mtybilly/Instruct2DS huggingface dataset:
Optimal Algorithms for Stochastic Multi-Level Compositional Optimization
Authors: Jiang, Wei and Wang, Bokun and Wang, Yibo and Zhang, Lijun and Yang, Tianbao
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: In this paper, we investigate the problem of stochastic multi-level compositional optimization, where the objective function is a composition of multiple smooth but possibly non-convex functions. Existing methods for solving this problem either suffer from sub-optimal sample complexities or need a huge batch size. To address this limitation, we propose a Stochastic Multi-level Variance Reduction method (SMVR), which achieves the optimal sample complexity of $\mathcalOłeft(1 / ε^3i̊ght)$ to find an $ε$-stationary point for non-convex objectives. Furthermore, when the objective function satisfies the convexity or Polyak-Łojasiewicz (PL) condition, we propose a stage-wise variant of SMVR and improve the sample complexity to $\mathcalOłeft(1 / ε^2\g̊ht)$ for convex functions or $\mathcalOłeft(1 /(με)\rh̊t)$ for non-convex functions satisfying the $μ$-PL condition. The latter result implies the same complexity for $μ$-strongly convex functions. To make use of adaptive learning rates, we also develop Adaptive SMVR, which achieves the same optimal complexities but converges faster in practice. All our complexities match the lower bounds not only in terms of $ε$ but also in terms of $μ$ (for PL or strongly convex functions), without using a large batch size in each iteration.
Antibody-Antigen Docking and Design via Hierarchical Structure Refinement
Authors: Jin, Wengong and Barzilay, Dr.Regina and Jaakkola, Tommi
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Computational antibody design seeks to automatically create an antibody that binds to an antigen. The binding affinity is governed by the 3D binding interface where antibody residues (paratope) closely interact with antigen residues (epitope). Thus, the key question of antibody design is how to predict the 3D paratope-epitope complex (i.e., docking) for paratope generation. In this paper, we propose a new model called Hierarchical Structure Refinement Network (HSRN) for paratope docking and design. During docking, HSRN employs a hierarchical message passing network to predict atomic forces and use them to refine a binding complex in an iterative, equivariant manner. During generation, its autoregressive decoder progressively docks generated paratopes and builds a geometric representation of the binding interface to guide the next residue choice. Our results show that HSRN significantly outperforms prior state-of-the-art on paratope docking and design benchmarks.
Sharpened Quasi-Newton Methods: Faster Superlinear Rate and Larger Local Convergence Neighborhood
Authors: Jin, Qiujiang and Koppel, Alec and Rajawat, Ketan and Mokhtari, Aryan
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Non-asymptotic analysis of quasi-Newton methods have received a lot of attention recently. In particular, several works have established a non-asymptotic superlinear rate of $$\mathcalO((1/\sqrtt)^t)$$ for the (classic) BFGS method by exploiting the fact that its error of Newton direction approximation approaches zero. Moreover, a greedy variant of the BFGS method was recently proposed which accelerates the convergence of BFGS by directly approximating the Hessian matrix, instead of Newton direction, and achieves a fast local quadratic convergence rate. Alas, the local quadratic convergence of Greedy-BFGS requires way more updates compared to the number of iterations that BFGS requires for a local superlinear rate. This is due to the fact that in Greedy-BFGS the Hessian is directly approximated and the Newton direction approximation may not be as accurate as the one for BFGS. In this paper, we close this gap and present a novel BFGS method that has the best of two worlds. More precisely, it leverages the approximation ideas of both BFGS and Greedy-BFGS to properly approximate both the Newton direction and the Hessian matrix. Our theoretical results show that our method out-performs both BFGS and Greedy-BFGS in terms of convergence rate, while it reaches its quadratic convergence rate with fewer steps compared to Greedy-BFGS. Numerical experiments on various datasets also confirm our theoretical findings.
The Power of Exploiter: Provable Multi-Agent RL in Large State Spaces
Authors: Jin, Chi and Liu, Qinghua and Yu, Tiancheng
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Modern reinforcement learning (RL) commonly engages practical problems with large state spaces, where function approximation must be deployed to approximate either the value function or the policy. While recent progresses in RL theory address a rich set of RL problems with general function approximation, such successes are mostly restricted to the single-agent setting. It remains elusive how to extend these results to multi-agent RL, especially in the face of new game-theoretical challenges. This paper considers two-player zero-sum Markov Games (MGs). We propose a new algorithm that can provably find the Nash equilibrium policy using a polynomial number of samples, for any MG with low <em>multi-agent Bellman-Eluder dimension</em>—a new complexity measure adapted from its single-agent version (Jin et al., 2021). A key component of our new algorithm is the exploiter, which facilitates the learning of the main player by deliberately exploiting her weakness. Our theoretical framework is generic, which applies to a wide range of models including but not limited to tabular MGs, MGs with linear or kernel function approximation, and MGs with rich observations.
Domain Adaptation for Time Series Forecasting via Attention Sharing
Authors: Jin, Xiaoyong and Park, Youngsuk and Maddix, Danielle and Wang, Hao and Wang, Yuyang
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Recently, deep neural networks have gained increasing popularity in the field of time series forecasting. A primary reason for their success is their ability to effectively capture complex temporal dynamics across multiple related time series. The advantages of these deep forecasters only start to emerge in the presence of a sufficient amount of data. This poses a challenge for typical forecasting problems in practice, where there is a limited number of time series or observations per time series, or both. To cope with this data scarcity issue, we propose a novel domain adaptation framework, Domain Adaptation Forecaster (DAF). DAF leverages statistical strengths from a relevant domain with abundant data samples (source) to improve the performance on the domain of interest with limited data (target). In particular, we use an attention-based shared module with a domain discriminator across domains and private modules for individual domains. We induce domain-invariant latent features (queries and keys) and retrain domain-specific features (values) simultaneously to enable joint training of forecasters on source and target domains. A main insight is that our design of aligning keys allows the target domain to leverage source time series even with different characteristics. Extensive experiments on various domains demonstrate that our proposed method outperforms state-of-the-art baselines on synthetic and real-world datasets, and ablation studies verify the effectiveness of our design choices.
Accelerated Federated Learning with Decoupled Adaptive Optimization
Authors: Jin, Jiayin and Ren, Jiaxiang and Zhou, Yang and Lyu, Lingjuan and Liu, Ji and Dou, Dejing
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: The federated learning (FL) framework enables edge clients to collaboratively learn a shared inference model while keeping privacy of training data on clients. Recently, many heuristics efforts have been made to generalize centralized adaptive optimization methods, such as SGDM, Adam, AdaGrad, etc., to federated settings for improving convergence and accuracy. However, there is still a paucity of theoretical principles on where to and how to design and utilize adaptive optimization methods in federated settings. This work aims to develop novel adaptive optimization methods for FL from the perspective of dynamics of ordinary differential equations (ODEs). First, an analytic framework is established to build a connection between federated optimization methods and decompositions of ODEs of corresponding centralized optimizers. Second, based on this analytic framework, a momentum decoupling adaptive optimization method, FedDA, is developed to fully utilize the global momentum on each local iteration and accelerate the training convergence. Last but not least, full batch gradients are utilized to mimic centralized optimization in the end of the training process to ensure the convergence and overcome the possible inconsistency caused by adaptive optimization methods.
Supervised Off-Policy Ranking
Authors: Jin, Yue and Zhang, Yue and Qin, Tao and Zhang, Xudong and Yuan, Jian and Li, Houqiang and Liu, Tie-Yan
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Off-policy evaluation (OPE) is to evaluate a target policy with data generated by other policies. Most previous OPE methods focus on precisely estimating the true performance of a policy. We observe that in many applications, (1) the end goal of OPE is to compare two or multiple candidate policies and choose a good one, which is a much simpler task than precisely evaluating their true performance; and (2) there are usually multiple policies that have been deployed to serve users in real-world systems and thus the true performance of these policies can be known. Inspired by the two observations, in this work, we study a new problem, supervised off-policy ranking (SOPR), which aims to rank a set of target policies based on supervised learning by leveraging off-policy data and policies with known performance. We propose a method to solve SOPR, which learns a policy scoring model by minimizing a ranking loss of the training policies rather than estimating the precise policy performance. The scoring model in our method, a hierarchical Transformer based model, maps a set of state-action pairs to a score, where the state of each pair comes from the off-policy data and the action is taken by a target policy on the state in an offline manner. Extensive experiments on public datasets show that our method outperforms baseline methods in terms of rank correlation, regret value, and stability. Our code is publicly available at GitHub.
Input-agnostic Certified Group Fairness via Gaussian Parameter Smoothing
Authors: Jin, Jiayin and Zhang, Zeru and Zhou, Yang and Wu, Lingfei
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Only recently, researchers attempt to provide classification algorithms with provable group fairness guarantees. Most of these algorithms suffer from harassment caused by the requirement that the training and deployment data follow the same distribution. This paper proposes an input-agnostic certified group fairness algorithm, FairSmooth, for improving the fairness of classification models while maintaining the remarkable prediction accuracy. A Gaussian parameter smoothing method is developed to transform base classifiers into their smooth versions. An optimal individual smooth classifier is learnt for each group with only the data regarding the group and an overall smooth classifier for all groups is generated by averaging the parameters of all the individual smooth ones. By leveraging the theory of nonlinear functional analysis, the smooth classifiers are reformulated as output functions of a Nemytskii operator. Theoretical analysis is conducted to derive that the Nemytskii operator is smooth and induces a Frechet differentiable smooth manifold. We theoretically demonstrate that the smooth manifold has a global Lipschitz constant that is independent of the domain of the input data, which derives the input-agnostic certified group fairness.
Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations
Authors: Jo, Jaehyeong and Lee, Seul and Hwang, Sung Ju
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Generating graph-structured data requires learning the underlying distribution of graphs. Yet, this is a challenging problem, and the previous graph generative methods either fail to capture the permutation-invariance property of graphs or cannot sufficiently model the complex dependency between nodes and edges, which is crucial for generating real-world graphs such as molecules. To overcome such limitations, we propose a novel score-based generative model for graphs with a continuous-time framework. Specifically, we propose a new graph diffusion process that models the joint distribution of the nodes and edges through a system of stochastic differential equations (SDEs). Then, we derive novel score matching objectives tailored for the proposed diffusion process to estimate the gradient of the joint log-density with respect to each component, and introduce a new solver for the system of SDEs to efficiently sample from the reverse diffusion process. We validate our graph generation method on diverse datasets, on which it either achieves significantly superior or competitive performance to the baselines. Further analysis shows that our method is able to generate molecules that lie close to the training distribution yet do not violate the chemical valency rule, demonstrating the effectiveness of the system of SDEs in modeling the node-edge relationships.
Choosing Answers in Epsilon-Best-Answer Identification for Linear Bandits
Authors: Jourdan, Marc and Degenne, Rémy
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: In pure-exploration problems, information is gathered sequentially to answer a question on the stochastic environment. While best-arm identification for linear bandits has been extensively studied in recent years, few works have been dedicated to identifying one arm that is $ɛ$-close to the best one (and not exactly the best one). In this problem with several correct answers, an identification algorithm should focus on one candidate among those answers and verify that it is correct. We demonstrate that picking the answer with highest mean does not allow an algorithm to reach asymptotic optimality in terms of expected sample complexity. Instead, a <em>furthest answer</em> should be identified.                Using that insight to choose the candidate answer carefully, we develop a simple procedure to adapt best-arm identification algorithms to tackle $ɛ$-best-answer identification in transductive linear stochastic bandits. Finally, we propose an asymptotically optimal algorithm for this setting, which is shown to achieve competitive empirical performance against existing modified best-arm identification algorithms.
Robust Fine-Tuning of Deep Neural Networks with Hessian-based Generalization Guarantees
Authors: Ju, Haotian and Li, Dongyue and Zhang, Hongyang R
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: We consider transfer learning approaches that fine-tune a pretrained deep neural network on a target task. We investigate generalization properties of fine-tuning to understand the problem of overfitting, which often happens in practice. Previous works have shown that constraining the distance from the initialization of fine-tuning improves generalization. Using a PAC-Bayesian analysis, we observe that besides distance from initialization, Hessians affect generalization through the noise stability of deep neural networks against noise injections. Motivated by the observation, we develop Hessian distance-based generalization bounds for a wide range of fine-tuning methods. Next, we investigate the robustness of fine-tuning with noisy labels. We design an algorithm that incorporates consistent losses and distance-based regularization for fine-tuning. Additionally, we prove a generalization error bound of our algorithm under class conditional independent noise in the training dataset labels. We perform a detailed empirical study of our algorithm on various noisy environments and architectures. For example, on six image classification tasks whose training labels are generated with programmatic labeling, we show a 3.26% accuracy improvement over prior methods. Meanwhile, the Hessian distance measure of the fine-tuned network using our algorithm decreases by six times more than existing approaches.
Robust alignment of cross-session recordings of neural population activity by behaviour via unsupervised domain adaptation
Authors: Jude, Justin and Perich, Matthew and Miller, Lee and Hennig, Matthias
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Neural population activity relating to behaviour is assumed to be inherently low-dimensional despite the observed high dimensionality of data recorded using multi-electrode arrays. Therefore, predicting behaviour from neural population recordings has been shown to be most effective when using latent variable models. Over time however, the activity of single neurons can drift, and different neurons will be recorded due to movement of implanted neural probes. This means that a decoder trained to predict behaviour on one day performs worse when tested on a different day. On the other hand, evidence suggests that the latent dynamics underlying behaviour may be stable even over months and years. Based on this idea, we introduce a model capable of inferring behaviourally relevant latent dynamics from previously unseen data recorded from the same animal, without any need for decoder recalibration. We show that unsupervised domain adaptation combined with a sequential variational autoencoder, trained on several sessions, can achieve good generalisation to unseen data and correctly predict behaviour where conventional methods fail. Our results further support the hypothesis that behaviour-related neural dynamics are low-dimensional and stable over time, and will enable more effective and flexible use of brain computer interface technologies.
On Measuring Causal Contributions via do-interventions
Authors: Jung, Yonghan and Kasiviswanathan, Shiva and Tian, Jin and Janzing, Dominik and Bloebaum, Patrick and Bareinboim, Elias
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Causal contributions measure the strengths of different causes to a target quantity. Understanding causal contributions is important in empirical sciences and data-driven disciplines since it allows to answer practical queries like “what are the contributions of each cause to the effect?” In this paper, we develop a principled method for quantifying causal contributions. First, we provide desiderata of properties axioms that causal contribution measures should satisfy and propose the do-Shapley values (inspired by do-interventions [Pearl, 2000]) as a unique method satisfying these properties. Next, we develop a criterion under which the do-Shapley values can be efficiently inferred from non-experimental data. Finally, we provide do-Shapley estimators exhibiting consistency, computational feasibility, and statistical robustness. Simulation results corroborate with the theory.
Efficient Approximate Inference for Stationary Kernel on Frequency Domain
Authors: Jung, Yohan and Song, Kyungwoo and Park, Jinkyoo
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Based on the Fourier duality between a stationary kernel and its spectral density, modeling the spectral density using a Gaussian mixture density enables one to construct a flexible kernel, known as a Spectral Mixture kernel, that can model any stationary kernel. However, despite its expressive power, training this kernel is typically difficult because scalability and overfitting issues often arise due to a large number of training parameters. To resolve these issues, we propose an approximate inference method for estimating the Spectral mixture kernel hyperparameters. Specifically, we approximate this kernel by using the finite random spectral points based on Random Fourier Feature and optimize the parameters for the distribution of spectral points by sampling-based variational inference. To improve this inference procedure, we analyze the training loss and propose two special methods: a sampling method of spectral points to reduce the error of the approximate kernel in training, and an approximate natural gradient to accelerate the convergence of parameter inference.
Sketching Algorithms and Lower Bounds for Ridge Regression
Authors: Kacham, Praneeth and Woodruff, David
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: We give a sketching-based iterative algorithm that computes a $1+ɛ$ approximate solution for the ridge regression problem $\min_x \|Ax-b\|_2^2 +łambda\|x\|_2^2$ where $A ın R^n \times d$ with $d \ge n$. Our algorithm, for a constant number of iterations (requiring a constant number of passes over the input), improves upon earlier work (Chowdhury et al.) by requiring that the sketching matrix only has a weaker Approximate Matrix Multiplication (AMM) guarantee that depends on $ɛ$, along with a constant subspace embedding guarantee. The earlier work instead requires that the sketching matrix has a subspace embedding guarantee that depends on $ɛ$. For example, to produce a $1+ɛ$ approximate solution in $1$ iteration, which requires $2$ passes over the input, our algorithm requires the OSNAP embedding to have $m= O(nσ^2/łambdaɛ)$ rows with a sparsity parameter $s = O(łog(n))$, whereas the earlier algorithm of Chowdhury et al. with the same number of rows of OSNAP requires a sparsity $s = O(\sqrtσ^2/łambdaɛ · łog(n))$, where $σ = øpnormA$ is the spectral norm of the matrix $A$. We also show that this algorithm can be used to give faster algorithms for kernel ridge regression. Finally, we show that the sketch size required for our algorithm is essentially optimal for a natural framework of algorithms for ridge regression by proving lower bounds on oblivious sketching matrices for AMM. The sketch size lower bounds for AMM may be of independent interest.
Flashlight: Enabling Innovation in Tools for Machine Learning
Authors: Kahn, Jacob D and Pratap, Vineel and Likhomanenko, Tatiana and Xu, Qiantong and Hannun, Awni and Cai, Jeff and Tomasello, Paden and Lee, Ann and Grave, Edouard and Avidov, Gilad and Steiner, Benoit and Liptchinsky, Vitaliy and Synnaeve, Gabriel and Collobert, Ronan
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: As the computational requirements for machine learning systems and the size and complexity of machine learning frameworks increases, essential framework innovation has become challenging. While computational needs have driven recent compiler, networking, and hardware advancements, utilization of those advancements by machine learning tools is occurring at a slower pace. This is in part due to the difficulties involved in prototyping new computational paradigms with existing frameworks. Large frameworks prioritize machine learning researchers and practitioners as end users and pay comparatively little attention to systems researchers who can push frameworks forward — we argue that both are equally important stakeholders. We introduce Flashlight, an open-source library built to spur innovation in machine learning tools and systems by prioritizing open, modular, customizable internals and state-of-the-art, research-ready models and training setups across a variety of domains. Flashlight allows systems researchers to rapidly prototype and experiment with novel ideas in machine learning computation and has low overhead, competing with and often outperforming other popular machine learning frameworks. We see Flashlight as a tool enabling research that can benefit widely used libraries downstream and bring machine learning and systems researchers closer together.
Learning-based Optimisation of Particle Accelerators Under Partial Observability Without Real-World Training
Authors: Kaiser, Jan and Stein, Oliver and Eichler, Annika
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: In recent work, it has been shown that reinforcement learning (RL) is capable of solving a variety of problems at sometimes super-human performance levels. But despite continued advances in the field, applying RL to complex real-world control and optimisation problems has proven difficult. In this contribution, we demonstrate how to successfully apply RL to the optimisation of a highly complex real-world machine – specifically a linear particle accelerator – in an only partially observable setting and without requiring training on the real machine. Our method outperforms conventional optimisation algorithms in both the achieved result and time taken as well as already achieving close to human-level performance. We expect that such automation of machine optimisation will push the limits of operability, increase machine availability and lead to a paradigm shift in how such machines are operated, ultimately facilitating advances in a variety of fields, such as science and medicine among many others.
Stochastic Deep Networks with Linear Competing Units for Model-Agnostic Meta-Learning
Authors: Kalais, Konstantinos and Chatzis, Sotirios
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: This work addresses meta-learning (ML) by considering deep networks with stochastic local winner-takes-all (LWTA) activations. This type of network units results in sparse representations from each model layer, as the units are organized into blocks where only one unit generates a non-zero output. The main operating principle of the introduced units rely on stochastic principles, as the network performs posterior sampling over competing units to select the winner. Therefore, the proposed networks are explicitly designed to extract input data representations of sparse stochastic nature, as opposed to the currently standard deterministic representation paradigm. Our approach produces state-of-the-art predictive accuracy on few-shot image classification and regression experiments, as well as reduced predictive error on an active learning setting; these improvements come with an immensely reduced computational cost. Code is available at: https://github.com/Kkalais/StochLWTA-ML
Doubly Robust Distributionally Robust Off-Policy Evaluation and Learning
Authors: Kallus, Nathan and Mao, Xiaojie and Wang, Kaiwen and Zhou, Zhengyuan
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Off-policy evaluation and learning (OPE/L) use offline observational data to make better decisions, which is crucial in applications where online experimentation is limited. However, depending entirely on logged data, OPE/L is sensitive to environment distribution shifts — discrepancies between the data-generating environment and that where policies are deployed. Si et al., (2020) proposed distributionally robust OPE/L (DROPE/L) to address this, but the proposal relies on inverse-propensity weighting, whose estimation error and regret will deteriorate if propensities are nonparametrically estimated and whose variance is suboptimal even if not. For standard, non-robust, OPE/L, this is solved by doubly robust (DR) methods, but they do not naturally extend to the more complex DROPE/L, which involves a worst-case expectation. In this paper, we propose the first DR algorithms for DROPE/L with KL-divergence uncertainty sets. For evaluation, we propose Localized Doubly Robust DROPE (LDR$^2$OPE) and show that it achieves semiparametric efficiency under weak product rates conditions. Thanks to a localization technique, LDR$^2$OPE only requires fitting a small number of regressions, just like DR methods for standard OPE. For learning, we propose Continuum Doubly Robust DROPL (CDR$^2$OPL) and show that, under a product rate condition involving a continuum of regressions, it enjoys a fast regret rate of $O(N^-1/2)$ even when unknown propensities are nonparametrically estimated. We empirically validate our algorithms in simulations and further extend our results to general $f$-divergence uncertainty sets.
Improved Rates for Differentially Private Stochastic Convex Optimization with Heavy-Tailed Data
Authors: Kamath, Gautam and Liu, Xingtu and Zhang, Huanyu
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: We study stochastic convex optimization with heavy-tailed data under the constraint of differential privacy (DP). Most prior work on this problem is restricted to the case where the loss function is Lipschitz. Instead, as introduced by Wang, Xiao, Devadas, and Xu i̧teWangXDX20, we study general convex loss functions with the assumption that the distribution of gradients has bounded $k$-th moments. We provide improved upper bounds on the excess population risk under concentrated DP for convex and strongly convex loss functions. Along the way, we derive new algorithms for private mean estimation of heavy-tailed distributions, under both pure and concentrated DP. Finally, we prove nearly-matching lower bounds for private stochastic convex optimization with strongly convex losses and mean estimation, showing new separations between pure and concentrated DP.
Comprehensive Analysis of Negative Sampling in Knowledge Graph Representation Learning
Authors: Kamigaito, Hidetaka and Hayashi, Katsuhiko
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Negative sampling (NS) loss plays an important role in learning knowledge graph embedding (KGE) to handle a huge number of entities. However, the performance of KGE degrades without hyperparameters such as the margin term and number of negative samples in NS loss being appropriately selected. Currently, empirical hyperparameter tuning addresses this problem at the cost of computational time. To solve this problem, we theoretically analyzed NS loss to assist hyperparameter tuning and understand the better use of the NS loss in KGE learning. Our theoretical analysis showed that scoring methods with restricted value ranges, such as TransE and RotatE, require appropriate adjustment of the margin term or the number of negative samples different from those without restricted value ranges, such as RESCAL, ComplEx, and DistMult. We also propose subsampling methods specialized for the NS loss in KGE studied from a theoretical aspect. Our empirical analysis on the FB15k-237, WN18RR, and YAGO3-10 datasets showed that the results of actually trained models agree with our theoretical findings.
Matching Learned Causal Effects of Neural Networks with Domain Priors
Authors: Kancheti, Sai Srinivas and Reddy, Abbavaram Gowtham and Balasubramanian, Vineeth N and Sharma, Amit
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: A trained neural network can be interpreted as a structural causal model (SCM) that provides the effect of changing input variables on the model’s output. However, if training data contains both causal and correlational relationships, a model that optimizes prediction accuracy may not necessarily learn the true causal relationships between input and output variables. On the other hand, expert users often have prior knowledge of the causal relationship between certain input variables and output from domain knowledge. Therefore, we propose a regularization method that aligns the learned causal effects of a neural network with domain priors, including both direct and total causal effects. We show that this approach can generalize to different kinds of domain priors, including monotonicity of causal effect of an input variable on output or zero causal effect of a variable on output for purposes of fairness. Our experiments on twelve benchmark datasets show its utility in regularizing a neural network model to maintain desired causal effects, without compromising on accuracy. Importantly, we also show that a model thus trained is robust and gets improved accuracy on noisy inputs.
Deduplicating Training Data Mitigates Privacy Risks in Language Models
Authors: Kandpal, Nikhil and Wallace, Eric and Raffel, Colin
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Past work has shown that large language models are susceptible to privacy attacks, where adversaries generate sequences from a trained model and detect which sequences are memorized from the training set. In this work, we show that the success of these attacks is largely due to duplication in commonly used web-scraped training sets. We first show that the rate at which language models regenerate training sequences is superlinearly related to a sequence’s count in the training set. For instance, a sequence that is present 10 times in the training data is on average generated 1000x more often than a sequence that is present only once. We next show that existing methods for detecting memorized sequences have near-chance accuracy on non-duplicated training sequences. Finally, we find that after applying methods to deduplicate training data, language models are considerably more secure against these types of privacy attacks. Taken together, our results motivate an increased focus on deduplication in privacy-sensitive applications and a reevaluation of the practicality of existing privacy attacks.
Lyapunov Density Models: Constraining Distribution Shift in Learning-Based Control
Authors: Kang, Katie and Gradu, Paula and Choi, Jason J and Janner, Michael and Tomlin, Claire and Levine, Sergey
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Learned models and policies can generalize effectively when evaluated within the distribution of the training data, but can produce unpredictable and erroneous outputs on out-of-distribution inputs. In order to avoid distribution shift when deploying learning-based control algorithms, we seek a mechanism to constrain the agent to states and actions that resemble those that the method was trained on. In control theory, Lyapunov stability and control-invariant sets allow us to make guarantees about controllers that stabilize the system around specific states, while in machine learning, density models allow us to estimate the training data distribution. Can we combine these two concepts, producing learning-based control algorithms that constrain the system to in-distribution states using only in-distribution actions? In this paper, we propose to do this by combining concepts from Lyapunov stability and density estimation, introducing Lyapunov density models: a generalization of control Lyapunov functions and density models that provides guarantees about an agent’s ability to stay in-distribution over its entire trajectory.
Forget-free Continual Learning with Winning Subnetworks
Authors: Kang, Haeyong and Mina, Rusty John Lloyd and Madjid, Sultan Rizky Hikmawan and Yoon, Jaehong and Hasegawa-Johnson, Mark and Hwang, Sung Ju and Yoo, Chang D.
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Inspired by Lottery Ticket Hypothesis that competitive subnetworks exist within a dense network, we propose a continual learning method referred to as Winning SubNetworks (WSN), which sequentially learns and selects an optimal subnetwork for each task. Specifically, WSN jointly learns the model weights and task-adaptive binary masks pertaining to subnetworks associated with each task whilst attempting to select a small set of weights to be activated (winning ticket) by reusing weights of the prior subnetworks. The proposed method is inherently immune to catastrophic forgetting as each selected subnetwork model does not infringe upon other subnetworks. Binary masks spawned per winning ticket are encoded into one N-bit binary digit mask, then compressed using Huffman coding for a sub-linear increase in network capacity with respect to the number of tasks.
Differentially Private Approximate Quantiles
Authors: Kaplan, Haim and Schnapp, Shachar and Stemmer, Uri
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: In this work we study the problem of differentially private (DP) quantiles, in which given dataset $X$ and quantiles $q_1, ..., q_m ın [0,1]$, we want to output $m$ quantile estimations which are as close as possible to the true quantiles and preserve DP. We describe a simple recursive DP algorithm, which we call Approximate Quantiles (AQ), for this task. We give a worst case upper bound on its error, and show that its error is much lower than of previous implementations on several different datasets. Furthermore, it gets this low error while running time two orders of magnitude faster that the best previous implementation.
Simultaneous Graph Signal Clustering and Graph Learning
Authors: Karaaslanli, Abdullah and Aviyente, Selin
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Graph learning (GL) aims to infer the topology of an unknown graph from a set of observations on its nodes, i.e., graph signals. While most of the existing GL approaches focus on homogeneous datasets, in many real world applications, data is heterogeneous, where graph signals are clustered and each cluster is associated with a different graph. In this paper, we address the problem of learning multiple graphs from heterogeneous data by formulating an optimization problem for joint graph signal clustering and graph topology inference. In particular, our approach extends spectral clustering by partitioning the graph signals not only based on their pairwise similarities but also their smoothness with respect to the graphs associated with the clusters. The proposed method also learns the representative graph for each cluster using the smoothness of the graph signals with respect to the graph topology. The resulting optimization problem is solved with an efficient block-coordinate descent algorithm and results on simulated and real data indicate the effectiveness of the proposed method.
Composing Partial Differential Equations with Physics-Aware Neural Networks
Authors: Karlbauer, Matthias and Praditia, Timothy and Otte, Sebastian and Oladyshkin, Sergey and Nowak, Wolfgang and Butz, Martin V.
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: We introduce a compositional physics-aware FInite volume Neural Network (FINN) for learning spatiotemporal advection-diffusion processes. FINN implements a new way of combining the learning abilities of artificial neural networks with physical and structural knowledge from numerical simulation by modeling the constituents of partial differential equations (PDEs) in a compositional manner. Results on both one- and two-dimensional PDEs (Burgers’, diffusion-sorption, diffusion-reaction, Allen–Cahn) demonstrate FINN’s superior modeling accuracy and excellent out-of-distribution generalization ability beyond initial and boundary conditions. With only one tenth of the number of parameters on average, FINN outperforms pure machine learning and other state-of-the-art physics-aware models in all cases—often even by multiple orders of magnitude. Moreover, FINN outperforms a calibrated physical model when approximating sparse real-world data in a diffusion-sorption scenario, confirming its generalization abilities and showing explanatory potential by revealing the unknown retardation factor of the observed process.
Meta-Learning Hypothesis Spaces for Sequential Decision-making
Authors: Kassraie, Parnian and Rothfuss, Jonas and Krause, Andreas
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Obtaining reliable, adaptive confidence sets for prediction functions (hypotheses) is a central challenge in sequential decision-making tasks, such as bandits and model-based reinforcement learning. These confidence sets typically rely on prior assumptions on the hypothesis space, e.g., the known kernel of a Reproducing Kernel Hilbert Space (RKHS). Hand-designing such kernels is error prone, and misspecification may lead to poor or unsafe performance. In this work, we propose to meta-learn a kernel from offline data (Meta-KeL). For the case where the unknown kernel is a combination of known base kernels, we develop an estimator based on structured sparsity. Under mild conditions, we guarantee that our estimated RKHS yields valid confidence sets that, with increasing amounts of offline data, become as tight as those given the true unknown kernel. We demonstrate our approach on the kernelized bandits problem (a.k.a. Bayesian optimization), where we establish regret bounds competitive with those given the true kernel. We also empirically evaluate the effectiveness of our approach on a Bayesian optimization task.
FOCUS: Familiar Objects in Common and Uncommon Settings
Authors: Kattakinda, Priyatham and Feizi, Soheil
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Standard training datasets for deep learning often do not contain objects in uncommon and rare settings (e.g., “a plane on water”, “a car in snowy weather”). This can cause models trained on these datasets to incorrectly predict objects that are typical for the context in the image, rather than identifying the objects that are actually present. In this paper, we introduce FOCUS (Familiar Objects in Common and Uncommon Settings), a dataset for stress-testing the generalization power of deep image classifiers. By leveraging the power of modern search engines, we deliberately gather data containing objects in common and uncommon settings; in a wide range of locations, weather conditions, and time of day. We present a detailed analysis of the performance of various popular image classifiers on our dataset and demonstrate a clear drop in accuracy when classifying images in uncommon settings. We also show that finetuning a model on our dataset drastically improves its ability to focus on the object of interest leading to better generalization. Lastly, we leverage FOCUS to machine annotate additional visual attributes for the entirety of ImageNet. We believe that our dataset will aid researchers in understanding the inability of deep models to generalize well to uncommon settings and drive future work on improving their distributional robustness.
Training OOD Detectors in their Natural Habitats
Authors: Katz-Samuels, Julian and Nakhleh, Julia B and Nowak, Robert and Li, Yixuan
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Out-of-distribution (OOD) detection is important for machine learning models deployed in the wild. Recent methods use auxiliary outlier data to regularize the model for improved OOD detection. However, these approaches make a strong distributional assumption that the auxiliary outlier data is completely separable from the in-distribution (ID) data. In this paper, we propose a novel framework that leverages wild mixture data—that naturally consists of both ID and OOD samples. Such wild data is abundant and arises freely upon deploying a machine learning classifier in their natural habitats. Our key idea is to formulate a constrained optimization problem and to show how to tractably solve it. Our learning objective maximizes the OOD detection rate, subject to constraints on the classification error of ID data and on the OOD error rate of ID examples. We extensively evaluate our approach on common OOD detection tasks and demonstrate superior performance. Code is available at https://github.com/jkatzsam/woods_ood.
Robustness Implies Generalization via Data-Dependent Generalization Bounds
Authors: Kawaguchi, Kenji and Deng, Zhun and Luh, Kyle and Huang, Jiaoyang
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: This paper proves that robustness implies generalization via data-dependent generalization bounds. As a result, robustness and generalization are shown to be connected closely in a data-dependent manner. Our bounds improve previous bounds in two directions, to solve an open problem that has seen little development since 2010. The first is to reduce the dependence on the covering number. The second is to remove the dependence on the hypothesis space. We present several examples, including ones for lasso and deep learning, in which our bounds are provably preferable. The experiments on real-world data and theoretical models demonstrate near-exponential improvements in various situations. To achieve these improvements, we do not require additional assumptions on the unknown distribution; instead, we only incorporate an observable and computable property of the training samples. A key technical innovation is an improved concentration bound for multinomial random variables that is of independent interest beyond robustness and generalization.
Generating Distributional Adversarial Examples to Evade Statistical Detectors
Authors: Kaya, Yigitcan and Zafar, Muhammad Bilal and Aydore, Sergul and Rauschmayr, Nathalie and Kenthapadi, Krishnaram
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Deep neural networks (DNNs) are known to be highly vulnerable to adversarial examples (AEs) that include malicious perturbations. Assumptions about the statistical differences between natural and adversarial inputs are commonplace in many detection techniques. As a best practice, AE detectors are evaluated against ’adaptive’ attackers who actively perturb their inputs to avoid detection. Due to the difficulties in designing adaptive attacks, however, recent work suggests that most detectors have incomplete evaluation. We aim to fill this gap by designing a generic adaptive attack against detectors: the ’statistical indistinguishability attack’ (SIA). SIA optimizes a novel objective to craft adversarial examples (AEs) that follow the same distribution as the natural inputs with respect to DNN representations. Our objective targets all DNN layers simultaneously as we show that AEs being indistinguishable at one layer might fail to be so at other layers. SIA is formulated around evading distributional detectors that inspect a set of AEs as a whole and is also effective against four individual AE detectors, two dataset shift detectors, and an out-of-distribution sample detector, curated from published works. This suggests that SIA can be a reliable tool for evaluating the security of a range of detectors.