OpenRaiser/Intern-Atlas huggingface dataset:
Beyond In-Domain Scenarios: Robust Density-Aware Calibration
Venue: Conference ICML 2023
Year: 2023

Calibrating deep learning models to yield uncertainty-aware predictions is crucial as deep neural networks get increasingly deployed in safety-critical applications. While existing post-hoc calibration methods achieve impressive results on in-domain test datasets, they are limited by their inability to yield reliable uncertainty estimates in domain-shift and out-of-domain (OOD) scenarios. We aim to bridge this gap by proposing DAC, an accuracy-preserving as well as Density-Aware Calibration method based on k-nearest-neighbors (KNN). In contrast to existing post-hoc methods, we utilize hidden layers of classifiers as a source for uncertainty-related information and study their importance. We show that DAC is a generic method that can readily be combined with state-of-the-art post-hoc methods. DAC boosts the robustness of calibration performance in domain-shift and OOD, while maintaining excellent in-domain predictive uncertainty estimates. We demonstrate that DAC leads to consistently better calibration across a large number of model architectures, datasets, and metrics. Additionally, we show that DAC improves calibration substantially on recent large-scale neural networks pre-trained on vast amounts of data.
Extending Kernel PCA through Dualization: Sparsity, Robustness and Fast Algorithms
Venue: Conference ICML 2023
Year: 2023

The goal of this paper is to revisit Kernel Principal Component Analysis (KPCA) through dualization of a difference of convex functions. This allows to naturally extend KPCA to multiple objective functions and leads to efficient gradient-based algorithms avoiding the expensive SVD of the Gram matrix. Particularly, we consider objective functions that can be written as Moreau envelopes, demonstrating how to promote robustness and sparsity within the same framework. The proposed method is evaluated on synthetic and real-world benchmarks, showing significant speedup in KPCA training time as well as highlighting the benefits in terms of robustness and sparsity.
Fully Bayesian Autoencoders with Latent Sparse Gaussian Processes
Venue: Conference ICML 2023
Year: 2023

Autoencoders and their variants are among the most widely used models in representation learning and generative modeling. However, autoencoder-based models usually assume that the learned representations are i.i.d. and fail to capture the correlations between the data samples. To address this issue, we propose a novel Sparse Gaussian Process Bayesian Autoencoder (SGPBAE) model in which we impose fully Bayesian sparse Gaussian Process priors on the latent space of a Bayesian Autoencoder. We perform posterior estimation for this model via stochastic gradient Hamiltonian Monte Carlo. We evaluate our approach qualitatively and quantitatively on a wide range of representation learning and generative modeling tasks and show that our approach consistently outperforms multiple alternatives relying on Variational Autoencoders.
Discrete Key-Value Bottleneck
Venue: Conference ICML 2023
Year: 2023

Deep neural networks perform well on classification tasks where data streams are i.i.d. and labeled data is abundant. Challenges emerge with non-stationary training data streams such as continual learning. One powerful approach that has addressed this challenge involves pre-training of large encoders on volumes of readily available data, followed by task-specific tuning. Given a new task, however, updating the weights of these encoders is challenging as a large number of weights needs to be fine-tuned, and as a result, they forget information about the previous tasks. In the present work, we propose a model architecture to address this issue, building upon a discrete bottleneck containing pairs of separate and learnable key-value codes. Our paradigm will be to encode; process the representation via a discrete bottleneck; and decode. Here, the input is fed to the pre-trained encoder, the output of the encoder is used to select the nearest keys, and the corresponding values are fed to the decoder to solve the current task. The model can only fetch and re-use a sparse number of these key-value pairs during inference, enabling localized and context-dependent model updates. We theoretically investigate the ability of the discrete key-value bottleneck to minimize the effect of learning under distribution shifts and show that it reduces the complexity of the hypothesis class. We empirically verify the proposed method under challenging class-incremental learning scenarios and show that the proposed model - without any task boundaries - reduces catastrophic forgetting across a wide variety of pre-trained models, outperforming relevant baselines on this task.
Mimetic Initialization of Self-Attention Layers
Venue: Conference ICML 2023
Year: 2023

It is notoriously difficult to train Transformers on small datasets; typically, large pre-trained models are instead used as the starting point. We explore the weights of such pre-trained Transformers (particularly for vision) to attempt to find reasons for this discrepancy. Surprisingly, we find that simply initializing the weights of self-attention layers so that they "look" more like their pre-trained counterparts allows us to train vanilla Transformers faster and to higher final accuracies, particularly on vision tasks such as CIFAR-10 and ImageNet classification, where we see gains in accuracy of over 5% and 4%, respectively. Our initialization scheme is closed form, learning-free, and very simple: we set the product of the query and key weights to be approximately the identity, and the product of the value and projection weights to approximately the negative identity. As this mimics the patterns we saw in pre-trained Transformers, we call the technique "mimetic initialization".
Representer Point Selection for Explaining Regularized High-dimensional Models
Venue: Conference ICML 2023
Year: 2023

We introduce a novel class of sample-based explanations we term high-dimensional representers, that can be used to explain the predictions of a regularized high-dimensional model in terms of importance weights for each of the training samples. Our workhorse is a novel representer theorem for general regularized high-dimensional models, which decomposes the model prediction in terms of contributions from each of the training samples: with positive (negative) values corresponding to positive (negative) impact training samples to the model's prediction. We derive consequences for the canonical instances of $\ell_1$ regularized sparse models, and nuclear norm regularized low-rank models. As a case study, we further investigate the application of low-rank models in the context of collaborative filtering, where we instantiate high-dimensional representers for specific popular classes of models. Finally, we study the empirical performance of our proposed methods on three real-world binary classification datasets and two recommender system datasets. We also showcase the utility of high-dimensional representers in explaining model recommendations.
Jump-Start Reinforcement Learning
Venue: Conference ICML 2023
Year: 2023

Reinforcement learning (RL) provides a theoretical framework for continuously improving an agent's behavior via trial and error. However, efficiently learning policies from scratch can be very difficult, particularly for tasks with exploration challenges. In such settings, it might be desirable to initialize RL with an existing policy, offline data, or demonstrations. However, naively performing such initialization in RL often works poorly, especially for value-based methods. In this paper, we present a meta algorithm that can use offline data, demonstrations, or a pre-existing policy to initialize an RL policy, and is compatible with any RL approach. In particular, we propose Jump-Start Reinforcement Learning (JSRL), an algorithm that employs two policies to solve tasks: a guide-policy, and an exploration-policy. By using the guide-policy to form a curriculum of starting states for the exploration-policy, we are able to efficiently improve performance on a set of simulated robotic tasks. We show via experiments that JSRL is able to significantly outperform existing imitation and reinforcement learning algorithms, particularly in the small-data regime. In addition, we provide an upper bound on the sample complexity of JSRL and show that with the help of a guide-policy, one can improve the sample complexity for non-optimism exploration methods from exponential in horizon to polynomial.
From Adaptive Query Release to Machine Unlearning
Venue: Conference ICML 2023
Year: 2023

We formalize the problem of machine unlearning as design of efficient unlearning algorithms corresponding to learning algorithms which perform a selection of adaptive queries from structured query classes. We give efficient unlearning algorithms for linear and prefix-sum query classes. As applications, we show that unlearning in many problems, in particular, stochastic convex optimization (SCO), can be reduced to the above, yielding improved guarantees for the problem. In particular, for smooth Lipschitz losses and any $ρ>0$, our results yield an unlearning algorithm with excess population risk of $\tilde O\big(\frac{1}{\sqrt{n}}+\frac{\sqrt{d}}{nρ}\big)$ with unlearning query (gradient) complexity $\tilde O(ρ\cdot \text{Retraining Complexity})$, where $d$ is the model dimensionality and $n$ is the initial number of samples. For non-smooth Lipschitz losses, we give an unlearning algorithm with excess population risk $\tilde O\big(\frac{1}{\sqrt{n}}+\big(\frac{\sqrt{d}}{nρ}\big)^{1/2}\big)$ with the same unlearning query (gradient) complexity. Furthermore, in the special case of Generalized Linear Models (GLMs), such as those in linear and logistic regression, we get dimension-independent rates of $\tilde O\big(\frac{1}{\sqrt{n}} +\frac{1}{(nρ)^{2/3}}\big)$ and $\tilde O\big(\frac{1}{\sqrt{n}} +\frac{1}{(nρ)^{1/3}}\big)$ for smooth Lipschitz and non-smooth Lipschitz losses respectively. Finally, we give generalizations of the above from one unlearning request to \textit{dynamic} streams consisting of insertions and deletions.
Private Federated Learning with Autotuned Compression
Venue: Conference ICML 2023
Year: 2023

We propose new techniques for reducing communication in private federated learning without the need for setting or tuning compression rates. Our on-the-fly methods automatically adjust the compression rate based on the error induced during training, while maintaining provable privacy guarantees through the use of secure aggregation and differential privacy. Our techniques are provably instance-optimal for mean estimation, meaning that they can adapt to the ``hardness of the problem" with minimal interactivity. We demonstrate the effectiveness of our approach on real-world datasets by achieving favorable compression rates without the need for tuning.
The Monge Gap: A Regularizer to Learn All Transport Maps
Venue: Conference ICML 2023
Year: 2023

Optimal transport (OT) theory has been been used in machine learning to study and characterize maps that can push-forward efficiently a probability measure onto another. Recent works have drawn inspiration from Brenier's theorem, which states that when the ground cost is the squared-Euclidean distance, the ``best'' map to morph a continuous measure in $\mathcal{P}(\Rd)$ into another must be the gradient of a convex function. To exploit that result, [Makkuva+ 2020, Korotin+2020] consider maps $T=\nabla f_θ$, where $f_θ$ is an input convex neural network (ICNN), as defined by Amos+2017, and fit $θ$ with SGD using samples. Despite their mathematical elegance, fitting OT maps with ICNNs raises many challenges, due notably to the many constraints imposed on $θ$; the need to approximate the conjugate of $f_θ$; or the limitation that they only work for the squared-Euclidean cost. More generally, we question the relevance of using Brenier's result, which only applies to densities, to constrain the architecture of candidate maps fitted on samples. Motivated by these limitations, we propose a radically different approach to estimating OT maps: Given a cost $c$ and a reference measure $ρ$, we introduce a regularizer, the Monge gap $\mathcal{M}^c_ρ(T)$ of a map $T$. That gap quantifies how far a map $T$ deviates from the ideal properties we expect from a $c$-OT map. In practice, we drop all architecture requirements for $T$ and simply minimize a distance (e.g., the Sinkhorn divergence) between $T\sharpμ$ and $ν$, regularized by $\mathcal{M}^c_ρ(T)$. We study $\mathcal{M}^c_ρ$, and show how our simple pipeline outperforms significantly other baselines in practice.
Random Grid Neural Processes for Parametric Partial Differential Equations
Venue: Conference ICML 2023
Year: 2023

We introduce a new class of spatially stochastic physics and data informed deep latent models for parametric partial differential equations (PDEs) which operate through scalable variational neural processes. We achieve this by assigning probability measures to the spatial domain, which allows us to treat collocation grids probabilistically as random variables to be marginalised out. Adapting this spatial statistics view, we solve forward and inverse problems for parametric PDEs in a way that leads to the construction of Gaussian process models of solution fields. The implementation of these random grids poses a unique set of challenges for inverse physics informed deep learning frameworks and we propose a new architecture called Grid Invariant Convolutional Networks (GICNets) to overcome these challenges. We further show how to incorporate noisy data in a principled manner into our physics informed model to improve predictions for problems where data may be available but whose measurement location does not coincide with any fixed mesh or grid. The proposed method is tested on a nonlinear Poisson problem, Burgers equation, and Navier-Stokes equations, and we provide extensive numerical comparisons. We demonstrate significant computational advantages over current physics informed neural learning methods for parametric PDEs while improving the predictive capabilities and flexibility of these models.
Efficient Online Reinforcement Learning with Offline Data
Venue: Conference ICML 2023
Year: 2023

Sample efficiency and exploration remain major challenges in online reinforcement learning (RL). A powerful approach that can be applied to address these issues is the inclusion of offline data, such as prior trajectories from a human expert or a sub-optimal exploration policy. Previous methods have relied on extensive modifications and additional complexity to ensure the effective use of this data. Instead, we ask: can we simply apply existing off-policy methods to leverage offline data when learning online? In this work, we demonstrate that the answer is yes; however, a set of minimal but important changes to existing off-policy RL algorithms are required to achieve reliable performance. We extensively ablate these design choices, demonstrating the key factors that most affect performance, and arrive at a set of recommendations that practitioners can readily apply, whether their data comprise a small number of expert demonstrations or large volumes of sub-optimal trajectories. We see that correct application of these simple recommendations can provide a $\mathbf{2.5\times}$ improvement over existing approaches across a diverse set of competitive benchmarks, with no additional computational overhead. We have released our code at https://github.com/ikostrikov/rlpd.
Optimal LP Rounding and Linear-Time Approximation Algorithms for Clustering Edge-Colored Hypergraphs
Venue: Conference ICML 2023
Year: 2023

We study the approximability of an existing framework for clustering edge-colored hypergraphs, which is closely related to chromatic correlation clustering and is motivated by machine learning and data mining applications where the goal is to cluster a set of objects based on multiway interactions of different categories or types. We present improved approximation guarantees based on linear programming, and show they are tight by proving a matching integrality gap. Our results also include new approximation hardness results, a combinatorial 2-approximation whose runtime is linear in the hypergraph size, and several new connections to well-studied objectives such as vertex cover and hypergraph multiway cut.
The Virtues of Laziness in Model-based RL: A Unified Objective and Algorithms
Venue: Conference ICML 2023
Year: 2023

We propose a novel approach to addressing two fundamental challenges in Model-based Reinforcement Learning (MBRL): the computational expense of repeatedly finding a good policy in the learned model, and the objective mismatch between model fitting and policy computation. Our "lazy" method leverages a novel unified objective, Performance Difference via Advantage in Model, to capture the performance difference between the learned policy and expert policy under the true dynamics. This objective demonstrates that optimizing the expected policy advantage in the learned model under an exploration distribution is sufficient for policy computation, resulting in a significant boost in computational efficiency compared to traditional planning methods. Additionally, the unified objective uses a value moment matching term for model fitting, which is aligned with the model's usage during policy computation. We present two no-regret algorithms to optimize the proposed objective, and demonstrate their statistical and computational gains compared to existing MBRL methods through simulated benchmarks.
Learning the Right Layers a Data-Driven Layer-Aggregation Strategy for Semi-Supervised Learning on Multilayer Graphs
Venue: Conference ICML 2023
Year: 2023

Clustering (or community detection) on multilayer graphs poses several additional complications with respect to standard graphs as different layers may be characterized by different structures and types of information. One of the major challenges is to establish the extent to which each layer contributes to the cluster assignment in order to effectively take advantage of the multilayer structure and improve upon the classification obtained using the individual layers or their union. However, making an informed a-priori assessment about the clustering information content of the layers can be very complicated. In this work, we assume a semi-supervised learning setting, where the class of a small percentage of nodes is initially provided, and we propose a parameter-free Laplacian-regularized model that learns an optimal nonlinear combination of the different layers from the available input labels. The learning algorithm is based on a Frank-Wolfe optimization scheme with inexact gradient, combined with a modified Label Propagation iteration. We provide a detailed convergence analysis of the algorithm and extensive experiments on synthetic and real-world datasets, showing that the proposed method compares favourably with a variety of baselines and outperforms each individual layer when used in isolation.
AbODE: Ab initio antibody design using conjoined ODEs
Venue: Conference ICML 2023
Year: 2023

Antibodies are Y-shaped proteins that neutralize pathogens and constitute the core of our adaptive immune system. De novo generation of new antibodies that target specific antigens holds the key to accelerating vaccine discovery. However, this co-design of the amino acid sequence and the 3D structure subsumes and accentuates some central challenges from multiple tasks, including protein folding (sequence to structure), inverse folding (structure to sequence), and docking (binding). We strive to surmount these challenges with a new generative model AbODE that extends graph PDEs to accommodate both contextual information and external interactions. Unlike existing approaches, AbODE uses a single round of full-shot decoding and elicits continuous differential attention that encapsulates and evolves with latent interactions within the antibody as well as those involving the antigen. We unravel fundamental connections between AbODE and temporal networks as well as graph-matching networks. The proposed model significantly outperforms existing methods on standard metrics across benchmarks.
TabLeak: Tabular Data Leakage in Federated Learning
Venue: Conference ICML 2023
Year: 2023

While federated learning (FL) promises to preserve privacy, recent works in the image and text domains have shown that training updates leak private client data. However, most high-stakes applications of FL (e.g., in healthcare and finance) use tabular data, where the risk of data leakage has not yet been explored. A successful attack for tabular data must address two key challenges unique to the domain: (i) obtaining a solution to a high-variance mixed discrete-continuous optimization problem, and (ii) enabling human assessment of the reconstruction as unlike for image and text data, direct human inspection is not possible. In this work we address these challenges and propose TabLeak, the first comprehensive reconstruction attack on tabular data. TabLeak is based on two key contributions: (i) a method which leverages a softmax relaxation and pooled ensembling to solve the optimization problem, and (ii) an entropy-based uncertainty quantification scheme to enable human assessment. We evaluate TabLeak on four tabular datasets for both FedSGD and FedAvg training protocols, and show that it successfully breaks several settings previously deemed safe. For instance, we extract large subsets of private data at >90% accuracy even at the large batch size of 128. Our findings demonstrate that current high-stakes tabular FL is excessively vulnerable to leakage attacks.
Mirror Sinkhorn: Fast Online Optimization on Transport Polytopes
Venue: Conference ICML 2023
Year: 2023

Optimal transport is an important tool in machine learning, allowing to capture geometric properties of the data through a linear program on transport polytopes. We present a single-loop optimization algorithm for minimizing general convex objectives on these domains, utilizing the principles of Sinkhorn matrix scaling and mirror descent. The proposed algorithm is robust to noise, and can be used in an online setting. We provide theoretical guarantees for convex objectives and experimental results showcasing it effectiveness on both synthetic and real-world data.
Low-Variance Gradient Estimation in Unrolled Computation Graphs with ES-Single
Venue: Conference ICML 2023
Year: 2023

We propose an evolution strategies-based algorithm for estimating gradients in unrolled computation graphs, called ES-Single. Similarly to the recently-proposed Persistent Evolution Strategies (PES), ES-Single is unbiased, and overcomes chaos arising from recursive function applications by smoothing the meta-loss landscape. ES-Single samples a single perturbation per particle, that is kept fixed over the course of an inner problem (e.g., perturbations are not re-sampled for each partial unroll). Compared to PES, ES-Single is simpler to implement and has lower variance: the variance of ES-Single is constant with respect to the number of truncated unrolls, removing a key barrier in applying ES to long inner problems using short truncations. We show that ES-Single is unbiased for quadratic inner problems, and demonstrate empirically that its variance can be substantially lower than that of PES. ES-Single consistently outperforms PES on a variety of tasks, including a synthetic benchmark task, hyperparameter optimization, training recurrent neural networks, and training learned optimizers.