The 2020 edition of the highly renowned ICLR conference will take place in Ethiopia next April.
Thanks to their hard work, Mila members succeeded in getting as many as 21 publications accepted at this conference, including 2 spotlights. They will also present 3 workshops there, including the very promising “Tackling Climate Change with ML”.
Here we present you the list of all these publications as well as workshops.
Papers co-authored by Mila members at ICLR 2020
Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing their chemical properties in the meantime. Inspired by the recent progress in deep generative models, in this paper we propose a ﬂow-based autoregressive model for graph generation called GraphAF. GraphAF combines the advantages of both autoregressive and ﬂow-based approaches and enjoys: (1) high model ﬂexibility for data density estimation; (2) efﬁcient parallel computation for training; (3) an iterative sampling process, which allows leveraging chemical domain knowledge for valency checking. Experimental results show that Graph AF is able to generate 68% chemically valid molecules even without chemical knowledge rules and 100% valid molecules with chemical rules. The training process of GraphAF is two times faster than the existing state-of-the-art approach GCPN. After ﬁne-tuning the model for goal-directed property optimization with reinforcement learning, GraphAF achieves state-of-the-art performance on both chemical property optimization and constrained property optimization.
(2) InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information Maximization SPOTLIGHT
This paper studies learning the representations of whole graphs in both unsupervised and semi-supervised scenarios. Graph-level representations are critical in a variety of real-world applications such as predicting the properties of molecules and community analysis in social networks. Traditional graph kernel based methods are simple, yet effective for obtaining fixed-length representations for graphs but they suffer from poor generalization due to hand-crafted designs. There are also some recent methods based on language models (e.g. graph2vec) but they tend to only consider certain substructures (e.g. subtrees) as graph representatives. Inspired by recent progress of unsupervised representation learning, in this paper we proposed a novel method called InfoGraph for learning graph-level representations. We maximize the mutual information between the graph-level representation and the representations of substructures of different scales (e.g., nodes, edges, triangles). By doing so, the graph-level representations encode aspects of the data that are shared across different scales of substructures. Furthermore, we further propose InfoGraph*, an extension of InfoGraph for semi-supervised scenarios. InfoGraph* maximizes the mutual information between unsupervised graph representations learned by InfoGraph and the representations learned by existing supervised methods. As a result, the supervised encoder learns from unlabeled data while preserving the latent semantic space favored by the current supervised task. Experimental results on the tasks of graph classification and molecular property prediction show that InfoGraph is superior to state-of-the-art baselines and InfoGraph* can achieve performance competitive with state-of-the-art semi-supervised models.
Fan-Yun Sun, Jordan Hoffmann, Vikas Verma, Jian Tang
Adversarial examples are crafted with imperceptible perturbations with the intent to fool neural networks. Against such attacks, adversarial training and its variants stand as the strongest defense to date. Previous studies have pointed out that robust models that have undergone adversarial training tend to produce more salient and interpretable Jacobian matrices than their non-robust counterparts. A natural question is whether a model trained with an objective to produce salient Jacobian can result in better robustness. This paper answers this question with affirmative empirical results. We propose Jacobian Adversarially Regularized Networks (JARN) as a method to optimize the saliency of a classifier’s Jacobian by adversarially regularizing the model’s Jacobian to resemble natural training images. Image classifiers trained with JARN show improved robust accuracy compared to standard models on the MNIST, SVHN and CIFAR-10 datasets, uncovering a new angle to boost robustness without using adversarial training examples.
Alvin Chan, Yi Tay, Yew Soon Ong, Jie Fu
In this work we study locality and compositionality in the context of learning representations for Zero Shot Learning (ZSL). In order to well-isolate the importance of these properties in learned representations, we impose the additional constraint that, differently from most recent work in ZSL, no pre-training on different datasets (e.g. ImageNet) is performed. The results of our experiments show how locality, in terms of small parts of the input, and compositionality, i.e. how well can the learned representations be expressed as a function of a smaller vocabulary, are both deeply related to generalization and motivate the focus on more local-aware models in future research directions for representation learning.
In artificial neural networks trained with gradient descent, the weights used for processing stimuli are also used during backward passes to calculate gradients. For the real brain to approximate gradients, gradient information would have to be propagated separately, such that one set of synaptic weights is used for processing and another set is used for backward passes. This produces the so-called “weight transport problem” for biological models of learning, where the backward weights used to calculate gradients need to mirror the forward weights used to process stimuli. This weight transport problem has been considered so hard that popular proposals for biological learning assume that the backward weights are simply random, as in the feedback alignment algorithm. However, such random weights do not appear to work well for large networks. Here we show how the discontinuity introduced in a spiking system can lead to a solution to this problem. The resulting algorithm is a special case of an estimator used for causal inference in econometrics, regression discontinuity design. We show empirically that this algorithm rapidly makes the backward weights approximate the forward weights. As the backward weights become correct, this improves learning performance over feedback alignment on tasks such as Fashion-MNIST, SVHN, CIFAR-10 and VOC. Our results demonstrate that a simple learning rule in a spiking network can allow neurons to produce the right backward connections and thus solve the weight transport problem.
Jordan Guerguiev, Konrad P. Kording, Blake A. Richards
We propose a novel score-based approach to learning a directed acyclic graph (DAG) from observational data. We adapt a recently proposed continuous constrained optimization formulation to allow for nonlinear relationships between variables using neural networks. This extension allows to model complex interactions while being more global in its search compared to other greedy approaches. In addition to comparing our method to existing continuous optimization methods, we provide missing empirical comparisons to nonlinear greedy search methods. On both synthetic and real-world data sets, this new method outperforms current continuous methods on most tasks while being competitive with existing greedy search methods on important metrics for causal inference.
Generative adversarial networks have been very successful in generative modeling, however they remain relatively challenging to train compared to standard deep neural networks. In this paper, we propose new visualization techniques for the optimization landscapes of GANs that enable us to study the game vector field resulting from the concatenation of the gradient of both players. Using these visualization techniques we try to bridge the gap between theory and practice by showing empirically that the training of GANs exhibits significant rotations around LSSP, similar to the one predicted by theory on toy examples. Moreover, we provide empirical evidence that GAN training seems to converge to a stable stationary point which is a saddle point for the generator loss, not a minimum, while still achieving excellent performance.
In many applications, it is desirable to extract only the relevant information from complex input data, which involves making a decision about which input features are relevant.
The information bottleneck method formalizes this as an information-theoretic optimization problem by maintaining an optimal tradeoff between compression (throwing away irrelevant input information), and predicting the target. In many problem settings, including the reinforcement learning problems we consider in this work, we might prefer to compress only part of the input. This is typically the case when we have a standard conditioning input, such as a state observation, and a “privileged” input, which might correspond to the goal of a task, the output of a costly planning algorithm, or communication with another agent. In such cases, we might prefer to compress the privileged input, either to achieve better generalization (e.g., with respect to goals) or to minimize access to costly information (e.g., in the case of communication). Practical implementations of the information bottleneck based on variational inference require access to the privileged input in order to compute the bottleneck variable, so although they perform compression, this compression operation itself needs unrestricted, lossless access. In this work, we propose the variational bandwidth bottleneck, which decides for each example on the estimated value of the privileged information before seeing it, i.e., only based on the standard input, and then accordingly chooses stochastically, whether to access the privileged input or not. We formulate a tractable approximation to this framework and demonstrate in a series of reinforcement learning experiments that it can improve generalization and reduce access to computationally costly information.
Reinforcement learning agents that operate in diverse and complex environments can benefit from the structured decomposition of their behavior. Often, this is addressed in the context of hierarchical reinforcement learning, where the aim is to decompose a policy into lower-level primitives or options, and a higher-level meta-policy that triggers the appropriate behaviors for a given situation. However, the meta-policy must still produce appropriate decisions in all states. In this work, we propose a policy design that decomposes into primitives, similarly to hierarchical reinforcement learning, but without a high-level meta-policy. Instead, each primitive can decide for themselves whether they wish to act in the current state. We use an information-theoretic mechanism for enabling this decentralized decision: each primitive chooses how much information it needs about the current state to make a decision and the primitive that requests the most information about the current state acts in the world. The primitives are regularized to use as little information as possible, which leads to natural competition and specialization. We experimentally demonstrate that this policy architecture improves over both flat and hierarchical policies in terms of generalization.
We humans seem to have an innate understanding of the asymmetric progression of time, which we use to efficiently and safely perceive and manipulate our environment. Drawing inspiration from that, we address the problem of learning an arrow of time in a Markov (Decision) Process. We illustrate how a learned arrow of time can capture meaningful information about the environment, which in turn can be used to measure reachability, detect side-effects and to obtain an intrinsic reward signal. We show empirical results on a selection of discrete and continuous environments, and demonstrate for a class of stochastic processes that the learned arrow of time agrees reasonably well with a known notion of an arrow of time given by the celebrated Jordan-Kinderlehrer-Otto result.
This paper provides an empirical evaluation of recently developed exploration algorithms within the Arcade Learning Environment (ALE). We study the use of different reward bonuses that incentives exploration in reinforcement learning. We do so by ﬁxing the learning algorithm used and focusing only on the impact of the different exploration bonuses in the agent’s performance. We use Rainbow, the state-of-the-art algorithm for value-based agents, and focus on some of the bonuses proposed in the last few years. We consider the impact these algorithms have on performance within the popular game MONTEZUMA’S REVENGE which has gathered a lot of interest from the exploration community, across the the set of seven games identiﬁed by Bellemare et al. (2016) as challenging for exploration, and easier games where exploration is not an issue. We ﬁnd that, in our setting, recently developed bonuses do not provide signiﬁcantly improved performance on MONTEZUMA’S REVENGE or hard exploration games. We also ﬁnd that existing bonus-based methods may negatively impact performance on games in which exploration is not an issue and may even perform worse than -greedy exploration.
Generating high-quality text with sufficient diversity is essential for a wide range of Natural Language Generation (NLG) tasks. Maximum-Likelihood (MLE) models trained with teacher forcing have consistently been reported as weak baselines, where poor performance is attributed to exposure bias (Bengio et al., 2015; Ranzato et al., 2015); at inference time, the model is fed its own prediction instead of a ground-truth token, which can lead to accumulating errors and poor samples. This line of reasoning has led to an outbreak of adversarial based approaches for NLG, on the account that GANs do not suffer from exposure bias. In this work, we make several surprising observations which contradict common beliefs. First, we revisit the canonical evaluation framework for NLG, and point out fundamental flaws with quality-only evaluation: we show that one can outperform such metrics using a simple, well-known temperature parameter to artificially reduce the entropy of the model’s conditional distributions. Second, we leverage the control over the quality / diversity trade-off given by this parameter to evaluate models over the whole quality-diversity spectrum and find MLE models constantly outperform the proposed GAN variants over the whole quality-diversity space. Our results have several implications: 1) The impact of exposure bias on sample quality is less severe than previously thought, 2) temperature tuning provides a better quality / diversity trade-off than adversarial training while being easier to train, easier to cross-validate, and less computationally expensive.
Learning-based approaches for semantic segmentation have two inherent challenges. First, acquiring pixel-wise labels is expensive and time-consuming. Second, realistic segmentation datasets are highly unbalanced: some categories are much more abundant than others, biasing the performance to the most represented ones. In this paper, we are interested in focusing human labelling effort on a small subset of a larger pool of data, minimizing this effort while maximizing performance of a segmentation model on a hold-out set. We present a new active learning strategy for semantic segmentation based on deep reinforcement learning (RL). An agent learns a policy to select a subset of small informative image regions — opposed to entire images — to be labeled, from a pool of unlabeled data. The region selection decision is made based on predictions and uncertainties of the segmentation model being trained. Our method proposes a new modification of the deep Q-network (DQN) formulation for active learning, adapting it to the large-scale nature of semantic segmentation problems. We test the proof of concept in CamVid and provide results in the large-scale dataset Cityscapes. On Cityscapes, our deep RL region-based DQN approach requires roughly 30% less additional labeled data than our most competitive baseline to reach the same performance. Moreover, we find that our method asks for more labels of under-represented categories compared to the baselines, improving their performance and helping to mitigate class imbalance.
Arantxa Casanova, Pedro O. Pinheiro, Negar Rostamzadeh, Christopher J. Pal
We focus on solving the univariate times series point forecasting problem using deep learning. We propose a deep neural architecture based on backward and forward residual links and a very deep stack of fully-connected layers. The architecture has a number of desirable properties, being interpretable, applicable without modification to a wide array of target domains, and fast to train. We test the proposed architecture on several well-known datasets, including M3, M4 and TOURISM competition datasets containing time series from diverse domains. We demonstrate state-of-the-art performance for two configurations of N-BEATS for all the datasets, improving forecast accuracy by 11% over a statistical benchmark and by 3% over last year’s winner of the M4 competition, a domain-adjusted hand-crafted hybrid between neural network and statistical time series models. The first configuration of our model does not employ any time-series-specific components and its performance on heterogeneous datasets strongly suggests that, contrarily to received wisdom, deep learning primitives such as residual blocks are by themselves sufficient to solve a wide range of forecasting problems. Finally, we demonstrate how the proposed architecture can be augmented to provide outputs that are interpretable without considerable loss in accuracy.
Boris N. Oreshkin, Dmitri Carpov, Nicolas Chapados, Yoshua Bengio
We propose to meta-learn causal structures based on how fast a learner adapts to new distributions arising from sparse distributional changes, e.g. due to interventions, actions of agents and other sources of non-stationarities. We show that under this assumption, the correct causal structural choices lead to faster adaptation to modified distributions because the changes are concentrated in one or just a few mechanisms when the learned knowledge is modularized appropriately. This leads to sparse expected gradients and a lower effective number of degrees of freedom needing to be relearned while adapting to the change. It motivates using the speed of adaptation to a modified distribution as a meta-learning objective. We demonstrate how this can be used to determine the cause-effect relationship between two observed variables. The distributional changes do not need to correspond to standard interventions (clamping a variable), and the learner has no direct knowledge of these interventions. We show that causal structures can be parameterized via continuous variables and learned end-to-end. We then explore how these ideas could be used to also learn an encoder that would map low-level observed variables to unobserved causal variables leading to faster adaptation out-of-distribution, learning a representation space where one can satisfy the assumptions of independent mechanisms and of small and sparse changes in these mechanisms due to actions and non-stationarities.
As deep reinforcement learning driven by visual perception becomes more widely used there is a growing need to better understand and probe the learned agents. Understanding the decision making process and its relationship to visual inputs can be very valuable to identify problems in learned behavior. However, this topic has been relatively under-explored in the research community. In this work we present a method for synthesizing visual inputs of interest for a trained agent. Such inputs or states could be situations in which specific actions are necessary. Further, critical states in which a very high or a very low reward can be achieved are often interesting to understand the situational awareness of the system as they can correspond to risky states. To this end, we learn a generative model over the state space of the environment and use its latent space to optimize a target function for the state of interest. In our experiments we show that this method can generate insights for a variety of environments and reinforcement learning methods. We explore results in the standard Atari benchmark games as well as in an autonomous driving simulator. Based on the efficiency with which we have been able to identify behavioural weaknesses with this technique, we believe this general approach could serve as an important tool for AI safety applications.
A promising approach for teaching artificial agents to use natural language involves using human-in-the-loop training. However, recent work suggests that current machine learning methods are too data inefficient to be trained in this way from scratch. In this paper, we investigate the relationship between two categories of learning signals with the ultimate goal of improving sample efficiency: imitating human language data via supervised learning, and maximizing reward in a simulated multi-agent environment via self-play (as done in emergent communication), and introduce the term supervised self-play (S2P) for algorithms using both of these signals. We find that first training agents via supervised learning on human data followed by self-play outperforms the converse, suggesting that it is not beneficial to emerge languages from scratch. We then empirically investigate various S2P schedules that begin with supervised learning in two environments: a Lewis signaling game with symbolic inputs, and an image-based referential game with natural language descriptions. Lastly, we introduce population based approaches to S2P, which further improves the performance over single-agent methods.
Few-shot classification refers to learning a classifier for new classes given only a few examples. While a plethora of models have emerged to tackle it, we find the procedure and datasets that are used to assess their progress lacking. To address this limitation, we propose Meta-Dataset: a new benchmark for training and evaluating models that is large-scale, consists of diverse datasets, and presents more realistic tasks. We experiment with popular baselines and meta-learners on Meta-Dataset, along with a competitive method that we propose. We analyze performance as a function of various characteristics of test tasks and examine the models’ ability to leverage diverse training sources for improving their generalization. We also propose a new set of baselines for quantifying the benefit of meta-learning in Meta-Dataset. Our extensive experimentation has uncovered important research challenges and we hope to inspire work in these directions.
As the performance of computer systems stagnates due to the end of Moore’s Law, there is a need for new models that can understand and optimize the execution of general purpose code. While there is a growing body of work on using Graph Neural Networks (GNNs) to learn representations of source code, these representations do not understand how code dynamically executes. In this work, we propose a new approach to use GNNs to learn fused representations of general source code and its execution. Our approach defines a multi-task GNN over low-level representations of source code and program state (i.e., assembly code and dynamic memory states), converting complex source code constructs and complex data structures into a simpler, more uniform format. We show that this leads to improved performance over similar methods that do not use execution and it opens the door to applying GNN models to new tasks that would not be feasible from static code alone. As an illustration of this, we apply the new model to challenging dynamic tasks (branch prediction and prefetching) from the SPEC CPU benchmark suite, outperforming the state-of-the-art by 26% and 45% respectively. Moreover, we use the learned fused graph embeddings to demonstrate transfer learning with high performance on an indirectly related task (algorithm classification).
Zhan Shi, Kevin Swersky, Daniel Tarlow, Parthasarathy Ranganathan, Milad Hashemi
Distributed optimization is essential for training large models on large datasets. Multiple approaches have been proposed to reduce the communication overhead in distributed training, such as synchronizing only after performing multiple local SGD steps, and decentralized methods (e.g., using gossip algorithms) to decouple communications among workers. Although these methods run faster than AllReduce-based methods, which use blocking communication before every update, the resulting models may be less accurate after the same number of updates. Inspired by the BMUF method of Chen & Huo (2016), we propose a slow momentum (SlowMo) framework, where workers periodically synchronize and perform a momentum update, after multiple iterations of a base optimization algorithm. Experiments on image classification and machine translation tasks demonstrate that SlowMo consistently yields improvements in optimization and generalization performance relative to the base optimizer, even when the additional overhead is amortized over many updates so that the SlowMo runtime is on par with that of the base optimizer. We provide theoretical convergence guarantees showing that SlowMo converges to a stationary point of smooth non-convex losses. Since BMUF is a particular instance of the SlowMo framework, our results also correspond to the first theoretical convergence guarantees for BMUF.
Jianyu Wang, Vinayak Tantia, Nicolas Ballas, Michael Rabbat
We propose a novel algorithm for learning fair representations that can simultaneously mitigate two notions of disparity among different demographic subgroups. Two key components underpinning the design of our algorithm are balanced error rate and conditional alignment of representations. We show how these two components contribute to ensuring accuracy parity and equalized false-positive and false-negative rates across groups without impacting demographic parity. Furthermore, we also demonstrate both in theory and on two real-world experiments that the proposed algorithm leads to a better utility-fairness trade-off on balanced datasets compared with existing algorithms on learning fair representations.
Han Zhao, Amanda Coston, Tameem Adel, Geoffrey J. Gordon
ICLR 2020 workshops organized or co-organized by Mila members
(1) AI for Earth Sciences – Sunday April 26th
Summary: Our workshop proposal AI for Earth sciences seeks to bring cutting edge geoscientific and planetary challenges to the fore for the machine learning and deep learning communities. We seek machine learning interest from major areas encompassed by Earth sciences which include, atmospheric physics, hydrologic sciences, cryosphere science, oceanography, geology, planetary sciences, space weather, geo-health (i.e. water, land and air pollution), volcanism, seismology and biogeosciences. We call for papers demonstrating novel machine learning techniques in remote sensing for meteorology and geosciences, generative Earth system modeling, and transfer learning from geophysics and numerical simulations and uncertainty in Earth science learning representations. We also seek theoretical developments in interpretable machine learning in meteorology and geoscientific models, hybrid models with Earth science knowledge guided machine learning, representation learning from graphs and manifolds in spatiotemporal models and dimensionality reduction in Earth sciences. In addition, we seek Earth science applications from vision, robotics and reinforcement learning. New labelled Earth science datasets and visualizations with machine learning is also of particular interest.
Summary: In this workshop, we investigate a few key questions or topics.
– What is the role of an underlying causal model in decision making?
– What is the difference between a prediction that is made with a causal model and one made with a non‐causal model?
– What is the role of causal models in decision-making in real-world settings, for example in relation to fairness, transparency, and safety?
– The way current RL agents explore environments appears less intelligent than the way human learners explore. One reason for this disparity might be due to the fact that when faced with a novel environment, humans do not merely observe, but actively interact with the world affecting it through actions. Furthermore, curating a causal model of the world allows the learner to maintain a set of plausible hypotheses and design experiments to test these hypotheses.
– Can we use a distributional belief about the agent’s model of the world as a tool for exploration (minimize entropy, maximize knowledge acquisition)?
– Can we learn an incomplete causal model that is sufficient for good decision making as only parts of the model might be relevant for the tasks at hand. How can we efficiently learn these causal sub-models?
(3)Tackling Climate Change with ML – Sunday April 26th
Summary: Climate change is one of the greatest problems society has ever faced, with increasingly severe consequences for humanity as natural disasters multiply, sea levels rise, and ecosystems falter. Since climate change is a complex issue, action takes many forms, from designing smart electric grids to tracking greenhouse gas emissions through satellite imagery. While no silver bullet, machine learning can be an invaluable tool in fighting climate change via a wide array of applications and techniques. These applications require algorithmic innovations in machine learning and close collaboration with diverse fields and practitioners. This workshop is intended as a forum for those in the machine learning community who wish to help tackle climate change.