DeepNLP/NIPS-2020-Accepted-Papers huggingface dataset:
Semantic Visual Navigation by Watching YouTube Videos
Authors: Matthew Chang, Arjun Gupta, Saurabh Gupta

Abstract: Semantic cues and statistical regularities in real-world environment layouts can improve efficiency for navigation in novel environments. This paper learns and leverages such semantic cues for navigating to objects of interest in novel environments, by simply watching YouTube videos. This is challenging because YouTube videos don't come with labels for actions or goals, and may not even showcase optimal behavior. Our method tackles these challenges through the use of Q-learning on pseudo-labeled transition quadruples (image, action, next image, reward). We show that such off-policy Q-learning from passive data is able to learn meaningful semantic cues for navigation. These cues, when used in a hierarchical navigation policy, lead to improved efficiency at the ObjectGoal task in visually realistic simulations. We observe a relative improvement of 15-83% over end-to-end RL, behavior cloning, and classical methods, while using minimal direct interaction.
Heavy-tailed Representations, Text Polarity Classification & Data Augmentation
Authors: Hamid Jalalzai, Pierre Colombo, Chloé Clavel, Eric Gaussier, Giovanna Varni, Emmanuel Vignon, Anne Sabourin

Abstract: The dominant approaches to text representation in natural language rely on learning embeddings on massive corpora which have convenient properties such as compositionality and distance preservation. In this paper, we develop a novel method to learn a heavy-tailed embedding with desirable regularity properties regarding the distributional tails, which allows to analyze the points far away from the distribution bulk using the framework of multivariate extreme value theory. In particular, a classifier dedicated to the tails of the proposed embedding is obtained which exhibits a scale invariance property  exploited in a novel text generation method for label preserving dataset augmentation. Experiments on synthetic and real text data show the relevance of the proposed framework and confirm that this method generates meaningful sentences with controllable attribute, e.g. positive or negative sentiments.
SuperLoss: A Generic Loss for Robust Curriculum Learning
Authors: Thibault Castells, Philippe Weinzaepfel, Jerome Revaud

Abstract: Curriculum learning is a technique to improve a model performance and generalization based on the idea that easy samples should be presented before difficult ones during training. While it is generally complex to estimate a priori the difficulty of a given sample, recent works have shown that curriculum learning can be formulated dynamically in a self-supervised manner. The key idea is to somehow estimate the importance (or weight) of each sample directly during training based on the observation that easy and hard samples behave differently and can therefore be separated. However, these approaches are usually limited to a specific task (e.g., classification) and require extra data annotations, layers or parameters as well as a dedicated training procedure. We propose instead a simple and generic method that can be applied to a variety of losses and tasks without any change in the learning procedure. It consists in appending a novel loss function on top of any existing task loss, hence its name: the SuperLoss. Its main effect is to automatically downweight the contribution of samples with a large loss, i.e. hard samples, effectively mimicking the core principle of curriculum learning. As a side effect, we show that our loss prevents the memorization of noisy samples, making it possible to train from noisy data even with non-robust loss functions. Experimental results on image classification, regression, object detection and image retrieval demonstrate consistent gain, particularly in the presence of noise.
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models
Authors: Vijil Chenthamarakshan, Payel Das, Samuel Hoffman, Hendrik Strobelt, Inkit Padhi, Kar Wai Lim, Benjamin Hoover, Matteo Manica, Jannis Born, Teodoro Laino, Aleksandra Mojsilovic

Abstract: The novel nature of SARS-CoV-2 calls for the development of efficient de novo drug design approaches. In this study, we propose an end-to-end framework, named CogMol (Controlled Generation of Molecules), for designing new drug-like small molecules targeting novel viral proteins with high affinity and off-target selectivity. CogMol combines adaptive pre-training of a molecular SMILES Variational Autoencoder (VAE) and an efficient multi-attribute controlled sampling scheme that uses guidance from attribute predictors trained on latent features. To generate novel and optimal drug-like molecules for unseen viral targets, CogMol leverages a protein-molecule binding affinity predictor that is trained using SMILES VAE embeddings and protein sequence embeddings learned unsupervised from a large corpus.
We applied the CogMol framework to three SARS-CoV-2 target proteins: main protease, receptor-binding domain of the spike protein, and non-structural protein 9 replicase. The generated candidates are novel at both the molecular and chemical scaffold levels when compared to the training data. CogMol also includes insilico screening for assessing  toxicity of parent molecules and their metabolites with a multi-task toxicity classifier, synthetic feasibility with a chemical retrosynthesis predictor, and target structure binding with docking simulations.
Docking reveals favorable binding of generated molecules to the target protein structure, where 87--95\% of high affinity molecules showed docking free energy $<$ -6 kcal/mol. When compared to approved drugs, the majority of designed compounds show low predicted parent molecule and metabolite toxicity and high predicted synthetic feasibility. In summary, CogMol can handle multi-constraint design of synthesizable, low-toxic, drug-like molecules with high target specificity and selectivity, even to novel protein target sequences, and does not need target-dependent fine-tuning of the framework or target structure information.
Memory Based Trajectory-conditioned Policies for Learning from Sparse Rewards
Authors: Yijie Guo, Jongwook Choi, Marcin Moczulski, Shengyu Feng, Samy Bengio, Mohammad Norouzi, Honglak Lee

Abstract: Reinforcement learning with sparse rewards is challenging because an agent can rarely obtain non-zero rewards and hence, gradient-based optimization of parameterized policies can be incremental and slow. Recent work demonstrated that using a memory buffer of previous successful trajectories can result in more effective policies. However, existing methods may overly exploit past successful experiences, which can encourage the agent to adopt sub-optimal and myopic behaviors. In this work, instead of focusing on good experiences with limited diversity, we propose to learn a trajectory-conditioned policy to follow and expand diverse past trajectories from a memory buffer. Our method allows the agent to reach diverse regions in the state space and improve upon the past trajectories to reach new states. We empirically show that our approach significantly outperforms count-based exploration methods (parametric approach) and self-imitation learning (parametric approach with non-parametric memory) on various complex tasks with local optima. In particular, without using expert demonstrations or resetting to arbitrary states, we achieve the state-of-the-art scores under five billion number of frames, on challenging Atari games such as Montezuma’s Revenge and Pitfall.
Liberty or Depth: Deep Bayesian Neural Nets Do Not Need Complex Weight Posterior Approximations
Authors: Sebastian Farquhar, Lewis Smith, Yarin Gal

Abstract: We challenge the longstanding assumption that the mean-field approximation for variational inference in Bayesian neural networks is severely restrictive, and show this is not the case in deep networks.  We prove several results indicating that deep mean-field variational weight posteriors can induce similar distributions in function-space to those induced by shallower networks with complex weight posteriors.  We validate our theoretical contributions empirically, both through examination of the weight posterior using Hamiltonian Monte Carlo in small models and by comparing diagonal- to structured-covariance in large settings.  Since complex variational posteriors are often expensive and cumbersome to implement, our results suggest that using mean-field variational inference in a deeper model is both a practical and theoretically justified alternative to structured approximations.
Improving Sample Complexity Bounds for (Natural) Actor-Critic Algorithms
Authors: Tengyu Xu, Zhe Wang, Yingbin Liang

Abstract: The actor-critic (AC) algorithm is a popular method to find an optimal policy in reinforcement learning. In the infinite horizon scenario, the finite-sample convergence rate for the AC and natural actor-critic (NAC) algorithms has been established recently, but under independent and identically distributed (i.i.d.) sampling and single-sample update at each iteration. In contrast, this paper characterizes the convergence rate and sample complexity of AC and NAC under Markovian sampling, with mini-batch data for each iteration, and with actor having general policy class approximation. We show that the overall sample complexity for a mini-batch AC to attain an $\epsilon$-accurate stationary point improves the best known sample complexity of AC by an order of $\mathcal{O}(\epsilon^{-1}\log(1/\epsilon))$, and the overall sample complexity for a mini-batch NAC to attain an $\epsilon$-accurate globally optimal point improves the existing sample complexity of NAC by an order of $\mathcal{O}(\epsilon^{-2}/\log(1/\epsilon))$. Moreover, the sample complexity of AC and NAC characterized in this work outperforms that of policy gradient (PG) and natural policy gradient (NPG) by a factor of $\mathcal{O}((1-\gamma)^{-3})$ and $\mathcal{O}((1-\gamma)^{-4}\epsilon^{-2}/\log(1/\epsilon))$, respectively. This is the first theoretical study establishing that AC and NAC attain orderwise performance improvement over PG and NPG under infinite horizon due to the incorporation of critic.
Learning Differential Equations that are Easy to Solve
Authors: Jacob Kelly, Jesse Bettencourt, Matthew J. Johnson, David K. Duvenaud

Abstract: Differential equations parameterized by neural networks become expensive to solve numerically as training progresses. We propose a remedy that encourages learned dynamics to be easier to solve. Specifically, we introduce a differentiable surrogate for the time cost of standard numerical solvers, using higher-order derivatives of solution trajectories. These derivatives are efficient to compute with Taylor-mode automatic differentiation. Optimizing this additional objective trades model performance against the time cost of solving the learned dynamics. We demonstrate our approach by training substantially faster, while nearly as accurate, models in supervised classification, density estimation, and time-series modelling tasks.
Stability of Stochastic Gradient Descent on Nonsmooth Convex Losses
Authors:  Raef Bassily, Vitaly Feldman, Cristóbal Guzmán, Kunal Talwar

Abstract: Our work is the first to address uniform stability of SGD on nonsmooth convex losses. Specifically, we provide sharp upper and lower bounds for several forms of SGD and full-batch GD on arbitrary Lipschitz nonsmooth convex losses. Our lower bounds show that, in the nonsmooth case, (S)GD can be inherently less stable than in the smooth case. On the other hand, our upper bounds show that (S)GD is sufficiently stable for deriving new and useful bounds on generalization error. Most notably, we obtain the first dimension-independent generalization bounds for multi-pass SGD in the nonsmooth case. In addition, our bound allow us to derive a new algorithm for differentially private nonsmooth stochastic convex optimization with optimal excess population risk. Our algorithm is simpler and more efficient than the best known algorithm for the nonsmooth case, due to Feldman et al. [2020].
Influence-Augmented Online Planning for Complex Environments
Authors: Jinke He, Miguel Suau de Castro, Frans Oliehoek

Abstract: How can we plan efficiently in real time to control an agent in a complex environment that may involve many other agents? While existing sample-based planners have enjoyed empirical success in large POMDPs, their performance heavily relies on a fast simulator. However, real-world scenarios are complex in nature and their simulators are often computationally demanding, which severely limits the performance of online planners. In this work, we propose influence-augmented online planning, a principled method to transform a factored simulator of the entire environment into a local simulator that samples only the state variables that are most relevant to the observation and reward of the planning agent and captures the incoming influence from the rest of the environment using machine learning methods. Our main experimental results show that planning on this less accurate but much faster local simulator with POMCP leads to higher real-time planning performance than planning on the simulator that models the entire environment.
PAC-Bayes Learning Bounds for Sample-Dependent Priors
Authors: Pranjal Awasthi, Satyen Kale, Stefani Karp, Mehryar Mohri

Abstract: We present a series of new PAC-Bayes learning guarantees for randomized algorithms with sample-dependent priors. Our most general bounds make no assumption on the priors and are given in terms of certain covering numbers under the infinite-Renyi divergence and the L1 distance. We show how to use these general bounds to derive leaning bounds in the setting where the sample-dependent priors obey an infinite-Renyi divergence or L1-distance sensitivity condition. We also provide a flexible framework for computing PAC-Bayes bounds, under certain stability assumptions on the sample-dependent priors, and show how to use this framework to give more refined bounds when the priors satisfy an infinite-Renyi divergence sensitivity condition.
Reward-rational (implicit) choice: A unifying formalism for reward learning
Authors: Hong Jun Jeon, Smitha Milli, Anca Dragan

Abstract: It is often difficult to hand-specify what the correct reward function is for a task, so researchers have instead aimed to learn reward functions from human behavior or feedback. The types of behavior interpreted as evidence of the reward function have expanded greatly in recent years. We've gone from demonstrations, to comparisons, to reading into the information leaked when the human is pushing the robot away or turning it off. And surely, there is more to come. How will a robot make sense of all these diverse types of behavior? Our key observation is that different types of behavior can be interpreted in a single unifying formalism - as a reward-rational choice that the human is making, often implicitly. We use this formalism to survey prior work through a unifying lens, and discuss its potential use as a recipe for interpreting new sources of information that are yet to be uncovered.
Probabilistic Time Series Forecasting with Shape and Temporal Diversity
Authors: Vincent LE GUEN, Nicolas THOME

Abstract: Probabilistic forecasting consists in predicting a distribution of possible future outcomes. In this paper, we address this problem for non-stationary time series, which is very challenging yet crucially important. We introduce the STRIPE model for representing structured diversity based on shape and time features, ensuring both probable predictions while being sharp and accurate. STRIPE is agnostic to the forecasting model, and we equip it with a diversification mechanism relying on determinantal point processes (DPP). We introduce two DPP kernels for modelling diverse trajectories in terms of shape and time, which are both differentiable and proved to be positive semi-definite. To have an explicit control on the diversity structure, we also design an iterative sampling mechanism to disentangle shape and time representations in the latent space. Experiments carried out on synthetic datasets show that STRIPE significantly outperforms baseline methods for representing diversity, while maintaining accuracy of the forecasting model. We also highlight the relevance of the iterative sampling scheme and the importance to use different criteria for measuring quality and diversity. Finally, experiments on real datasets illustrate that STRIPE is able to outperform state-of-the-art probabilistic forecasting approaches in the best sample prediction.
Low Distortion Block-Resampling with Spatially Stochastic Networks
Authors: Sarah Hong, Martin Arjovsky, Darryl Barnhart, Ian Thompson

Abstract: We formalize and attack the problem of generating new images from old ones that are as diverse as possible, only allowing them to change without restrictions in certain parts of the image while remaining globally consistent. 
This encompasses the typical situation found in generative modelling, where we are happy with parts of the generated data, but would like to resample others (``I like this generated castle overall, but this tower looks unrealistic, I would like a new one'').
In order to attack this problem we build from the best conditional and unconditional generative models to introduce a new network architecture, training procedure,  and a new algorithm for resampling parts of the image as desired.
Continual Deep Learning by Functional Regularisation of Memorable Past
Authors: Pingbo Pan, Siddharth Swaroop, Alexander Immer, Runa Eschenhagen, Richard Turner, Mohammad Emtiyaz Khan

Abstract: Continually learning new skills is important for intelligent systems, yet standard deep learning methods suffer from catastrophic forgetting of the past. Recent works address this with weight regularisation. Functional regularisation, although computationally expensive, is expected to perform better, but rarely does so in practice. In this paper, we fix this issue by using a new functional-regularisation approach that utilises a few memorable past examples crucial to avoid forgetting. By using a Gaussian Process formulation of deep networks, our approach enables training in weight-space while identifying both the memorable past and a functional prior. Our method achieves state-of-the-art performance on standard benchmarks and opens a new direction for life-long learning where regularisation and memory-based methods are naturally combined.
Distance Encoding: Design Provably More Powerful Neural Networks for Graph Representation Learning
Authors: Pan Li, Yanbang Wang, Hongwei Wang, Jure Leskovec

Abstract: Learning representations of sets of nodes in a graph is crucial for applications ranging from node-role discovery to link prediction and molecule classification. Graph Neural Networks (GNNs) have achieved great success in graph representation learning. However, expressive power of GNNs is limited by the 1-Weisfeiler-Lehman (WL) test and thus GNNs generate identical representations for graph substructures that may in fact be very different. More powerful GNNs, proposed recently by mimicking higher-order-WL tests, only focus on representing entire graphs and they are computationally inefficient as they cannot utilize sparsity of the underlying graph. Here we propose and mathematically analyze a general class of structure-related features, termed Distance Encoding (DE). DE assists GNNs in representing any set of nodes, while providing strictly more expressive power than the 1-WL test. DE captures the distance between the node set whose representation is to be learned and each node in the graph. To capture the distance DE can apply various graph-distance measures such as shortest path distance or generalized PageRank scores. We propose two ways for GNNs to use DEs (1) as extra node features, and (2) as controllers of message aggregation in GNNs. Both approaches can utilize the sparse structure of the underlying graph, which leads to computational efficiency and scalability. We also prove that DE can distinguish node sets embedded in almost all regular graphs where traditional GNNs always fail. We evaluate DE on three tasks over six real networks: structural role prediction, link prediction, and triangle prediction. Results show that our models outperform GNNs without DE by up-to 15\% in accuracy and AUROC. Furthermore, our models also significantly outperform other state-of-the-art methods especially designed for the above tasks.
Fast Fourier Convolution
Authors: Lu Chi, Borui Jiang, Yadong Mu

Abstract: Vanilla convolutions in modern deep networks are known to operate locally and at fixed scale (e.g., the widely-adopted 3*3 kernels in image-oriented tasks). This causes low efficacy in connecting two distant locations in the network. In this work, we propose a novel convolutional operator dubbed as fast Fourier convolution (FFC), which has the main hallmarks of non-local receptive fields and cross-scale fusion within the convolutional unit. According to spectral convolution theorem in Fourier theory, point-wise update in the spectral domain globally affects all input features involved in Fourier transform, which sheds light on neural architectural design with non-local receptive field. Our proposed FFC is inspired to capsulate three different kinds of computations in a single operation unit: a local branch that conducts ordinary small-kernel convolution, a semi-global branch that processes spectrally stacked image patches, and a global branch that manipulates image-level spectrum. All branches complementarily address different scales. A multi-branch aggregation step is included in FFC for cross-scale fusion. FFC is a generic operator that can directly replace vanilla convolutions in a large body of existing networks, without any adjustments and with comparable complexity metrics (e.g., FLOPs). We experimentally evaluate FFC in three major vision benchmarks (ImageNet for image recognition, Kinetics for video action recognition, MSCOCO for human keypoint detection). It consistently elevates accuracies in all above tasks by significant margins.
Unsupervised Learning of Dense Visual Representations
Authors: Pedro O. O. Pinheiro, Amjad Almahairi, Ryan Benmalek, Florian Golemo, Aaron C. Courville

Abstract: Contrastive self-supervised learning has emerged as a promising approach to unsupervised visual representation learning. In general, these methods learn global (image-level)  representations that are invariant to different views (i.e., compositions of data augmentation) of the same image. However, many visual understanding tasks require dense (pixel-level) representations. In this paper, we propose View-Agnostic Dense Representation (VADeR) for unsupervised learning of dense representations. VADeR learns pixelwise representations by forcing local features to remain constant over different viewing conditions. Specifically, this is achieved through pixel-level contrastive learning: matching features (that is, features that describes the same location of the scene on different views) should be close in an embedding space, while non-matching features should be apart. VADeR provides a natural representation for dense prediction tasks and transfers well to downstream tasks. Our method outperforms ImageNet supervised pretraining (and strong unsupervised baselines) in multiple dense prediction tasks.