OpenRaiser/Intern-Atlas huggingface dataset:
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space
Venue: Conference ICLR 2020
Year: 2020

Challenges in natural sciences can often be phrased as optimization problems. Machine learning techniques have recently been applied to solve such problems. One example in chemistry is the design of tailor-made organic materials and molecules, which requires efficient methods to explore the chemical space. We present a genetic algorithm (GA) that is enhanced with a neural network (DNN) based discriminator model to improve the diversity of generated molecules and at the same time steer the GA. We show that our algorithm outperforms other generative models in optimization tasks. We furthermore present a way to increase interpretability of genetic algorithms, which helped us to derive design principles.
RGBD-GAN: Unsupervised 3D Representation Learning From Natural Image Datasets via RGBD Image Synthesis
Venue: Conference ICLR 2020
Year: 2020

Understanding three-dimensional (3D) geometries from two-dimensional (2D) images without any labeled information is promising for understanding the real world without incurring annotation cost. We herein propose a novel generative model, RGBD-GAN, which achieves unsupervised 3D representation learning from 2D images. The proposed method enables camera parameter-conditional image generation and depth image generation without any 3D annotations, such as camera poses or depth. We use an explicit 3D consistency loss for two RGBD images generated from different camera parameters, in addition to the ordinal GAN objective. The loss is simple yet effective for any type of image generator such as DCGAN and StyleGAN to be conditioned on camera parameters. Through experiments, we demonstrated that the proposed method could learn 3D representations from 2D images with various generator architectures.
Making Sense of Reinforcement Learning and Probabilistic Inference
Venue: Conference ICLR 2020
Year: 2020

Reinforcement learning (RL) combines a control problem with statistical estimation: The system dynamics are not known to the agent, but can be learned through experience. A recent line of research casts `RL as inference' and suggests a particular framework to generalize the RL problem as probabilistic inference. Our paper surfaces a key shortcoming in that approach, and clarifies the sense in which RL can be coherently cast as an inference problem. In particular, an RL agent must consider the effects of its actions upon future rewards and observations: The exploration-exploitation tradeoff. In all but the most simple settings, the resulting inference is computationally intractable so that practical RL algorithms must resort to approximation. We demonstrate that the popular `RL as inference' approximation can perform poorly in even very basic problems. However, we show that with a small modification the framework does yield algorithms that can provably perform well, and we show that the resulting algorithm is equivalent to the recently proposed K-learning, which we further connect with Thompson sampling.
Scalable Model Compression by Entropy Penalized Reparameterization
Venue: Conference ICLR 2020
Year: 2020

We describe a simple and general neural network weight compression approach, in which the network parameters (weights and biases) are represented in a "latent" space, amounting to a reparameterization. This space is equipped with a learned probability model, which is used to impose an entropy penalty on the parameter representation during training, and to compress the representation using a simple arithmetic coder after training. Classification accuracy and model compressibility is maximized jointly, with the bitrate--accuracy trade-off specified by a hyperparameter. We evaluate the method on the MNIST, CIFAR-10 and ImageNet classification benchmarks using six distinct model architectures. Our results show that state-of-the-art model compression can be achieved in a scalable and general way without requiring complex procedures such as multi-stage training.
Prediction Poisoning: Towards Defenses Against DNN Model Stealing Attacks
Venue: Conference ICLR 2020
Year: 2020

High-performance Deep Neural Networks (DNNs) are increasingly deployed in many real-world applications e.g., cloud prediction APIs. Recent advances in model functionality stealing attacks via black-box access (i.e., inputs in, predictions out) threaten the business model of such applications, which require a lot of time, money, and effort to develop. Existing defenses take a passive role against stealing attacks, such as by truncating predicted information. We find such passive defenses ineffective against DNN stealing attacks. In this paper, we propose the first defense which actively perturbs predictions targeted at poisoning the training objective of the attacker. We find our defense effective across a wide range of challenging datasets and DNN model stealing attacks, and additionally outperforms existing defenses. Our defense is the first that can withstand highly accurate model stealing attacks for tens of thousands of queries, amplifying the attacker's error rate up to a factor of 85$\times$ with minimal impact on the utility for benign users.
N-BEATS: Neural basis expansion analysis for interpretable time series forecasting
Venue: Conference ICLR 2020
Year: 2020

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.
Reinforced Genetic Algorithm Learning for Optimizing Computation Graphs
Venue: Conference ICLR 2020
Year: 2020

We present a deep reinforcement learning approach to minimizing the execution cost of neural network computation graphs in an optimizing compiler. Unlike earlier learning-based works that require training the optimizer on the same graph to be optimized, we propose a learning approach that trains an optimizer offline and then generalizes to previously unseen graphs without further training. This allows our approach to produce high-quality execution decisions on real-world TensorFlow graphs in seconds instead of hours. We consider two optimization tasks for computation graphs: minimizing running time and peak memory usage. In comparison to an extensive set of baselines, our approach achieves significant improvements over classical and other learning-based methods on these two tasks.
word2ket: Space-efficient Word Embeddings inspired by Quantum Entanglement
Venue: Conference ICLR 2020
Year: 2020

Deep learning natural language processing models often use vector word embeddings, such as word2vec or GloVe, to represent words. A discrete sequence of words can be much more easily integrated with downstream neural layers if it is represented as a sequence of continuous vectors. Also, semantic relationships between words, learned from a text corpus, can be encoded in the relative configurations of the embedding vectors. However, storing and accessing embedding vectors for all words in a dictionary requires large amount of space, and may stain systems with limited GPU memory. Here, we used approaches inspired by quantum computing to propose two related methods, {\em word2ket} and {\em word2ketXS}, for storing word embedding matrix during training and inference in a highly efficient way. Our approach achieves a hundred-fold or more reduction in the space required to store the embeddings with almost no relative drop in accuracy in practical natural language processing tasks.
Mixup Inference: Better Exploiting Mixup to Defend Adversarial Attacks
Venue: Conference ICLR 2020
Year: 2020

It has been widely recognized that adversarial examples can be easily crafted to fool deep networks, which mainly root from the locally non-linear behavior nearby input examples. Applying mixup in training provides an effective mechanism to improve generalization performance and model robustness against adversarial perturbations, which introduces the globally linear behavior in-between training examples. However, in previous work, the mixup-trained models only passively defend adversarial attacks in inference by directly classifying the inputs, where the induced global linearity is not well exploited. Namely, since the locality of the adversarial perturbations, it would be more efficient to actively break the locality via the globality of the model predictions. Inspired by simple geometric intuition, we develop an inference principle, named mixup inference (MI), for mixup-trained models. MI mixups the input with other random clean samples, which can shrink and transfer the equivalent perturbation if the input is adversarial. Our experiments on CIFAR-10 and CIFAR-100 demonstrate that MI can further improve the adversarial robustness for the models trained by mixup and its variants.
Effect of Activation Functions on the Training of Overparametrized Neural Nets
Venue: Conference ICLR 2020
Year: 2020

It is well-known that overparametrized neural networks trained using gradient-based methods quickly achieve small training error with appropriate hyperparameter settings. Recent papers have proved this statement theoretically for highly overparametrized networks under reasonable assumptions. These results either assume that the activation function is ReLU or they crucially depend on the minimum eigenvalue of a certain Gram matrix depending on the data, random initialization and the activation function. In the later case, existing works only prove that this minimum eigenvalue is non-zero and do not provide quantitative bounds. On the empirical side, a contemporary line of investigations has proposed a number of alternative activation functions which tend to perform better than ReLU at least in some settings but no clear understanding has emerged. This state of affairs underscores the importance of theoretically understanding the impact of activation functions on training. In the present paper, we provide theoretical results about the effect of activation function on the training of highly overparametrized 2-layer neural networks. A crucial property that governs the performance of an activation is whether or not it is smooth. For non-smooth activations such as ReLU, SELU and ELU, all eigenvalues of the associated Gram matrix are large under minimal assumptions on the data. For smooth activations such as tanh, swish and polynomials, the situation is more complex. If the subspace spanned by the data has small dimension then the minimum eigenvalue of the Gram matrix can be small leading to slow training. But if the dimension is large and the data satisfies another mild condition, then the eigenvalues are large. If we allow deep networks, then the small data dimension is not a limitation provided that the depth is sufficient. We discuss a number of extensions and applications of these results.
PAC Confidence Sets for Deep Neural Networks via Calibrated Prediction
Venue: Conference ICLR 2020
Year: 2020

We propose an algorithm combining calibrated prediction and generalization bounds from learning theory to construct confidence sets for deep neural networks with PAC guarantees---i.e., the confidence set for a given input contains the true label with high probability. We demonstrate how our approach can be used to construct PAC confidence sets on ResNet for ImageNet, a visual object tracking model, and a dynamics model for the half-cheetah reinforcement learning problem.
Lookahead: A Far-sighted Alternative of Magnitude-based Pruning
Venue: Conference ICLR 2020
Year: 2020

Magnitude-based pruning is one of the simplest methods for pruning neural networks. Despite its simplicity, magnitude-based pruning and its variants demonstrated remarkable performances for pruning modern architectures. Based on the observation that magnitude-based pruning indeed minimizes the Frobenius distortion of a linear operator corresponding to a single layer, we develop a simple pruning method, coined lookahead pruning, by extending the single layer optimization to a multi-layer optimization. Our experimental results demonstrate that the proposed method consistently outperforms magnitude-based pruning on various networks, including VGG and ResNet, particularly in the high-sparsity regime. See https://github.com/alinlab/lookahead_pruning for codes.
Geom-GCN: Geometric Graph Convolutional Networks
Venue: Conference ICLR 2020
Year: 2020

Message-passing neural networks (MPNNs) have been successfully applied to representation learning on graphs in a variety of real-world applications. However, two fundamental weaknesses of MPNNs' aggregators limit their ability to represent graph-structured data: losing the structural information of nodes in neighborhoods and lacking the ability to capture long-range dependencies in disassortative graphs. Few studies have noticed the weaknesses from different perspectives. From the observations on classical neural network and network geometry, we propose a novel geometric aggregation scheme for graph neural networks to overcome the two weaknesses. The behind basic idea is the aggregation on a graph can benefit from a continuous space underlying the graph. The proposed aggregation scheme is permutation-invariant and consists of three modules, node embedding, structural neighborhood, and bi-level aggregation. We also present an implementation of the scheme in graph convolutional networks, termed Geom-GCN (Geometric Graph Convolutional Networks), to perform transductive learning on graphs. Experimental results show the proposed Geom-GCN achieved state-of-the-art performance on a wide range of open datasets of graphs. Code is available at https://github.com/graphdml-uiuc-jlu/geom-gcn.
An Inductive Bias for Distances: Neural Nets that Respect the Triangle Inequality
Venue: Conference ICLR 2020
Year: 2020

Distances are pervasive in machine learning. They serve as similarity measures, loss functions, and learning targets; it is said that a good distance measure solves a task. When defining distances, the triangle inequality has proven to be a useful constraint, both theoretically--to prove convergence and optimality guarantees--and empirically--as an inductive bias. Deep metric learning architectures that respect the triangle inequality rely, almost exclusively, on Euclidean distance in the latent space. Though effective, this fails to model two broad classes of subadditive distances, common in graphs and reinforcement learning: asymmetric metrics, and metrics that cannot be embedded into Euclidean space. To address these problems, we introduce novel architectures that are guaranteed to satisfy the triangle inequality. We prove our architectures universally approximate norm-induced metrics on $\mathbb{R}^n$, and present a similar result for modified Input Convex Neural Networks. We show that our architectures outperform existing metric approaches when modeling graph distances and have a better inductive bias than non-metric approaches when training data is limited in the multi-goal reinforcement learning setting.
Jelly Bean World: A Testbed for Never-Ending Learning
Venue: Conference ICLR 2020
Year: 2020

Machine learning has shown growing success in recent years. However, current machine learning systems are highly specialized, trained for particular problems or domains, and typically on a single narrow dataset. Human learning, on the other hand, is highly general and adaptable. Never-ending learning is a machine learning paradigm that aims to bridge this gap, with the goal of encouraging researchers to design machine learning systems that can learn to perform a wider variety of inter-related tasks in more complex environments. To date, there is no environment or testbed to facilitate the development and evaluation of never-ending learning systems. To this end, we propose the Jelly Bean World testbed. The Jelly Bean World allows experimentation over two-dimensional grid worlds which are filled with items and in which agents can navigate. This testbed provides environments that are sufficiently complex and where more generally intelligent algorithms ought to perform better than current state-of-the-art reinforcement learning approaches. It does so by producing non-stationary environments and facilitating experimentation with multi-task, multi-agent, multi-modal, and curriculum learning settings. We hope that this new freely-available software will prompt new research and interest in the development and evaluation of never-ending learning systems and more broadly, general intelligence systems.
Differentiation of Blackbox Combinatorial Solvers
Venue: Conference ICLR 2020
Year: 2020

Achieving fusion of deep learning with combinatorial algorithms promises transformative changes to artificial intelligence. One possible approach is to introduce combinatorial building blocks into neural networks. Such end-to-end architectures have the potential to tackle combinatorial problems on raw input data such as ensuring global consistency in multi-object tracking or route planning on maps in robotics. In this work, we present a method that implements an efficient backward pass through blackbox implementations of combinatorial solvers with linear objective functions. We provide both theoretical and experimental backing. In particular, we incorporate the Gurobi MIP solver, Blossom V algorithm, and Dijkstra's algorithm into architectures that extract suitable features from raw inputs for the traveling salesman problem, the min-cost perfect matching problem and the shortest path problem. The code is available at https://github.com/martius-lab/blackbox-backprop.
Explain Your Move: Understanding Agent Actions Using Specific and Relevant Feature Attribution
Venue: Conference ICLR 2020
Year: 2020

As deep reinforcement learning (RL) is applied to more tasks, there is a need to visualize and understand the behavior of learned agents. Saliency maps explain agent behavior by highlighting the features of the input state that are most relevant for the agent in taking an action. Existing perturbation-based approaches to compute saliency often highlight regions of the input that are not relevant to the action taken by the agent. Our proposed approach, SARFA (Specific and Relevant Feature Attribution), generates more focused saliency maps by balancing two aspects (specificity and relevance) that capture different desiderata of saliency. The first captures the impact of perturbation on the relative expected reward of the action to be explained. The second downweighs irrelevant features that alter the relative expected rewards of actions other than the action to be explained. We compare SARFA with existing approaches on agents trained to play board games (Chess and Go) and Atari games (Breakout, Pong and Space Invaders). We show through illustrative examples (Chess, Atari, Go), human studies (Chess), and automated evaluation methods (Chess) that SARFA generates saliency maps that are more interpretable for humans than existing approaches. For the code release and demo videos, see https://nikaashpuri.github.io/sarfa-saliency/.
Learning to Move with Affordance Maps
Venue: Conference ICLR 2020
Year: 2020

The ability to autonomously explore and navigate a physical space is a fundamental requirement for virtually any mobile autonomous agent, from household robotic vacuums to autonomous vehicles. Traditional SLAM-based approaches for exploration and navigation largely focus on leveraging scene geometry, but fail to model dynamic objects (such as other agents) or semantic constraints (such as wet floors or doorways). Learning-based RL agents are an attractive alternative because they can incorporate both semantic and geometric information, but are notoriously sample inefficient, difficult to generalize to novel settings, and are difficult to interpret. In this paper, we combine the best of both worlds with a modular approach that learns a spatial representation of a scene that is trained to be effective when coupled with traditional geometric planners. Specifically, we design an agent that learns to predict a spatial affordance map that elucidates what parts of a scene are navigable through active self-supervised experience gathering. In contrast to most simulation environments that assume a static world, we evaluate our approach in the VizDoom simulator, using large-scale randomly-generated maps containing a variety of dynamic actors and hazards. We show that learned affordance maps can be used to augment traditional approaches for both exploration and navigation, providing significant improvements in performance.
Detecting and Diagnosing Adversarial Images with Class-Conditional Capsule Reconstructions
Venue: Conference ICLR 2020
Year: 2020

Adversarial examples raise questions about whether neural network models are sensitive to the same visual features as humans. In this paper, we first detect adversarial examples or otherwise corrupted images based on a class-conditional reconstruction of the input. To specifically attack our detection mechanism, we propose the Reconstructive Attack which seeks both to cause a misclassification and a low reconstruction error. This reconstructive attack produces undetected adversarial examples but with much smaller success rate. Among all these attacks, we find that CapsNets always perform better than convolutional networks. Then, we diagnose the adversarial examples for CapsNets and find that the success of the reconstructive attack is highly related to the visual similarity between the source and target class. Additionally, the resulting perturbations can cause the input image to appear visually more like the target class and hence become non-adversarial. This suggests that CapsNets use features that are more aligned with human perception and have the potential to address the central issue raised by adversarial examples.