mtybilly/Instruct2DS huggingface dataset:
Deep Laplacian-based Options for Temporally-Extended Exploration
Authors: Martin Klissarov, Marlos C. Machado
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Selecting exploratory actions that generate a rich stream of experience for better learning is a fundamental challenge in reinforcement learning (RL). An approach to tackle this problem consists in selecting actions according to specific policies for an extended period of time, also known as options. A recent line of work to derive such exploratory options builds upon the eigenfunctions of the graph Laplacian. Importantly, until now these methods have been mostly limited to tabular domains where (1) the graph Laplacian matrix was either given or could be fully estimated, (2) performing eigendecomposition on this matrix was computationally tractable, and (3) value functions could be learned exactly. Additionally, these methods required a separate option discovery phase. These assumptions are fundamentally not scalable. In this paper we address these limitations and show how recent results for directly approximating the eigenfunctions of the Laplacian can be leveraged to truly scale up options-based exploration. To do so, we introduce a fully online deep RL algorithm for discovering Laplacian-based options and evaluate our approach on a variety of pixel-based tasks. We compare to several state-of-the-art exploration methods and show that our approach is effective, general, and especially promising in non-stationary settings.
Generalized Reductions: Making any Hierarchical Clustering Fair and Balanced with Low Cost
Authors: Marina Knittel, Max Springer, John P Dickerson, Mohammadtaghi Hajiaghayi
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Clustering is a fundamental building block of modern statistical analysis pipelines. Fair clustering has seen much attention from the machine learning community in recent years. We are some of the first to study fairness in the context of hierarchical clustering, after the results of Ahmadian et al. from NeurIPS in 2020. We evaluate our results using Dasgupta’s cost function, perhaps one of the most prevalent theoretical metrics for hierarchical clustering evaluation. Our work vastly improves the previous $O(n^5/6polyłog(n))$ fair approximation for cost to a near polylogarithmic $O(n^δ polyłog(n))$ fair approximation for any constant $δın(0,1)$. This result establishes a cost fairness tradeoff and extends to broader fairness constraints than the previous work. We also show how to alter existing hierarchical clusterings to guarantee fairness and cluster balance across any level in the hierarchy.
Can We Scale Transformers to Predict Parameters of Diverse ImageNet Models?
Authors: Boris Knyazev, Doha Hwang, Simon Lacoste-Julien
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Pretraining a neural network on a large dataset is becoming a cornerstone in machine learning that is within the reach of only a few communities with large-resources. We aim at an ambitious goal of democratizing pretraining. Towards that goal, we train and release a single neural network that can predict high quality ImageNet parameters of other neural networks. By using predicted parameters for initialization we are able to boost training of diverse ImageNet models available in PyTorch. When transferred to other datasets, models initialized with predicted parameters also converge faster and reach competitive final performance.
Online Learning with Feedback Graphs: The True Shape of Regret
Authors: Tomáš Kocák, Alexandra Carpentier
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Sequential learning with feedback graphs is a natural extension of the multi-armed bandit problem where the problem is equipped with an underlying graph structure that provides additional information - playing an action reveals the losses of all the neighbors of the action. This problem was introduced by Mannor & Shamir (2011) and received considerable attention in recent years. It is generally stated in the literature that the minimax regret rate for this problem is of order $\sqrtα T$, where $α$ is the independence number of the graph, and $T$ is the time horizon. However, this is proven only when the number of rounds $T$ is larger than $α^3$, which poses a significant restriction for the usability of this result in large graphs. In this paper, we define a new quantity $R^*$, called the <em>problem complexity</em>, and prove that the minimax regret is proportional to $R^*$ for any graph and time horizon $T$. Introducing an intricate exploration strategy, we define the Exp3-EX algorithm that achieves the minimax optimal regret bound and becomes the first provably optimal algorithm for this setting, even if $T$ is smaller than $α^3$.
Grounding Language Models to Images for Multimodal Inputs and Outputs
Authors: Jing Yu Koh, Ruslan Salakhutdinov, Daniel Fried
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We propose an efficient method to ground pretrained text-only language models to the visual domain, enabling them to process arbitrarily interleaved image-and-text data, and generate text interleaved with retrieved images. Our method leverages the abilities of language models learnt from large scale text-only pretraining, such as in-context learning and free-form text generation. We keep the language model frozen, and finetune input and output linear layers to enable cross-modality interactions. This allows our model to process arbitrarily interleaved image-and-text inputs, and generate free-form text interleaved with retrieved images. We achieve strong zero-shot performance on grounded tasks such as contextual image retrieval and multimodal dialogue, and showcase compelling interactive abilities. Our approach works with any off-the-shelf language model and paves the way towards an effective, general solution for leveraging pretrained language models in visually grounded settings.
Rigid Body Flows for Sampling Molecular Crystal Structures
Authors: Jonas Köhler, Michele Invernizzi, Pim De Haan, Frank Noe
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type of normalizing flow that is tailored for modeling positions and orientations of multiple objects in three-dimensional space, such as molecules in a crystal. Our approach is based on two key ideas: first, we define smooth and expressive flows on the group of unit quaternions, which allows us to capture the continuous rotational motion of rigid bodies; second, we use the double cover property of unit quaternions to define a proper density on the rotation group. This ensures that our model can be trained using standard likelihood-based methods or variational inference with respect to a thermodynamic target density. We evaluate the method by training Boltzmann generators for two molecular examples, namely the multi-modal density of a tetrahedral system in an external field and the ice XI phase in the TIP4P water model. Our flows can be combined with flows operating on the internal degrees of freedom of molecules and constitute an important step towards the modeling of distributions of many interacting molecules.
Enabling First-Order Gradient-Based Learning for Equilibrium Computation in Markets
Authors: Nils Kohring, Fabian Raoul Pieroth, Martin Bichler
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Understanding and analyzing markets is crucial, yet analytical equilibrium solutions remain largely infeasible. Recent breakthroughs in equilibrium computation rely on zeroth-order policy gradient estimation. These approaches commonly suffer from high variance and are computationally expensive. The use of fully differentiable simulators would enable more efficient gradient estimation. However, the discrete allocation of goods in economic simulations is a non-differentiable operation. This renders the first-order Monte Carlo gradient estimator inapplicable and the learning feedback systematically misleading. We propose a novel smoothing technique that creates a surrogate market game, in which first-order methods can be applied. We provide theoretical bounds on the resulting bias which justifies solving the smoothed game instead. These bounds also allow choosing the smoothing strength a priori such that the resulting estimate has low variance. Furthermore, we validate our approach via numerous empirical experiments. Our method theoretically and empirically outperforms zeroth-order methods in approximation quality and computational efficiency.
Revisiting Gradient Clipping: Stochastic bias and tight convergence guarantees
Authors: Anastasia Koloskova, Hadrien Hendrikx, Sebastian U Stich
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Gradient clipping is a popular modification to standard (stochastic) gradient descent, at every iteration limiting the gradient norm to a certain value $c >0$. It is widely used for example for stabilizing the training of deep learning models (Goodfellow et al., 2016), or for enforcing differential privacy (Abadi et al., 2016). Despite popularity and simplicity of the clipping mechanism, its convergence guarantees often require specific values of $c$ and strong noise assumptions. In this paper, we give convergence guarantees that show precise dependence on arbitrary clipping thresholds $c$ and show that our guarantees are tight with both deterministic and stochastic gradients. In particular, we show that (i) for deterministic gradient descent, the clipping threshold only affects the higher-order terms of convergence, (ii) in the stochastic setting convergence to the true optimum cannot be guaranteed under the standard noise assumption, even under arbitrary small step-sizes. We give matching upper and lower bounds for convergence of the gradient norm when running clipped SGD, and illustrate these results with experiments.
On Computing Optimal Tree Ensembles
Authors: Christian Komusiewicz, Pascal Kunz, Frank Sommer, Manuel Sorge
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Random forests and, more generally, (decision-)tree ensembles are widely used methods for classification and regression. Recent algorithmic advances allow to compute decision trees that are optimal for various measures such as their size or depth. We are not aware of such research for tree ensembles and aim to contribute to this area. Mainly, we provide two novel algorithms and corresponding lower bounds. First, we are able to carry over and substantially improve on tractability results for decision trees, obtaining a $(6δ D S)^S · \mathrmpoly$-time algorithm, where $S$ is the number of cuts in the tree ensemble, $D$ the largest domain size, and $δ$ is the largest number of features in which two examples differ. To achieve this, we introduce the witness-tree technique which also seems promising for practice. Second, we show that dynamic programming, which has been successful for decision trees, may also be viable for tree ensembles, providing an $\ell^n · \mathrmpoly$-time algorithm, where $\ell$ is the number of trees and $n$ the number of examples. Finally, we compare the number of cuts necessary to classify training data sets for decision trees and tree ensembles, showing that ensembles may need exponentially fewer cuts for increasing number of trees.
GOAT: A Global Transformer on Large-scale Graphs
Authors: Kezhi Kong, Jiuhai Chen, John Kirchenbauer, Renkun Ni, C. Bayan Bruss, Tom Goldstein
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Graph transformers have been competitive on graph classification tasks, but they fail to outperform Graph Neural Networks (GNNs) on node classification, which is a common task performed on large-scale graphs for industrial applications. Meanwhile, existing GNN architectures are limited in their ability to perform equally well on both homophilious and heterophilious graphs as their inductive biases are generally tailored to only one setting. To address these issues, we propose GOAT, a scalable global graph transformer. In GOAT, each node conceptually attends to all the nodes in the graph and homophily/heterophily relationships can be learnt adaptively from the data. We provide theoretical justification for our approximate global self-attention scheme, and show it to be scalable to large-scale graphs. We demonstrate the competitiveness of GOAT on both heterophilious and homophilious graphs with millions of nodes.
Autoregressive Diffusion Model for Graph Generation
Authors: Lingkai Kong, Jiaming Cui, Haotian Sun, Yuchen Zhuang, B. Aditya Prakash, Chao Zhang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Diffusion-based graph generative models have recently obtained promising results for graph generation. However, existing diffusion-based graph generative models are mostly one-shot generative models that apply Gaussian diffusion in the dequantized adjacency matrix space. Such a strategy can suffer from difficulty in model training, slow sampling speed, and incapability of incorporating constraints. We propose an <em>autoregressive diffusion</em> model for graph generation. Unlike existing methods, we define a node-absorbing diffusion process that operates directly in the discrete graph space. For forward diffusion, we design a <em>diffusion ordering network</em>, which learns a data-dependent node absorbing ordering from graph topology. For reverse generation, we design a <em>denoising network</em> that uses the reverse node ordering to efficiently reconstruct the graph by predicting the node type of the new node and its edges with previously denoised nodes at a time. Based on the permutation invariance of graph, we show that the two networks can be jointly trained by optimizing a simple lower bound of data likelihood. Our experiments on six diverse generic graph datasets and two molecule datasets show that our model achieves better or comparable generation performance with previous state-of-the-art, and meanwhile enjoys fast generation speed.
End-to-End Full-Atom Antibody Design
Authors: Xiangzhe Kong, Wenbing Huang, Yang Liu
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Antibody design is an essential yet challenging task in various domains like therapeutics and biology. There are two major defects in current learning-based methods: 1) tackling only a certain subtask of the whole antibody design pipeline, making them suboptimal or resource-intensive. 2) omitting either the framework regions or side chains, thus incapable of capturing the full-atom geometry. To address these pitfalls, we propose dynamic Multi-channel Equivariant grAph Network (dyMEAN), an end-to-end full-atom model for E(3)-equivariant antibody design given the epitope and the incomplete sequence of the antibody. Specifically, we first explore structural initialization as a knowledgeable guess of the antibody structure and then propose shadow paratope to bridge the epitope-antibody connections. Both 1D sequences and 3D structures are updated via an adaptive multi-channel equivariant encoder that is able to process protein residues of variable sizes when considering full atoms. Finally, the updated antibody is docked to the epitope via the alignment of the shadow paratope. Experiments on epitope-binding CDR-H3 design, complex structure prediction, and affinity optimization demonstrate the superiority of our end-to-end framework and full-atom modeling.
Covariate balancing using the integral probability metric for causal inference
Authors: Insung Kong, Yuha Park, Joonhyuk Jung, Kwonsang Lee, Yongdai Kim
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Weighting methods in causal inference have been widely used to achieve a desirable level of covariate balancing. However, the existing weighting methods have desirable theoretical properties only when a certain model, either the propensity score or outcome regression model, is correctly specified. In addition, the corresponding estimators do not behave well for finite samples due to large variance even when the model is correctly specified. In this paper, we consider to use the integral probability metric (IPM), which is a metric between two probability measures, for covariate balancing. Optimal weights are determined so that weighted empirical distributions for the treated and control groups have the smallest IPM value for a given set of discriminators. We prove that the corresponding estimator can be consistent without correctly specifying any model (neither the propensity score nor the outcome regression model). In addition, we empirically show that our proposed method outperforms existing weighting methods with large margins for finite samples.
Masked Bayesian Neural Networks : Theoretical Guarantee and its Posterior Inference
Authors: Insung Kong, Dongyoon Yang, Jongjin Lee, Ilsang Ohn, Gyuseung Baek, Yongdai Kim
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Bayesian approaches for learning deep neural networks (BNN) have been received much attention and successfully applied to various applications. Particularly, BNNs have the merit of having better generalization ability as well as better uncertainty quantification. For the success of BNN, search an appropriate architecture of the neural networks is an important task, and various algorithms to find good sparse neural networks have been proposed. In this paper, we propose a new node-sparse BNN model which has good theoretical properties and is computationally feasible. We prove that the posterior concentration rate to the true model is near minimax optimal and adaptive to the smoothness of the true model. In particular the adaptiveness is the first of its kind for node-sparse BNNs. In addition, we develop a novel MCMC algorithm which makes the Bayesian inference of the node-sparse BNN model feasible in practice.
Parameter-Level Soft-Masking for Continual Learning
Authors: Tatsuya Konishi, Mori Kurokawa, Chihiro Ono, Zixuan Ke, Gyuhak Kim, Bing Liu
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Existing research on task incremental learning in continual learning has primarily focused on preventing catastrophic forgetting (CF). Although several techniques have achieved learning with no CF, they attain it by letting each task monopolize a sub-network in a shared network, which seriously limits knowledge transfer (KT) and causes over-consumption of the network capacity, i.e., as more tasks are learned, the performance deteriorates. The goal of this paper is threefold: (1) overcoming CF, (2) encouraging KT, and (3) tackling the capacity problem. A novel technique (called SPG) is proposed that soft-masks (partially blocks) parameter updating in training based on the importance of each parameter to old tasks. Each task still uses the full network, i.e., no monopoly of any part of the network by any task, which enables maximum KT and reduction in capacity usage. To our knowledge, this is the first work that soft-masks a model at the parameter-level for continual learning. Extensive experiments demonstrate the effectiveness of SPG in achieving all three objectives. More notably, it attains significant transfer of knowledge not only among similar tasks (with shared knowledge) but also among dissimilar tasks (with little shared knowledge) while mitigating CF.
Pretraining Language Models with Human Preferences
Authors: Tomasz Korbak, Kejian Shi, Angelica Chen, Rasika Vinayak Bhalerao, Christopher Buckley, Jason Phang, Samuel R. Bowman, Ethan Perez
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Language models (LMs) are pretrained to imitate text from large and diverse datasets that contain content that would violate human preferences if generated by an LM: falsehoods, offensive comments, personally identifiable information, low-quality or buggy code, among others. Here, we explore alternative objectives for pretraining LMs in a way that also guides them to generate text aligned with human preferences. We benchmark five objectives for pretraining with human feedback across three tasks and study how they affect the alignment and capabilities of pretrained LMs. We find a Pareto-optimal and simple approach among those we explored: conditional training, or learning distribution over tokens conditional on their human preference scores. Conditional training reduces the rate of undesirable content by up to an order of magnitude, both when generating without a prompt and with an adversarially-chosen prompt. Moreover, conditional training maintains the downstream task performance of standard LM pretraining, both before and after task-specific finetuning. Pretraining with human feedback results in much better preference satisfaction than standard LM pretraining followed by finetuning with feedback, i.e., learning and then unlearning undesirable behavior. Our results suggest that we should move beyond imitation learning when pretraining LMs and incorporate human preferences from the start of training.
Detecting Adversarial Directions in Deep Reinforcement Learning to Make Robust Decisions
Authors: Ezgi Korkmaz, Jonah Brown-Cohen
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Learning in MDPs with highly complex state representations is currently possible due to multiple advancements in reinforcement learning algorithm design. However, this incline in complexity, and furthermore the increase in the dimensions of the observation came at the cost of volatility that can be taken advantage of via adversarial attacks (i.e. moving along worst-case directions in the observation space). To solve this policy instability problem we propose a novel method to detect the presence of these non-robust directions via local quadratic approximation of the deep neural policy loss. Our method provides a theoretical basis for the fundamental cut-off between safe observations and adversarial observations. Furthermore, our technique is computationally efficient, and does not depend on the methods used to produce the worst-case directions. We conduct extensive experiments in the Arcade Learning Environment with several different adversarial attack techniques. Most significantly, we demonstrate the effectiveness of our approach even in the setting where non-robust directions are explicitly optimized to circumvent our proposed method.
Ewald-based Long-Range Message Passing for Molecular Graphs
Authors: Arthur Kosmala, Johannes Gasteiger, Nicholas Gao, Stephan Günnemann
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Neural architectures that learn potential energy surfaces from molecular data have undergone fast improvement in recent years. A key driver of this success is the Message Passing Neural Network (MPNN) paradigm. Its favorable scaling with system size partly relies upon a spatial distance limit on messages. While this focus on locality is a useful inductive bias, it also impedes the learning of long-range interactions such as electrostatics and van der Waals forces. To address this drawback, we propose Ewald message passing: a nonlocal Fourier space scheme which limits interactions via a cutoff on frequency instead of distance, and is theoretically well-founded in the Ewald summation method. It can serve as an augmentation on top of existing MPNN architectures as it is computationally inexpensive and agnostic to architectural details. We test the approach with four baseline models and two datasets containing diverse periodic (OC20) and aperiodic structures (OE62). Across all models and datasets, we observe robust improvements in energy mean absolute errors, averaging 10% on OC20 and 16% on OE62. Our analysis shows an outsize impact of these improvements on structures with high long-range contributions to the ground-truth energy.
TabDDPM: Modelling Tabular Data with Diffusion Models
Authors: Akim Kotelnikov, Dmitry Baranchuk, Ivan Rubachev, Artem Babenko
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Denoising diffusion probabilistic models are becoming the leading generative modeling paradigm for many important data modalities. Being the most prevalent in the computer vision community, diffusion models have recently gained some attention in other domains, including speech, NLP, and graph-like data. In this work, we investigate if the framework of diffusion models can be advantageous for general tabular problems, where data points are typically represented by vectors of heterogeneous features. The inherent heterogeneity of tabular data makes it quite challenging for accurate modeling since the individual features can be of a completely different nature, i.e., some of them can be continuous and some can be discrete. To address such data types, we introduce TabDDPM — a diffusion model that can be universally applied to any tabular dataset and handles any feature types. We extensively evaluate TabDDPM on a wide set of benchmarks and demonstrate its superiority over existing GAN/VAE alternatives, which is consistent with the advantage of diffusion models in other fields.
Randomized Schur Complement Views for Graph Contrastive Learning
Authors: Vignesh Kothapalli
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We introduce a randomized topological augmentor based on Schur complements for Graph Contrastive Learning (GCL). Given a graph laplacian matrix, the technique generates unbiased approximations of its Schur complements and treats the corresponding graphs as augmented views. We discuss the benefits of our approach, provide theoretical justifications and present connections with graph diffusion. Unlike previous efforts, we study the empirical effectiveness of the augmentor in a controlled fashion by varying the design choices for subsequent GCL phases, such as encoding and contrasting. Extensive experiments on node and graph classification benchmarks demonstrate that our technique consistently outperforms pre-defined and adaptive augmentation approaches to achieve state-of-the-art results.
Benign Overfitting in Two-layer ReLU Convolutional Neural Networks
Authors: Yiwen Kou, Zixiang Chen, Yuanzhou Chen, Quanquan Gu
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Modern deep learning models with great expressive power can be trained to overfit the training data but still generalize well. This phenomenon is referred to as benign overfitting. Recently, a few studies have attempted to theoretically understand benign overfitting in neural networks. However, these works are either limited to neural networks with smooth activation functions or to the neural tangent kernel regime. How and when benign overfitting can occur in ReLU neural networks remains an open problem. In this work, we seek to answer this question by establishing algorithm-dependent risk bounds for learning two-layer ReLU convolutional neural networks with label-flipping noise. We show that, under mild conditions, the neural network trained by gradient descent can achieve near-zero training loss and Bayes optimal test risk. Our result also reveals a sharp transition between benign and harmful overfitting under different conditions on data distribution in terms of test risk. Experiments on synthetic data back up our theory.
Variational Mixture of HyperGenerators for Learning Distributions over Functions
Authors: Batuhan Koyuncu, Pablo Sanchez Martin, Ignacio Peis, Pablo M. Olmos, Isabel Valera
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recent approaches build on implicit neural representations (INRs) to propose generative models over function spaces. However, they are computationally costly when dealing with inference tasks, such as missing data imputation, or directly cannot tackle them. In this work, we propose a novel deep generative model, named VaMoH. VaMoH combines the capabilities of modeling continuous functions using INRs and the inference capabilities of Variational Autoencoders (VAEs). In addition, VaMoH relies on a normalizing flow to define the prior, and a mixture of hypernetworks to parametrize the data log-likelihood. This gives VaMoH a high expressive capability and interpretability. Through experiments on a diverse range of data types, such as images, voxels, and climate data, we show that VaMoH can effectively learn rich distributions over continuous functions. Furthermore, it can perform inference-related tasks, such as conditional super-resolution generation and in-painting, as well or better than previous approaches, while being less computationally demanding.
Gradient Descent Monotonically Decreases the Sharpness of Gradient Flow Solutions in Scalar Networks and Beyond
Authors: Itai Kreisler, Mor Shpigel Nacson, Daniel Soudry, Yair Carmon
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recent research shows that when Gradient Descent (GD) is applied to neural networks, the loss almost never decreases monotonically. Instead, the loss oscillates as gradient descent converges to its “Edge of Stability” (EoS). Here, we find a quantity that does decrease monotonically throughout GD training: the sharpness attained by the gradient flow solution (GFS)—the solution that would be obtained if, from now until convergence, we train with an infinitesimal step size. Theoretically, we analyze scalar neural networks with the squared loss, perhaps the simplest setting where the EoS phenomena still occur. In this model, we prove that the GFS sharpness decreases monotonically. Using this result, we characterize settings where GD provably converges to the EoS in scalar networks. Empirically, we show that GD monotonically decreases the GFS sharpness in a squared regression model as well as practical neural network architectures.
Estimation Beyond Data Reweighting: Kernel Method of Moments
Authors: Heiner Kremer, Yassine Nemmour, Bernhard Schölkopf, Jia-Jie Zhu
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Moment restrictions and their conditional counterparts emerge in many areas of machine learning and statistics ranging from causal inference to reinforcement learning. Estimators for these tasks, generally called methods of moments, include the prominent generalized method of moments (GMM) which has recently gained attention in causal inference. GMM is a special case of the broader family of empirical likelihood estimators which are based on approximating a population distribution by means of minimizing a $ǎrphi$-divergence to an empirical distribution. However, the use of $\řphi$-divergences effectively limits the candidate distributions to reweightings of the data samples. We lift this long-standing limitation and provide a method of moments that goes beyond data reweighting. This is achieved by defining an empirical likelihood estimator based on maximum mean discrepancy which we term the kernel method of moments (KMM). We provide a variant of our estimator for conditional moment restrictions and show that it is asymptotically first-order optimal for such problems. Finally, we show that our method achieves competitive performance on several conditional moment restriction tasks.
Multi-Task Differential Privacy Under Distribution Skew
Authors: Walid Krichene, Prateek Jain, Shuang Song, Mukund Sundararajan, Abhradeep Guha Thakurta, Li Zhang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We study the problem of multi-task learning under user-level differential privacy, in which n users contribute data to m tasks, each involving a subset of users. One important aspect of the problem, that can significantly impact quality, is the distribution skew among tasks. Tasks that have much fewer data samples than others are more susceptible to the noise added for privacy. It is natural to ask whether algorithms can adapt to this skew to improve the overall utility. We give a systematic analysis of the problem, by studying how to optimally allocate a user’s privacy budget among tasks. We propose a generic algorithm, based on an adaptive reweighting of the empirical loss, and show that in the presence of distribution skew, this gives a quantifiable improvement of excess empirical risk. Experimental studies on recommendation problems that exhibit a long tail of small tasks, demonstrate that our methods significantly improve utility, achieving the state of the art on two standard benchmarks.
Towards Bridging the Gaps between the Right to Explanation and the Right to be Forgotten
Authors: Satyapriya Krishna, Jiaqi Ma, Himabindu Lakkaraju
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The Right to Explanation and the Right to be Forgotten are two important principles outlined to regulate algorithmic decision making and data usage in real-world applications. While the right to explanation allows individuals to request an actionable explanation for an algorithmic decision, the right to be forgotten grants them the right to ask for their data to be deleted from all the databases and models of an organization. Intuitively, enforcing the right to be forgotten may trigger model updates which in turn invalidate previously provided explanations, thus violating the right to explanation. In this work, we investigate the technical implications arising due to the interference between the two aforementioned regulatory principles, and propose the first algorithmic framework to resolve the tension between them. To this end, we formulate a novel optimization problem to generate explanations that are robust to model updates due to the removal of training data instances by data deletion requests. We then derive an efficient approximation algorithm to handle the combinatorial complexity of this optimization problem. We theoretically demonstrate that our method generates explanations that are provably robust to worst-case data deletion requests with bounded costs in case of linear models and certain classes of non-linear models. Extensive experimentation with real-world datasets demonstrates the efficacy of the proposed framework.
Graph Neural Tangent Kernel: Convergence on Large Graphs
Authors: Sanjukta Krishnagopal, Luana Ruiz
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Graph neural networks (GNNs) achieve remarkable performance in graph machine learning tasks but can be hard to train on large-graph data, where their learning dynamics are not well understood. We investigate the training dynamics of large-graph GNNs using graph neural tangent kernels (GNTKs) and graphons. In the limit of large width, optimization of an overparametrized NN is equivalent to kernel regression on the NTK. Here, we investigate how the GNTK evolves as another independent dimension is varied: the graph size. We use graphons to define limit objects—graphon NNs for GNNs, and graphon NTKs for GNTKs—, and prove that, on a sequence of graphs, the GNTKs converge to the graphon NTK. We further prove that the spectrum of the GNTK, which is related to the problem’s learning directions, converges to the spectrum of the GNTK. This implies that in the large-graph limit, the GNTK fitted on a graph of moderate size can be used to solve the same task on the large graph, and to infer the learning dynamics of the large-graph GNN. These results are verified empirically on node regression and classification tasks.
Diffusion Models for Black-Box Optimization
Authors: Siddarth Krishnamoorthy, Satvik Mehul Mashkaria, Aditya Grover
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The goal of offline black-box optimization (BBO) is to optimize an expensive black-box function using a fixed dataset of function evaluations. Prior works consider forward approaches that learn surrogates to the black-box function and inverse approaches that directly map function values to corresponding points in the input domain of the black-box function. These approaches are limited by the quality of the offline dataset and the difficulty in learning one-to-many mappings in high dimensions, respectively. We propose Denoising Diffusion Optimization Models (DDOM), a new inverse approach for offline black-box optimization based on diffusion models. Given an offline dataset, DDOM learns a conditional generative model over the domain of the black-box function conditioned on the function values. We investigate several design choices in DDOM, such as reweighting the dataset to focus on high function values and the use of classifier-free guidance at test-time to enable generalization to function values that can even exceed the dataset maxima. Empirically, we conduct experiments on the Design-Bench benchmark (Trabucco et al., 2022) and show that DDOM achieves results competitive with state-of-the-art baselines.
Learning to Design Analog Circuits to Meet Threshold Specifications
Authors: Dmitrii Krylov, Pooya Khajeh, Junhan Ouyang, Thomas Reeves, Tongkai Liu, Hiba Ajmal, Hamidreza Aghasi, Roy Fox
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Automated design of analog and radio-frequency circuits using supervised or reinforcement learning from simulation data has recently been studied as an alternative to manual expert design. It is straightforward for a design agent to learn an inverse function from desired performance metrics to circuit parameters. However, it is more common for a user to have threshold performance criteria rather than an exact target vector of feasible performance measures. In this work, we propose a method for generating from simulation data a dataset on which a system can be trained via supervised learning to design circuits to meet threshold specifications. We moreover perform the to-date most extensive evaluation of automated analog circuit design, including experimenting in a significantly more diverse set of circuits than in prior work, covering linear, nonlinear, and autonomous circuit configurations, and show that our method consistently reaches success rate better than 90% at 5% error margin, while also improving data efficiency by upward of an order of magnitude.
Variance Control for Distributional Reinforcement Learning
Authors: Qi Kuang, Zhoufan Zhu, Liwen Zhang, Fan Zhou
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Although distributional reinforcement learning (DRL) has been widely examined in the past few years, very few studies investigate the validity of the obtained Q-function estimator in the distributional setting. To fully understand how the approximation errors of the Q-function affect the whole training process, we do some error analysis and theoretically show how to reduce both the bias and the variance of the error terms. With this new understanding, we construct a new estimator Quantiled Expansion Mean (QEM) and introduce a new DRL algorithm (QEMRL) from the statistical perspective. We extensively evaluate our QEMRL algorithm on a variety of Atari and Mujoco benchmark tasks and demonstrate that QEMRL achieves significant improvement over baseline algorithms in terms of sample efficiency and convergence performance.
Hierarchical Imitation Learning with Vector Quantized Models
Authors: Kalle Kujanpää, Joni Pajarinen, Alexander Ilin
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The ability to plan actions on multiple levels of abstraction enables intelligent agents to solve complex tasks effectively. However, learning the models for both low and high-level planning from demonstrations has proven challenging, especially with higher-dimensional inputs. To address this issue, we propose to use reinforcement learning to identify subgoals in expert trajectories by associating the magnitude of the rewards with the predictability of low-level actions given the state and the chosen subgoal. We build a vector-quantized generative model for the identified subgoals to perform subgoal-level planning. In experiments, the algorithm excels at solving complex, long-horizon decision-making problems outperforming state-of-the-art. Because of its ability to plan, our algorithm can find better trajectories than the ones in the training set.
SinDDM: A Single Image Denoising Diffusion Model
Authors: Vladimir Kulikov, Shahar Yadin, Matan Kleiner, Tomer Michaeli
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Denoising diffusion models (DDMs) have led to staggering performance leaps in image generation, editing and restoration. However, existing DDMs use very large datasets for training. Here, we introduce a framework for training a DDM on a single image. Our method, which we coin SinDDM, learns the internal statistics of the training image by using a multi-scale diffusion process. To drive the reverse diffusion process, we use a fully-convolutional light-weight denoiser, which is conditioned on both the noise level and the scale. This architecture allows generating samples of arbitrary dimensions, in a coarse-to-fine manner. As we illustrate, SinDDM generates diverse high-quality samples, and is applicable in a wide array of tasks, including style transfer and harmonization. Furthermore, it can be easily guided by external supervision. Particularly, we demonstrate text-guided generation from a single image using a pre-trained CLIP model.
Towards Explaining Distribution Shifts
Authors: Sean Kulinski, David I. Inouye
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: A distribution shift can have fundamental consequences such as signaling a change in the operating environment or significantly reducing the accuracy of downstream models. Thus, understanding distribution shifts is critical for examining and hopefully mitigating the effect of such a shift. Most prior work has focused on merely detecting if a shift has occurred and assumes any detected shift can be understood and handled appropriately by a human operator. We hope to aid in these manual mitigation tasks by explaining the distribution shift using interpretable transportation maps from the original distribution to the shifted one. We derive our interpretable mappings from a relaxation of the optimal transport problem, where the candidate mappings are restricted to a set of interpretable mappings. We then use a wide array of quintessential examples of distribution shift in real-world tabular, text, and image cases to showcase how our explanatory mappings provide a better balance between detail and interpretability than baseline explanations by both visual inspection and our PercentExplained metric.
Featured Graph Coarsening with Similarity Guarantees
Authors: Manoj Kumar, Anurag Sharma, Shashwat Saxena, Sandeep Kumar
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Graph coarsening is a dimensionality reduction technique that aims to learn a smaller-tractable graph while preserving the properties of the original input graph. However, many real-world graphs also have features or contexts associated with each node. The existing graph coarsening methods do not consider the node features and rely solely on a graph matrix(e.g., adjacency and Laplacian) to coarsen graphs. However, some recent deep learning-based graph coarsening methods are designed for specific tasks considering both node features and graph matrix. In this paper, we introduce a novel optimization-based framework for graph coarsening that takes both the graph matrix and the node features as the input and jointly learns the coarsened graph matrix and the coarsened feature matrix while ensuring desired properties. To the best of our knowledge, this is the first work that guarantees that the learned coarsened graph is $εın[0,1)$ similar to the original graph. Extensive experiments with both real and synthetic benchmark datasets elucidate the proposed framework’s efficacy and applicability for numerous graph-based applications, including graph clustering, node classification, stochastic block model identification, and graph summarization.
Modeling Dynamic Environments with Scene Graph Memory
Authors: Andrey Kurenkov, Michael Lingelbach, Tanmay Agarwal, Emily Jin, Chengshu Li, Ruohan Zhang, Li Fei-Fei, Jiajun Wu, Silvio Savarese, Roberto Martín-Martín
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Embodied AI agents that search for objects in large environments such as households often need to make efficient decisions by predicting object locations based on partial information. We pose this as a new type of link prediction problem: link prediction on partially observable dynamic graphs Our graph is a representation of a scene in which rooms and objects are nodes, and their relationships are encoded in the edges; only parts of the changing graph are known to the agent at each timestep. This partial observability poses a challenge to existing link prediction approaches, which we address. We propose a novel state representation – Scene Graph Memory (SGM) – with captures the agent’s accumulated set of observations, as well as a neural net architecture called a Node Edge Predictor (NEP) that extracts information from the SGM to search efficiently. We evaluate our method in the Dynamic House Simulator, a new benchmark that creates diverse dynamic graphs following the semantic patterns typically seen at homes, and show that NEP can be trained to predict the locations of objects in a variety of environments with diverse object movement dynamics, outperforming baselines both in terms of new scene adaptability and overall accuracy. The codebase and more can be found www.scenegraphmemory.com.