OpenRaiser/Intern-Atlas huggingface dataset:
Neural Pharmacodynamic State Space Modeling
Venue: Conference ICML 2021
Year: 2021

Modeling the time-series of high-dimensional, longitudinal data is important for predicting patient disease progression. However, existing neural network based approaches that learn representations of patient state, while very flexible, are susceptible to overfitting. We propose a deep generative model that makes use of a novel attention-based neural architecture inspired by the physics of how treatments affect disease state. The result is a scalable and accurate model of high-dimensional patient biomarkers as they vary over time. Our proposed model yields significant improvements in generalization and, on real-world clinical data, provides interpretable insights into the dynamics of cancer progression.
Hyperparameter Selection for Imitation Learning
Venue: Conference ICML 2021
Year: 2021

We address the issue of tuning hyperparameters (HPs) for imitation learning algorithms in the context of continuous-control, when the underlying reward function of the demonstrating expert cannot be observed at any time. The vast literature in imitation learning mostly considers this reward function to be available for HP selection, but this is not a realistic setting. Indeed, would this reward function be available, it could then directly be used for policy training and imitation would not be necessary. To tackle this mostly ignored problem, we propose a number of possible proxies to the external reward. We evaluate them in an extensive empirical study (more than 10'000 agents across 9 environments) and make practical recommendations for selecting HPs. Our results show that while imitation learning algorithms are sensitive to HP choices, it is often possible to select good enough HPs through a proxy to the reward function.
Pareto GAN: Extending the Representational Power of GANs to Heavy-Tailed Distributions
Venue: Conference ICML 2021
Year: 2021

Generative adversarial networks (GANs) are often billed as "universal distribution learners", but precisely what distributions they can represent and learn is still an open question. Heavy-tailed distributions are prevalent in many different domains such as financial risk-assessment, physics, and epidemiology. We observe that existing GAN architectures do a poor job of matching the asymptotic behavior of heavy-tailed distributions, a problem that we show stems from their construction. Additionally, when faced with the infinite moments and large distances between outlier points that are characteristic of heavy-tailed distributions, common loss functions produce unstable or near-zero gradients. We address these problems with the Pareto GAN. A Pareto GAN leverages extreme value theory and the functional properties of neural networks to learn a distribution that matches the asymptotic behavior of the marginal distributions of the features. We identify issues with standard loss functions and propose the use of alternative metric spaces that enable stable and efficient learning. Finally, we evaluate our proposed approach on a variety of heavy-tailed datasets.
LieTransformer: Equivariant Self-Attention for Lie Groups
Venue: Conference ICML 2021
Year: 2021

Group equivariant neural networks are used as building blocks of group invariant neural networks, which have been shown to improve generalisation performance and data efficiency through principled parameter sharing. Such works have mostly focused on group equivariant convolutions, building on the result that group equivariant linear maps are necessarily convolutions. In this work, we extend the scope of the literature to self-attention, that is emerging as a prominent building block of deep learning models. We propose the LieTransformer, an architecture composed of LieSelfAttention layers that are equivariant to arbitrary Lie groups and their discrete subgroups. We demonstrate the generality of our approach by showing experimental results that are competitive to baseline methods on a wide range of tasks: shape counting on point clouds, molecular property regression and modelling particle trajectories under Hamiltonian dynamics.
Crowdsourcing via Annotator Co-occurrence Imputation and Provable Symmetric Nonnegative Matrix Factorization
Venue: Conference ICML 2021
Year: 2021

Unsupervised learning of the Dawid-Skene (D&S) model from noisy, incomplete and crowdsourced annotations has been a long-standing challenge, and is a critical step towards reliably labeling massive data. A recent work takes a coupled nonnegative matrix factorization (CNMF) perspective, and shows appealing features: It ensures the identifiability of the D\&S model and enjoys low sample complexity, as only the estimates of the co-occurrences of annotator labels are involved. However, the identifiability holds only when certain somewhat restrictive conditions are met in the context of crowdsourcing. Optimizing the CNMF criterion is also costly -- and convergence assurances are elusive. This work recasts the pairwise co-occurrence based D&S model learning problem as a symmetric NMF (SymNMF) problem -- which offers enhanced identifiability relative to CNMF. In practice, the SymNMF model is often (largely) incomplete, due to the lack of co-labeled items by some annotators. Two lightweight algorithms are proposed for co-occurrence imputation. Then, a low-complexity shifted rectified linear unit (ReLU)-empowered SymNMF algorithm is proposed to identify the D&S model. Various performance characterizations (e.g., missing co-occurrence recoverability, stability, and convergence) and evaluations are also presented.
Randomized Entity-wise Factorization for Multi-Agent Reinforcement Learning
Venue: Conference ICML 2021
Year: 2021

Multi-agent settings in the real world often involve tasks with varying types and quantities of agents and non-agent entities; however, common patterns of behavior often emerge among these agents/entities. Our method aims to leverage these commonalities by asking the question: ``What is the expected utility of each agent when only considering a randomly selected sub-group of its observed entities?'' By posing this counterfactual question, we can recognize state-action trajectories within sub-groups of entities that we may have encountered in another task and use what we learned in that task to inform our prediction in the current one. We then reconstruct a prediction of the full returns as a combination of factors considering these disjoint groups of entities and train this ``randomly factorized" value function as an auxiliary objective for value-based multi-agent reinforcement learning. By doing so, our model can recognize and leverage similarities across tasks to improve learning efficiency in a multi-task setting. Our approach, Randomized Entity-wise Factorization for Imagined Learning (REFIL), outperforms all strong baselines by a significant margin in challenging multi-task StarCraft micromanagement settings.
Distributed Second Order Methods with Fast Rates and Compressed Communication
Venue: Conference ICML 2021
Year: 2021

We develop several new communication-efficient second-order methods for distributed optimization. Our first method, NEWTON-STAR, is a variant of Newton's method from which it inherits its fast local quadratic rate. However, unlike Newton's method, NEWTON-STAR enjoys the same per iteration communication cost as gradient descent. While this method is impractical as it relies on the use of certain unknown parameters characterizing the Hessian of the objective function at the optimum, it serves as the starting point which enables us design practical variants thereof with strong theoretical guarantees. In particular, we design a stochastic sparsification strategy for learning the unknown parameters in an iterative fashion in a communication efficient manner. Applying this strategy to NEWTON-STAR leads to our next method, NEWTON-LEARN, for which we prove local linear and superlinear rates independent of the condition number. When applicable, this method can have dramatically superior convergence behavior when compared to state-of-the-art methods. Finally, we develop a globalization strategy using cubic regularization which leads to our next method, CUBIC-NEWTON-LEARN, for which we prove global sublinear and linear convergence rates, and a fast superlinear rate. Our results are supported with experimental results on real datasets, and show several orders of magnitude improvement on baseline and state-of-the-art methods in terms of communication complexity.
What Are Bayesian Neural Network Posteriors Really Like?
Venue: Conference ICML 2021
Year: 2021

The posterior over Bayesian neural network (BNN) parameters is extremely high-dimensional and non-convex. For computational reasons, researchers approximate this posterior using inexpensive mini-batch methods such as mean-field variational inference or stochastic-gradient Markov chain Monte Carlo (SGMCMC). To investigate foundational questions in Bayesian deep learning, we instead use full-batch Hamiltonian Monte Carlo (HMC) on modern architectures. We show that (1) BNNs can achieve significant performance gains over standard training and deep ensembles; (2) a single long HMC chain can provide a comparable representation of the posterior to multiple shorter chains; (3) in contrast to recent studies, we find posterior tempering is not needed for near-optimal performance, with little evidence for a "cold posterior" effect, which we show is largely an artifact of data augmentation; (4) BMA performance is robust to the choice of prior scale, and relatively similar for diagonal Gaussian, mixture of Gaussian, and logistic priors; (5) Bayesian neural networks show surprisingly poor generalization under domain shift; (6) while cheaper alternatives such as deep ensembles and SGMCMC methods can provide good generalization, they provide distinct predictive distributions from HMC. Notably, deep ensemble predictive distributions are similarly close to HMC as standard SGLD, and closer than standard variational inference.
How to Learn when Data Reacts to Your Model: Performative Gradient Descent
Venue: Conference ICML 2021
Year: 2021

Performative distribution shift captures the setting where the choice of which ML model is deployed changes the data distribution. For example, a bank which uses the number of open credit lines to determine a customer's risk of default on a loan may induce customers to open more credit lines in order to improve their chances of being approved. Because of the interactions between the model and data distribution, finding the optimal model parameters is challenging. Works in this area have focused on finding stable points, which can be far from optimal. Here we introduce performative gradient descent (PerfGD), which is the first algorithm which provably converges to the performatively optimal point. PerfGD explicitly captures how changes in the model affects the data distribution and is simple to use. We support our findings with theory and experiments.
Perceiver: General Perception with Iterative Attention
Venue: Conference ICML 2021
Year: 2021

Biological systems perceive the world by simultaneously processing high-dimensional inputs from modalities as diverse as vision, audition, touch, proprioception, etc. The perception models used in deep learning on the other hand are designed for individual modalities, often relying on domain-specific assumptions such as the local grid structures exploited by virtually all existing vision models. These priors introduce helpful inductive biases, but also lock models to individual modalities. In this paper we introduce the Perceiver - a model that builds upon Transformers and hence makes few architectural assumptions about the relationship between its inputs, but that also scales to hundreds of thousands of inputs, like ConvNets. The model leverages an asymmetric attention mechanism to iteratively distill inputs into a tight latent bottleneck, allowing it to scale to handle very large inputs. We show that this architecture is competitive with or outperforms strong, specialized models on classification tasks across various modalities: images, point clouds, audio, video, and video+audio. The Perceiver obtains performance comparable to ResNet-50 and ViT on ImageNet without 2D convolutions by directly attending to 50,000 pixels. It is also competitive in all modalities in AudioSet.
Imitation by Predicting Observations
Venue: Conference ICML 2021
Year: 2021

Imitation learning enables agents to reuse and adapt the hard-won expertise of others, offering a solution to several key challenges in learning behavior. Although it is easy to observe behavior in the real-world, the underlying actions may not be accessible. We present a new method for imitation solely from observations that achieves comparable performance to experts on challenging continuous control tasks while also exhibiting robustness in the presence of observations unrelated to the task. Our method, which we call FORM (for "Future Observation Reward Model") is derived from an inverse RL objective and imitates using a model of expert behavior learned by generative modelling of the expert's observations, without needing ground truth actions. We show that FORM performs comparably to a strong baseline IRL method (GAIL) on the DeepMind Control Suite benchmark, while outperforming GAIL in the presence of task-irrelevant features.
Local Correlation Clustering with Asymmetric Classification Errors
Venue: Conference ICML 2021
Year: 2021

In the Correlation Clustering problem, we are given a complete weighted graph $G$ with its edges labeled as "similar" and "dissimilar" by a noisy binary classifier. For a clustering $\mathcal{C}$ of graph $G$, a similar edge is in disagreement with $\mathcal{C}$, if its endpoints belong to distinct clusters; and a dissimilar edge is in disagreement with $\mathcal{C}$ if its endpoints belong to the same cluster. The disagreements vector, $\text{dis}$, is a vector indexed by the vertices of $G$ such that the $v$-th coordinate $\text{dis}_v$ equals the weight of all disagreeing edges incident on $v$. The goal is to produce a clustering that minimizes the $\ell_p$ norm of the disagreements vector for $p\geq 1$. We study the $\ell_p$ objective in Correlation Clustering under the following assumption: Every similar edge has weight in the range of $[α\mathbf{w},\mathbf{w}]$ and every dissimilar edge has weight at least $α\mathbf{w}$ (where $α\leq 1$ and $\mathbf{w}>0$ is a scaling parameter). We give an $O\left((\frac{1}α)^{\frac{1}{2}-\frac{1}{2p}}\cdot \log\frac{1}α\right)$ approximation algorithm for this problem. Furthermore, we show an almost matching convex programming integrality gap.
Alternative Microfoundations for Strategic Classification
Venue: Conference ICML 2021
Year: 2021

When reasoning about strategic behavior in a machine learning context it is tempting to combine standard microfoundations of rational agents with the statistical decision theory underlying classification. In this work, we argue that a direct combination of these standard ingredients leads to brittle solution concepts of limited descriptive and prescriptive value. First, we show that rational agents with perfect information produce discontinuities in the aggregate response to a decision rule that we often do not observe empirically. Second, when any positive fraction of agents is not perfectly strategic, desirable stable points -- where the classifier is optimal for the data it entails -- cease to exist. Third, optimal decision rules under standard microfoundations maximize a measure of negative externality known as social burden within a broad class of possible assumptions about agent behavior. Recognizing these limitations we explore alternatives to standard microfoundations for binary classification. We start by describing a set of desiderata that help navigate the space of possible assumptions about how agents respond to a decision rule. In particular, we analyze a natural constraint on feature manipulations, and discuss properties that are sufficient to guarantee the robust existence of stable points. Building on these insights, we then propose the noisy response model. Inspired by smoothed analysis and empirical observations, noisy response incorporates imperfection in the agent responses, which we show mitigates the limitations of standard microfoundations. Our model retains analytical tractability, leads to more robust insights about stable points, and imposes a lower social burden at optimality.
Instance-Optimal Compressed Sensing via Posterior Sampling
Venue: Conference ICML 2021
Year: 2021

We characterize the measurement complexity of compressed sensing of signals drawn from a known prior distribution, even when the support of the prior is the entire space (rather than, say, sparse vectors). We show for Gaussian measurements and \emph{any} prior distribution on the signal, that the posterior sampling estimator achieves near-optimal recovery guarantees. Moreover, this result is robust to model mismatch, as long as the distribution estimate (e.g., from an invertible generative model) is close to the true distribution in Wasserstein distance. We implement the posterior sampling estimator for deep generative priors using Langevin dynamics, and empirically find that it produces accurate estimates with more diversity than MAP.
Fairness for Image Generation with Uncertain Sensitive Attributes
Venue: Conference ICML 2021
Year: 2021

This work tackles the issue of fairness in the context of generative procedures, such as image super-resolution, which entail different definitions from the standard classification setting. Moreover, while traditional group fairness definitions are typically defined with respect to specified protected groups -- camouflaging the fact that these groupings are artificial and carry historical and political motivations -- we emphasize that there are no ground truth identities. For instance, should South and East Asians be viewed as a single group or separate groups? Should we consider one race as a whole or further split by gender? Choosing which groups are valid and who belongs in them is an impossible dilemma and being "fair" with respect to Asians may require being "unfair" with respect to South Asians. This motivates the introduction of definitions that allow algorithms to be \emph{oblivious} to the relevant groupings. We define several intuitive notions of group fairness and study their incompatibilities and trade-offs. We show that the natural extension of demographic parity is strongly dependent on the grouping, and \emph{impossible} to achieve obliviously. On the other hand, the conceptually new definition we introduce, Conditional Proportional Representation, can be achieved obliviously through Posterior Sampling. Our experiments validate our theoretical results and achieve fair image reconstruction using state-of-the-art generative models.
Catastrophic Fisher Explosion: Early Phase Fisher Matrix Impacts Generalization
Venue: Conference ICML 2021
Year: 2021

The early phase of training a deep neural network has a dramatic effect on the local curvature of the loss function. For instance, using a small learning rate does not guarantee stable optimization because the optimization trajectory has a tendency to steer towards regions of the loss surface with increasing local curvature. We ask whether this tendency is connected to the widely observed phenomenon that the choice of the learning rate strongly influences generalization. We first show that stochastic gradient descent (SGD) implicitly penalizes the trace of the Fisher Information Matrix (FIM), a measure of the local curvature, from the start of training. We argue it is an implicit regularizer in SGD by showing that explicitly penalizing the trace of the FIM can significantly improve generalization. We highlight that poor final generalization coincides with the trace of the FIM attaining a large value early in training, to which we refer as catastrophic Fisher explosion. Finally, to gain insight into the regularization effect of penalizing the trace of the FIM, we show that it limits memorization by reducing the learning speed of examples with noisy labels more than that of the examples with clean labels.
Policy Gradient Bayesian Robust Optimization for Imitation Learning
Venue: Conference ICML 2021
Year: 2021

The difficulty in specifying rewards for many real-world problems has led to an increased focus on learning rewards from human feedback, such as demonstrations. However, there are often many different reward functions that explain the human feedback, leaving agents with uncertainty over what the true reward function is. While most policy optimization approaches handle this uncertainty by optimizing for expected performance, many applications demand risk-averse behavior. We derive a novel policy gradient-style robust optimization approach, PG-BROIL, that optimizes a soft-robust objective that balances expected performance and risk. To the best of our knowledge, PG-BROIL is the first policy optimization algorithm robust to a distribution of reward hypotheses which can scale to continuous MDPs. Results suggest that PG-BROIL can produce a family of behaviors ranging from risk-neutral to risk-averse and outperforms state-of-the-art imitation learning algorithms when learning from ambiguous demonstrations by hedging against uncertainty, rather than seeking to uniquely identify the demonstrator's reward function.
In-Database Regression in Input Sparsity Time
Venue: Conference ICML 2021
Year: 2021

Sketching is a powerful dimensionality reduction technique for accelerating algorithms for data analysis. A crucial step in sketching methods is to compute a subspace embedding (SE) for a large matrix $\mathbf{A} \in \mathbb{R}^{N \times d}$. SE's are the primary tool for obtaining extremely efficient solutions for many linear-algebraic tasks, such as least squares regression and low rank approximation. Computing an SE often requires an explicit representation of $\mathbf{A}$ and running time proportional to the size of $\mathbf{A}$. However, if $\mathbf{A}= \mathbf{T}_1 \Join \mathbf{T}_2 \Join \dots \Join \mathbf{T}_m$ is the result of a database join query on several smaller tables $\mathbf{T}_i \in \mathbb{R}^{n_i \times d_i}$, then this running time can be prohibitive, as $\mathbf{A}$ itself can have as many as $O(n_1 n_2 \cdots n_m)$ rows. In this work, we design subspace embeddings for database joins which can be computed significantly faster than computing the join. For the case of a two table join $\mathbf{A} = \mathbf{T}_1 \Join \mathbf{T}_2$ we give input-sparsity algorithms for computing subspace embeddings, with running time bounded by the number of non-zero entries in $\mathbf{T}_1,\mathbf{T}_2$. This results in input-sparsity time algorithms for high accuracy regression, significantly improving upon the running time of prior FAQ-based methods for regression. We extend our results to arbitrary joins for the ridge regression problem, also considerably improving the running time of prior methods. Empirically, we apply our method to real datasets and show that it is significantly faster than existing algorithms.
Parallel and Flexible Sampling from Autoregressive Models via Langevin Dynamics
Venue: Conference ICML 2021
Year: 2021

This paper introduces an alternative approach to sampling from autoregressive models. Autoregressive models are typically sampled sequentially, according to the transition dynamics defined by the model. Instead, we propose a sampling procedure that initializes a sequence with white noise and follows a Markov chain defined by Langevin dynamics on the global log-likelihood of the sequence. This approach parallelizes the sampling process and generalizes to conditional sampling. Using an autoregressive model as a Bayesian prior, we can steer the output of a generative model using a conditional likelihood or constraints. We apply these techniques to autoregressive models in the visual and audio domains, with competitive results for audio source separation, super-resolution, and inpainting.