoretically grounded with high flexibility, they can learn only from two U sets. In this paper, we propose a new approach for binary classification from $m$ U-sets for $m\ge2$. Our key idea is to consider an auxiliary classification task called surrogate set classification (SSC), which is aimed at predicting from which U set each observed sample is drawn. SSC can be solved by a standard (multi-class) classification method, and we use the SSC solution to obtain the final binary classifier through a certain linear-fractional transformation. We built our method in a flexible and efficient end-to-end deep learning framework and prove it to be classifier-consistent. Through experiments, we demonstrate the superiority of our proposed method over state-of-the-art methods.
Variance Reduced Training with Stratified Sampling for Forecasting Models
Authors: Lu, Yucheng and Park, Youngsuk and Chen, Lifan and Wang, Yuyang and De Sa, Christopher and Foster, Dean
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: In large-scale time series forecasting, one often encounters the situation where the temporal patterns of time series, while drifting over time, differ from one another in the same dataset. In this paper, we provably show under such heterogeneity, training a forecasting model with commonly used stochastic optimizers (e.g. SGD) potentially suffers large variance on gradient estimation, and thus incurs long-time training. We show that this issue can be efficiently alleviated via stratification, which allows the optimizer to sample from pre-grouped time series strata. For better trading-off gradient variance and computation complexity, we further propose SCott (Stochastic Stratified Control Variate Gradient Descent), a variance reduced SGD-style optimizer that utilizes stratified sampling via control variate. In theory, we provide the convergence guarantee of SCott on smooth non-convex objectives. Empirically, we evaluate SCott and other baseline optimizers on both synthetic and real-world time series forecasting problems, and demonstrate SCott converges faster with respect to both iterations and wall clock time.
ACE: Explaining cluster from an adversarial perspective
Authors: Lu, Yang Young and Yu, Timothy C and Bonora, Giancarlo and Noble, William Stafford
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: A common workflow in single-cell RNA-seq analysis is to project the data to a latent space, cluster the cells in that space, and identify sets of marker genes that explain the differences among the discovered clusters. A primary drawback to this three-step procedure is that each step is carried out independently, thereby neglecting the effects of the nonlinear embedding and inter-gene dependencies on the selection of marker genes. Here we propose an integrated deep learning framework, Adversarial Clustering Explanation (ACE), that bundles all three steps into a single workflow. The method thus moves away from the notion of "marker genes" to instead identify a panel of explanatory genes. This panel may include genes that are not only enriched but also depleted relative to other cell types, as well as genes that exhibit differences between closely related cell types. Empirically, we demonstrate that ACE is able to identify gene panels that are both highly discriminative and nonredundant, and we demonstrate the applicability of ACE to an image recognition task.
On Monotonic Linear Interpolation of Neural Network Parameters
Authors: Lucas, James R and Bae, Juhan and Zhang, Michael R and Fort, Stanislav and Zemel, Richard and Grosse, Roger B
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Linear interpolation between initial neural network parameters and converged parameters after training with stochastic gradient descent (SGD) typically leads to a monotonic decrease in the training objective. This Monotonic Linear Interpolation (MLI) property, first observed by Goodfellow et al. 2014, persists in spite of the non-convex objectives and highly non-linear training dynamics of neural networks. Extending this work, we evaluate several hypotheses for this property that, to our knowledge, have not yet been explored. Using tools from differential geometry, we draw connections between the interpolated paths in function space and the monotonicity of the network — providing sufficient conditions for the MLI property under mean squared error. While the MLI property holds under various settings (e.g., network architectures and learning problems), we show in practice that networks violating the MLI property can be produced systematically, by encouraging the weights to move far from initialization. The MLI property raises important questions about the loss landscape geometry of neural networks and highlights the need to further study their global properties.
Improving Breadth-Wise Backpropagation in Graph Neural Networks Helps Learning Long-Range Dependencies.
Authors: Lukovnikov, Denis and Fischer, Asja
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: In this work, we focus on the ability of graph neural networks (GNNs) to learn long-range patterns in graphs with edge features. Learning patterns that involve longer paths in the graph, requires using deeper GNNs. However, GNNs suffer from a drop in performance with increasing network depth. To improve the performance of deeper GNNs, previous works have investigated normalization techniques and various types of skip connections. While they are designed to improve depth-wise backpropagation between the representations of the same node in successive layers, they do not improve breadth-wise backpropagation between representations of neighbouring nodes. To analyse the consequences, we design synthetic datasets serving as a testbed for the ability of GNNs to learn long-range patterns. Our analysis shows that several commonly used GNN variants with only depth-wise skip connections indeed have problems learning long-range patterns. They are clearly outperformed by an attention-based GNN architecture that we propose for improving both depth- and breadth-wise backpropagation. We also verify that the presented architecture is competitive on real-world data.
GraphDF: A Discrete Flow Model for Molecular Graph Generation
Authors: Luo, Youzhi and Yan, Keqiang and Ji, Shuiwang
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: We consider the problem of molecular graph generation using deep models. While graphs are discrete, most existing methods use continuous latent variables, resulting in inaccurate modeling of discrete graph structures. In this work, we propose GraphDF, a novel discrete latent variable model for molecular graph generation based on normalizing flow methods. GraphDF uses invertible modulo shift transforms to map discrete latent variables to graph nodes and edges. We show that the use of discrete latent variables reduces computational costs and eliminates the negative effect of dequantization. Comprehensive experimental results show that GraphDF outperforms prior methods on random generation, property optimization, and constrained optimization tasks.
Trajectory Diversity for Zero-Shot Coordination
Authors: Lupu, Andrei and Cui, Brandon and Hu, Hengyuan and Foerster, Jakob
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: We study the problem of zero-shot coordination (ZSC), where agents must independently produce strategies for a collaborative game that are compatible with novel partners not seen during training. Our first contribution is to consider the need for diversity in generating such agents. Because self-play (SP) agents control their own trajectory distribution during training, each policy typically only performs well on this exact distribution. As a result, they achieve low scores in ZSC, since playing with another agent is likely to put them in situations they have not encountered during training. To address this issue, we train a common best response (BR) to a population of agents, which we regulate to be diverse. To this end, we introduce \textitTrajectory Diversity (TrajeDi) – a differentiable objective for generating diverse reinforcement learning policies. We derive TrajeDi as a generalization of the Jensen-Shannon divergence between policies and motivate it experimentally in two simple settings. We then focus on the collaborative card game Hanabi, demonstrating the scalability of our method and improving upon the cross-play scores of both independently trained SP agents and BRs to unregularized populations.
HyperHyperNetwork for the Design of Antenna Arrays
Authors: Lutati, Shahar and Wolf, Lior
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: We present deep learning methods for the design of arrays and single instances of small antennas. Each design instance is conditioned on a target radiation pattern and is required to conform to specific spatial dimensions and to include, as part of its metallic structure, a set of predetermined locations. The solution, in the case of a single antenna, is based on a composite neural network that combines a simulation network, a hypernetwork, and a refinement network. In the design of the antenna array, we add an additional design level and employ a hypernetwork within a hypernetwork. The learning objective is based on measuring the similarity of the obtained radiation pattern to the desired one. Our experiments demonstrate that our approach is able to design novel antennas and antenna arrays that are compliant with the design requirements, considerably better than the baseline methods. We compare the solutions obtained by our method to existing designs and demonstrate a high level of overlap. When designing the antenna array of a cellular phone, the obtained solution displays improved properties over the existing one.
Value Iteration in Continuous Actions, States and Time
Authors: Lutter, Michael and Mannor, Shie and Peters, Jan and Fox, Dieter and Garg, Animesh
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Classical value iteration approaches are not applicable to environments with continuous states and actions. For such environments the states and actions must be discretized, which leads to an exponential increase in computational complexity. In this paper, we propose continuous fitted value iteration (cFVI). This algorithm enables dynamic programming for continuous states and actions with a known dynamics model. Exploiting the continuous time formulation, the optimal policy can be derived for non-linear control-affine dynamics. This closed-form solution enables the efficient extension of value iteration to continuous environments. We show in non-linear control experiments that the dynamic programming solution obtains the same quantitative performance as deep reinforcement learning methods in simulation but excels when transferred to the physical system.The policy obtained by cFVI is more robust to changes in the dynamics despite using only a deterministic model and without explicitly incorporating robustness in the optimization
Meta-Cal: Well-controlled Post-hoc Calibration by Ranking
Authors: Ma, Xingchen and Blaschko, Matthew B.
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: In many applications, it is desirable that a classifier not only makes accurate predictions, but also outputs calibrated posterior probabilities. However, many existing classifiers, especially deep neural network classifiers, tend to be uncalibrated. Post-hoc calibration is a technique to recalibrate a model by learning a calibration map. Existing approaches mostly focus on constructing calibration maps with low calibration errors, however, this quality is inadequate for a calibrator being useful. In this paper, we introduce two constraints that are worth consideration in designing a calibration map for post-hoc calibration. Then we present Meta-Cal, which is built from a base calibrator and a ranking model. Under some mild assumptions, two high-probability bounds are given with respect to these constraints. Empirical results on CIFAR-10, CIFAR-100 and ImageNet and a range of popular network architectures show our proposed method significantly outperforms the current state of the art for post-hoc multi-class classification calibration.
Neural-Pull: Learning Signed Distance Function from Point clouds by Learning to Pull Space onto Surface
Authors: Ma, Baorui and Han, Zhizhong and Liu, Yu-Shen and Zwicker, Matthias
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Reconstructing continuous surfaces from 3D point clouds is a fundamental operation in 3D geometry processing. Several recent state-of-the-art methods address this problem using neural networks to learn signed distance functions (SDFs). In this paper, we introduce Neural-Pull, a new approach that is simple and leads to high quality SDFs. Specifically, we train a neural network to pull query 3D locations to their closest points on the surface using the predicted signed distance values and the gradient at the query locations, both of which are computed by the network itself. The pulling operation moves each query location with a stride given by the distance predicted by the network. Based on the sign of the distance, this may move the query location along or against the direction of the gradient of the SDF. This is a differentiable operation that allows us to update the signed distance value and the gradient simultaneously during training. Our outperforming results under widely used benchmarks demonstrate that we can learn SDFs more accurately and flexibly for surface reconstruction and single image reconstruction than the state-of-the-art methods. Our code and data are available at https://github.com/mabaorui/NeuralPull.
Learning Stochastic Behaviour from Aggregate Data
Authors: Ma, Shaojun and Liu, Shu and Zha, Hongyuan and Zhou, Haomin
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Learning nonlinear dynamics from aggregate data is a challenging problem because the full trajectory of each individual is not available, namely, the individual observed at one time may not be observed at the next time point, or the identity of individual is unavailable. This is in sharp contrast to learning dynamics with full trajectory data, on which the majority of existing methods are based. We propose a novel method using the weak form of Fokker Planck Equation (FPE) — a partial differential equation — to describe the density evolution of data in a sampled form, which is then combined with Wasserstein generative adversarial network (WGAN) in the training process. In such a sample-based framework we are able to learn the nonlinear dynamics from aggregate data without explicitly solving the partial differential equation (PDE) FPE. We demonstrate our approach in the context of a series of synthetic and real-world data sets.
Local Algorithms for Finding Densely Connected Clusters
Authors: Macgregor, Peter and Sun, He
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Local graph clustering is an important algorithmic technique for analysing massive graphs, and has been widely applied in many research fields of data science. While the objective of most (local) graph clustering algorithms is to find a vertex set of low conductance, there has been a sequence of recent studies that highlight the importance of the inter-connection between clusters when analysing real-world datasets. Following this line of research, in this work we study local algorithms for finding a pair of vertex sets defined with respect to their inter-connection and their relationship with the rest of the graph. The key to our analysis is a new reduction technique that relates the structure of multiple sets to a single vertex set in the reduced graph. Among many potential applications, we show that our algorithms successfully recover densely connected clusters in the Interstate Disputes Dataset and the US Migration Dataset.
Learning to Generate Noise for Multi-Attack Robustness
Authors: Madaan, Divyam and Shin, Jinwoo and Hwang, Sung Ju
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Adversarial learning has emerged as one of the successful techniques to circumvent the susceptibility of existing methods against adversarial perturbations. However, the majority of existing defense methods are tailored to defend against a single category of adversarial perturbation (e.g. $\ell_ınfty$-attack). In safety-critical applications, this makes these methods extraneous as the attacker can adopt diverse adversaries to deceive the system. Moreover, training on multiple perturbations simultaneously significantly increases the computational overhead during training. To address these challenges, we propose a novel meta-learning framework that explicitly learns to generate noise to improve the model’s robustness against multiple types of attacks. Its key component is \emphMeta Noise Generator (MNG) that outputs optimal noise to stochastically perturb a given sample, such that it helps lower the error on diverse adversarial perturbations. By utilizing samples generated by MNG, we train a model by enforcing the label consistency across multiple perturbations. We validate the robustness of models trained by our scheme on various datasets and against a wide variety of perturbations, demonstrating that it significantly outperforms the baselines across multiple perturbations with a marginal computational cost.
Learning Interaction Kernels for Agent Systems on Riemannian Manifolds
Authors: Maggioni, Mauro and Miller, Jason J and Qiu, Hongda and Zhong, Ming
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Interacting agent and particle systems are extensively used to model complex phenomena in science and engineering. We consider the problem of learning interaction kernels in these dynamical systems constrained to evolve on Riemannian manifolds from given trajectory data. The models we consider are based on interaction kernels depending on pairwise Riemannian distances between agents, with agents interacting locally along the direction of the shortest geodesic connecting them. We show that our estimators converge at a rate that is independent of the dimension of the state space, and derive bounds on the trajectory estimation error, on the manifold, between the observed and estimated dynamics. We demonstrate the performance of our estimator on two classical first order interacting systems: Opinion Dynamics and a Predator-Swarm system, with each system constrained on two prototypical manifolds, the $2$-dimensional sphere and the Poincaré disk model of hyperbolic space.
Tesseract: Tensorised Actors for Multi-Agent Reinforcement Learning
Authors: Mahajan, Anuj and Samvelyan, Mikayel and Mao, Lei and Makoviychuk, Viktor and Garg, Animesh and Kossaifi, Jean and Whiteson, Shimon and Zhu, Yuke and Anandkumar, Animashree
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: Reinforcement Learning in large action spaces is a challenging problem. This is especially true for cooperative multi-agent reinforcement learning (MARL), which often requires tractable learning while respecting various constraints like communication budget and information about other agents. In this work, we focus on the fundamental hurdle affecting both value-based and policy-gradient approaches: an exponential blowup of the action space with the number of agents. For value-based methods, it poses challenges in accurately representing the optimal value function for value-based methods, thus inducing suboptimality. For policy gradient methods, it renders the critic ineffective and exacerbates the problem of the lagging critic. We show that from a learning theory perspective, both problems can be addressed by accurately representing the associated action-value function with a low-complexity hypothesis class. This requires accurately modelling the agent interactions in a sample efficient way. To this end, we propose a novel tensorised formulation of the Bellman equation. This gives rise to our method Tesseract, which utilises the view of Q-function seen as a tensor where the modes correspond to action spaces of different agents. Algorithms derived from Tesseract decompose the Q-tensor across the agents and utilise low-rank tensor approximations to model the agent interactions relevant to the task. We provide PAC analysis for Tesseract based algorithms and highlight their relevance to the class of rich observation MDPs. Empirical results in different domains confirm the gains in sample efficiency using Tesseract as supported by the theory.
Domain Generalization using Causal Matching
Authors: Mahajan, Divyat and Tople, Shruti and Sharma, Amit
Published in: Proceedings of the 38th International Conference on Machine Learning (Main Conference Track), 2021

Abstract: In the domain generalization literature, a common objective is to learn representations independent of the domain after conditioning on the class label. We show that this objective is not sufficient: there exist counter-examples where a model fails to generalize to unseen domains even after satisfying class-conditional domain invariance. We formalize this observation through a structural causal model and show the importance of modeling within-class variations for generalization. Specifically, classes contain objects that characterize specific causal features, and domains can be interpreted as interventions on these objects that change non-causal features. We highlight an alternative condition: inputs across domains should have the same representation if they are derived from the same object. Based on this objective, we propose matching-based algorithms when base objects are observed (e.g., through data augmentation) and approximate the objective when objects are not observed (MatchDG). Our simple matching-based algorithms are competitive to prior work on out-of-domain accuracy for rotated MNIST, Fashion-MNIST, PACS, and Chest-Xray datasets. Our method MatchDG also recovers ground-truth object matches: on MNIST and Fashion-MNIST, top-10 matches from MatchDG have over 50% overlap with ground-truth matches.