OpenRaiser/Intern-Atlas huggingface dataset:
Generalization and Representational Limits of Graph Neural Networks
Venue: Conference ICML 2020
Year: 2020

We address two fundamental questions about graph neural networks (GNNs). First, we prove that several important graph properties cannot be computed by GNNs that rely entirely on local information. Such GNNs include the standard message passing models, and more powerful spatial variants that exploit local graph structure (e.g., via relative orientation of messages, or local port ordering) to distinguish neighbors of each node. Our treatment includes a novel graph-theoretic formalism. Second, we provide the first data dependent generalization bounds for message passing GNNs. This analysis explicitly accounts for the local permutation invariance of GNNs. Our bounds are much tighter than existing VC-dimension based guarantees for GNNs, and are comparable to Rademacher bounds for recurrent neural networks.
Deep PQR: Solving Inverse Reinforcement Learning using Anchor Actions
Venue: Conference ICML 2020
Year: 2020

We propose a reward function estimation framework for inverse reinforcement learning with deep energy-based policies. We name our method PQR, as it sequentially estimates the Policy, the $Q$-function, and the Reward function by deep learning. PQR does not assume that the reward solely depends on the state, instead it allows for a dependency on the choice of action. Moreover, PQR allows for stochastic state transitions. To accomplish this, we assume the existence of one anchor action whose reward is known, typically the action of doing nothing, yielding no reward. We present both estimators and algorithms for the PQR method. When the environment transition is known, we prove that the PQR reward estimator uniquely recovers the true reward. With unknown transitions, we bound the estimation error of PQR. Finally, the performance of PQR is demonstrated by synthetic and real-world datasets.
Multilinear Latent Conditioning for Generating Unseen Attribute Combinations
Venue: Conference ICML 2020
Year: 2020

Deep generative models rely on their inductive bias to facilitate generalization, especially for problems with high dimensional data, like images. However, empirical studies have shown that variational autoencoders (VAE) and generative adversarial networks (GAN) lack the generalization ability that occurs naturally in human perception. For example, humans can visualize a woman smiling after only seeing a smiling man. On the contrary, the standard conditional VAE (cVAE) is unable to generate unseen attribute combinations. To this end, we extend cVAE by introducing a multilinear latent conditioning framework that captures the multiplicative interactions between the attributes. We implement two variants of our model and demonstrate their efficacy on MNIST, Fashion-MNIST and CelebA. Altogether, we design a novel conditioning framework that can be used with any architecture to synthesize unseen attribute combinations.
Black-Box Methods for Restoring Monotonicity
Venue: Conference ICML 2020
Year: 2020

In many practical applications, heuristic or approximation algorithms are used to efficiently solve the task at hand. However their solutions frequently do not satisfy natural monotonicity properties of optimal solutions. In this work we develop algorithms that are able to restore monotonicity in the parameters of interest. Specifically, given oracle access to a (possibly non-monotone) multi-dimensional real-valued function $f$, we provide an algorithm that restores monotonicity while degrading the expected value of the function by at most $\varepsilon$. The number of queries required is at most logarithmic in $1/\varepsilon$ and exponential in the number of parameters. We also give a lower bound showing that this exponential dependence is necessary. Finally, we obtain improved query complexity bounds for restoring the weaker property of $k$-marginal monotonicity. Under this property, every $k$-dimensional projection of the function $f$ is required to be monotone. The query complexity we obtain only scales exponentially with $k$.
Characterizing Distribution Equivalence and Structure Learning for Cyclic and Acyclic Directed Graphs
Venue: Conference ICML 2020
Year: 2020

The main approach to defining equivalence among acyclic directed causal graphical models is based on the conditional independence relationships in the distributions that the causal models can generate, in terms of the Markov equivalence. However, it is known that when cycles are allowed in the causal structure, conditional independence may not be a suitable notion for equivalence of two structures, as it does not reflect all the information in the distribution that is useful for identification of the underlying structure. In this paper, we present a general, unified notion of equivalence for linear Gaussian causal directed graphical models, whether they are cyclic or acyclic. In our proposed definition of equivalence, two structures are equivalent if they can generate the same set of data distributions. We also propose a weaker notion of equivalence called quasi-equivalence, which we show is the extent of identifiability from observational data. We propose analytic as well as graphical methods for characterizing the equivalence of two structures. Additionally, we propose a score-based method for learning the structure from observational data, which successfully deals with both acyclic and cyclic structures.
Aligned Cross Entropy for Non-Autoregressive Machine Translation
Venue: Conference ICML 2020
Year: 2020

Non-autoregressive machine translation models significantly speed up decoding by allowing for parallel prediction of the entire target sequence. However, modeling word order is more challenging due to the lack of autoregressive factors in the model. This difficultly is compounded during training with cross entropy loss, which can highly penalize small shifts in word order. In this paper, we propose aligned cross entropy (AXE) as an alternative loss function for training of non-autoregressive models. AXE uses a differentiable dynamic program to assign loss based on the best possible monotonic alignment between target tokens and model predictions. AXE-based training of conditional masked language models (CMLMs) substantially improves performance on major WMT benchmarks, while setting a new state of the art for non-autoregressive models.
Gradient Temporal-Difference Learning with Regularized Corrections
Venue: Conference ICML 2020
Year: 2020

It is still common to use Q-learning and temporal difference (TD) learning-even though they have divergence issues and sound Gradient TD alternatives exist-because divergence seems rare and they typically perform well. However, recent work with large neural network learning systems reveals that instability is more common than previously thought. Practitioners face a difficult dilemma: choose an easy to use and performant TD method, or a more complex algorithm that is more sound but harder to tune and all but unexplored with non-linear function approximation or control. In this paper, we introduce a new method called TD with Regularized Corrections (TDRC), that attempts to balance ease of use, soundness, and performance. It behaves as well as TD, when TD performs well, but is sound in cases where TD diverges. We empirically investigate TDRC across a range of problems, for both prediction and control, and for both linear and non-linear function approximation, and show, potentially for the first time, that gradient TD methods could be a better alternative to TD and Q-learning.
A Distributional Framework For Data Valuation
Venue: Conference ICML 2020
Year: 2020

Shapley value is a classic notion from game theory, historically used to quantify the contributions of individuals within groups, and more recently applied to assign values to data points when training machine learning models. Despite its foundational role, a key limitation of the data Shapley framework is that it only provides valuations for points within a fixed data set. It does not account for statistical aspects of the data and does not give a way to reason about points outside the data set. To address these limitations, we propose a novel framework -- distributional Shapley -- where the value of a point is defined in the context of an underlying data distribution. We prove that distributional Shapley has several desirable statistical properties; for example, the values are stable under perturbations to the data points themselves and to the underlying data distribution. We leverage these properties to develop a new algorithm for estimating values from data, which comes with formal guarantees and runs two orders of magnitude faster than state-of-the-art algorithms for computing the (non-distributional) data Shapley values. We apply distributional Shapley to diverse data sets and demonstrate its utility in a data market setting.
Representations for Stable Off-Policy Reinforcement Learning
Venue: Conference ICML 2020
Year: 2020

Reinforcement learning with function approximation can be unstable and even divergent, especially when combined with off-policy learning and Bellman updates. In deep reinforcement learning, these issues have been dealt with empirically by adapting and regularizing the representation, in particular with auxiliary tasks. This suggests that representation learning may provide a means to guarantee stability. In this paper, we formally show that there are indeed nontrivial state representations under which the canonical TD algorithm is stable, even when learning off-policy. We analyze representation learning schemes that are based on the transition matrix of a policy, such as proto-value functions, along three axes: approximation error, stability, and ease of estimation. In the most general case, we show that a Schur basis provides convergence guarantees, but is difficult to estimate from samples. For a fixed reward function, we find that an orthogonal basis of the corresponding Krylov subspace is an even better choice. We conclude by empirically demonstrating that these stable representations can be learned using stochastic gradient descent, opening the door to improved techniques for representation learning with deep networks.
One Size Fits All: Can We Train One Denoiser for All Noise Levels?
Venue: Conference ICML 2020
Year: 2020

When training an estimator such as a neural network for tasks like image denoising, it is often preferred to train one estimator and apply it to all noise levels. The de facto training protocol to achieve this goal is to train the estimator with noisy samples whose noise levels are uniformly distributed across the range of interest. However, why should we allocate the samples uniformly? Can we have more training samples that are less noisy, and fewer samples that are more noisy? What is the optimal distribution? How do we obtain such a distribution? The goal of this paper is to address this training sample distribution problem from a minimax risk optimization perspective. We derive a dual ascent algorithm to determine the optimal sampling distribution of which the convergence is guaranteed as long as the set of admissible estimators is closed and convex. For estimators with non-convex admissible sets such as deep neural networks, our dual formulation converges to a solution of the convex relaxation. We discuss how the algorithm can be implemented in practice. We evaluate the algorithm on linear estimators and deep networks.
Superpolynomial Lower Bounds for Learning One-Layer Neural Networks using Gradient Descent
Venue: Conference ICML 2020
Year: 2020

We prove the first superpolynomial lower bounds for learning one-layer neural networks with respect to the Gaussian distribution using gradient descent. We show that any classifier trained using gradient descent with respect to square-loss will fail to achieve small test error in polynomial time given access to samples labeled by a one-layer neural network. For classification, we give a stronger result, namely that any statistical query (SQ) algorithm (including gradient descent) will fail to achieve small test error in polynomial time. Prior work held only for gradient descent run with small batch sizes, required sharp activations, and applied to specific classes of queries. Our lower bounds hold for broad classes of activations including ReLU and sigmoid. The core of our result relies on a novel construction of a simple family of neural networks that are exactly orthogonal with respect to all spherically symmetric distributions.
Unraveling Meta-Learning: Understanding Feature Representations for Few-Shot Tasks
Venue: Conference ICML 2020
Year: 2020

Meta-learning algorithms produce feature extractors which achieve state-of-the-art performance on few-shot classification. While the literature is rich with meta-learning methods, little is known about why the resulting feature extractors perform so well. We develop a better understanding of the underlying mechanics of meta-learning and the difference between models trained using meta-learning and models which are trained classically. In doing so, we introduce and verify several hypotheses for why meta-learned models perform better. Furthermore, we develop a regularizer which boosts the performance of standard training routines for few-shot classification. In many cases, our routine outperforms meta-learning while simultaneously running an order of magnitude faster.
Efficient Proximal Mapping of the 1-path-norm of Shallow Networks
Venue: Conference ICML 2020
Year: 2020

We demonstrate two new important properties of the 1-path-norm of shallow neural networks. First, despite its non-smoothness and non-convexity it allows a closed form proximal operator which can be efficiently computed, allowing the use of stochastic proximal-gradient-type methods for regularized empirical risk minimization. Second, when the activation functions is differentiable, it provides an upper bound on the Lipschitz constant of the network. Such bound is tighter than the trivial layer-wise product of Lipschitz constants, motivating its use for training networks robust to adversarial perturbations. In practical experiments we illustrate the advantages of using the proximal mapping and we compare the robustness-accuracy trade-off induced by the 1-path-norm, L1-norm and layer-wise constraints on the Lipschitz constant (Parseval networks).
Interpretable Off-Policy Evaluation in Reinforcement Learning by Highlighting Influential Transitions
Venue: Conference ICML 2020
Year: 2020

Off-policy evaluation in reinforcement learning offers the chance of using observational data to improve future outcomes in domains such as healthcare and education, but safe deployment in high stakes settings requires ways of assessing its validity. Traditional measures such as confidence intervals may be insufficient due to noise, limited data and confounding. In this paper we develop a method that could serve as a hybrid human-AI system, to enable human experts to analyze the validity of policy evaluation estimates. This is accomplished by highlighting observations in the data whose removal will have a large effect on the OPE estimate, and formulating a set of rules for choosing which ones to present to domain experts for validation. We develop methods to compute exactly the influence functions for fitted Q-evaluation with two different function classes: kernel-based and linear least squares, as well as importance sampling methods. Experiments on medical simulations and real-world intensive care unit data demonstrate that our method can be used to identify limitations in the evaluation process and make evaluation more robust.
Learning to Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning
Venue: Conference ICML 2020
Year: 2020

Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in deep generative models. However, current generative approaches exhibit a significant challenge as they do not ensure that the proposed molecular structures can be feasibly synthesized nor do they provide the synthesis routes of the proposed small molecules, thereby seriously limiting their practical applicability. In this work, we propose a novel forward synthesis framework powered by reinforcement learning (RL) for de novo drug design, Policy Gradient for Forward Synthesis (PGFS), that addresses this challenge by embedding the concept of synthetic accessibility directly into the de novo drug design system. In this setup, the agent learns to navigate through the immense synthetically accessible chemical space by subjecting commercially available small molecule building blocks to valid chemical reactions at every time step of the iterative virtual multi-step synthesis process. The proposed environment for drug discovery provides a highly challenging test-bed for RL algorithms owing to the large state space and high-dimensional continuous action space with hierarchical actions. PGFS achieves state-of-the-art performance in generating structures with high QED and penalized clogP. Moreover, we validate PGFS in an in-silico proof-of-concept associated with three HIV targets. Finally, we describe how the end-to-end training conceptualized in this study represents an important paradigm in radically expanding the synthesizable chemical space and automating the drug discovery process.
Ordinal Non-negative Matrix Factorization for Recommendation
Venue: Conference ICML 2020
Year: 2020

We introduce a new non-negative matrix factorization (NMF) method for ordinal data, called OrdNMF. Ordinal data are categorical data which exhibit a natural ordering between the categories. In particular, they can be found in recommender systems, either with explicit data (such as ratings) or implicit data (such as quantized play counts). OrdNMF is a probabilistic latent factor model that generalizes Bernoulli-Poisson factorization (BePoF) and Poisson factorization (PF) applied to binarized data. Contrary to these methods, OrdNMF circumvents binarization and can exploit a more informative representation of the data. We design an efficient variational algorithm based on a suitable model augmentation and related to variational PF. In particular, our algorithm preserves the scalability of PF and can be applied to huge sparse datasets. We report recommendation experiments on explicit and implicit datasets, and show that OrdNMF outperforms BePoF and PF applied to binarized data.
PoWER-BERT: Accelerating BERT Inference via Progressive Word-vector Elimination
Venue: Conference ICML 2020
Year: 2020

We develop a novel method, called PoWER-BERT, for improving the inference time of the popular BERT model, while maintaining the accuracy. It works by: a) exploiting redundancy pertaining to word-vectors (intermediate encoder outputs) and eliminating the redundant vectors. b) determining which word-vectors to eliminate by developing a strategy for measuring their significance, based on the self-attention mechanism. c) learning how many word-vectors to eliminate by augmenting the BERT model and the loss function. Experiments on the standard GLUE benchmark shows that PoWER-BERT achieves up to 4.5x reduction in inference time over BERT with <1% loss in accuracy. We show that PoWER-BERT offers significantly better trade-off between accuracy and inference time compared to prior methods. We demonstrate that our method attains up to 6.8x reduction in inference time with <1% loss in accuracy when applied over ALBERT, a highly compressed version of BERT. The code for PoWER-BERT is publicly available at https://github.com/IBM/PoWER-BERT.
PackIt: A Virtual Environment for Geometric Planning
Venue: Conference ICML 2020
Year: 2020

The ability to jointly understand the geometry of objects and plan actions for manipulating them is crucial for intelligent agents. We refer to this ability as geometric planning. Recently, many interactive environments have been proposed to evaluate intelligent agents on various skills, however, none of them cater to the needs of geometric planning. We present PackIt, a virtual environment to evaluate and potentially learn the ability to do geometric planning, where an agent needs to take a sequence of actions to pack a set of objects into a box with limited space. We also construct a set of challenging packing tasks using an evolutionary algorithm. Further, we study various baselines for the task that include model-free learning-based and heuristic-based methods, as well as search-based optimization methods that assume access to the model of the environment. Code and data are available at https://github.com/princeton-vl/PackIt.
DROCC: Deep Robust One-Class Classification
Venue: Conference ICML 2020
Year: 2020

Classical approaches for one-class problems such as one-class SVM and isolation forest require careful feature engineering when applied to structured domains like images. State-of-the-art methods aim to leverage deep learning to learn appropriate features via two main approaches. The first approach based on predicting transformations (Golan & El-Yaniv, 2018; Hendrycks et al., 2019a) while successful in some domains, crucially depends on an appropriate domain-specific set of transformations that are hard to obtain in general. The second approach of minimizing a classical one-class loss on the learned final layer representations, e.g., DeepSVDD (Ruff et al., 2018) suffers from the fundamental drawback of representation collapse. In this work, we propose Deep Robust One-Class Classification (DROCC) that is both applicable to most standard domains without requiring any side-information and robust to representation collapse. DROCC is based on the assumption that the points from the class of interest lie on a well-sampled, locally linear low dimensional manifold. Empirical evaluation demonstrates that DROCC is highly effective in two different one-class problem settings and on a range of real-world datasets across different domains: tabular data, images (CIFAR and ImageNet), audio, and time-series, offering up to 20% increase in accuracy over the state-of-the-art in anomaly detection. Code is available at https://github.com/microsoft/EdgeML.
Robust Learning with the Hilbert-Schmidt Independence Criterion
Venue: Conference ICML 2020
Year: 2020

We investigate the use of a non-parametric independence measure, the Hilbert-Schmidt Independence Criterion (HSIC), as a loss-function for learning robust regression and classification models. This loss-function encourages learning models where the distribution of the residuals between the label and the model prediction is statistically independent of the distribution of the instances themselves. This loss-function was first proposed by Mooij et al. (2009) in the context of learning causal graphs. We adapt it to the task of learning for unsupervised covariate shift: learning on a source domain without access to any instances or labels from the unknown target domain, but with the assumption that $p(y|x)$ (the conditional probability of labels given instances) remains the same in the target domain. We show that the proposed loss is expected to give rise to models that generalize well on a class of target domains characterised by the complexity of their description within a reproducing kernel Hilbert space. Experiments on unsupervised covariate shift tasks demonstrate that models learned with the proposed loss-function outperform models learned with standard loss functions, achieving state-of-the-art results on a challenging cell-microscopy unsupervised covariate shift task.