OpenRaiser/Intern-Atlas huggingface dataset:
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules
Venue: Conference NeurIPS 2019
Year: 2019

Machine learning techniques have recently been adopted in various applications in medicine, biology, chemistry, and material engineering. An important task is to predict the properties of molecules, which serves as the main subroutine in many downstream applications such as virtual screening and drug design. Despite the increasing interest, the key challenge is to construct proper representations of molecules for learning algorithms. This paper introduces the N-gram graph, a simple unsupervised representation for molecules. The method first embeds the vertices in the molecule graph. It then constructs a compact representation for the graph by assembling the vertex embeddings in short walks in the graph, which we show is equivalent to a simple graph neural network that needs no training. The representations can thus be efficiently computed and then used with supervised learning methods for prediction. Experiments on 60 tasks from 10 benchmark datasets demonstrate its advantages over both popular graph neural networks and traditional representation methods. This is complemented by theoretical analysis showing its strong representation and prediction power.
The Step Decay Schedule: A Near Optimal, Geometrically Decaying Learning Rate Procedure For Least Squares
Venue: Conference NeurIPS 2019
Year: 2019

Minimax optimal convergence rates for classes of stochastic convex optimization problems are well characterized, where the majority of results utilize iterate averaged stochastic gradient descent (SGD) with polynomially decaying step sizes. In contrast, SGD's final iterate behavior has received much less attention despite their widespread use in practice. Motivated by this observation, this work provides a detailed study of the following question: what rate is achievable using the final iterate of SGD for the streaming least squares regression problem with and without strong convexity? First, this work shows that even if the time horizon T (i.e. the number of iterations SGD is run for) is known in advance, SGD's final iterate behavior with any polynomially decaying learning rate scheme is highly sub-optimal compared to the minimax rate (by a condition number factor in the strongly convex case and a factor of $\sqrt{T}$ in the non-strongly convex case). In contrast, this paper shows that Step Decay schedules, which cut the learning rate by a constant factor every constant number of epochs (i.e., the learning rate decays geometrically) offers significant improvements over any polynomially decaying step sizes. In particular, the final iterate behavior with a step decay schedule is off the minimax rate by only $log$ factors (in the condition number for strongly convex case, and in T for the non-strongly convex case). Finally, in stark contrast to the known horizon case, this paper shows that the anytime (i.e. the limiting) behavior of SGD's final iterate is poor (in that it queries iterates with highly sub-optimal function value infinitely often, i.e. in a limsup sense) irrespective of the stepsizes employed. These results demonstrate the subtlety in establishing optimal learning rate schemes (for the final iterate) for stochastic gradient procedures in fixed time horizon settings.
Understanding and Improving Layer Normalization
Venue: Conference NeurIPS 2019
Year: 2019

Layer normalization (LayerNorm) is a technique to normalize the distributions of intermediate layers. It enables smoother gradients, faster training, and better generalization accuracy. However, it is still unclear where the effectiveness stems from. In this paper, our main contribution is to take a step further in understanding LayerNorm. Many of previous studies believe that the success of LayerNorm comes from forward normalization. Unlike them, we find that the derivatives of the mean and variance are more important than forward normalization by re-centering and re-scaling backward gradients. Furthermore, we find that the parameters of LayerNorm, including the bias and gain, increase the risk of over-fitting and do not work in most cases. Experiments show that a simple version of LayerNorm (LayerNorm-simple) without the bias and gain outperforms LayerNorm on four datasets. It obtains the state-of-the-art performance on En-Vi machine translation. To address the over-fitting problem, we propose a new normalization method, Adaptive Normalization (AdaNorm), by replacing the bias and gain with a new transformation function. Experiments show that AdaNorm demonstrates better results than LayerNorm on seven out of eight datasets.
Backprop with Approximate Activations for Memory-efficient Network Training
Venue: Conference NeurIPS 2019
Year: 2019

Training convolutional neural network models is memory intensive since back-propagation requires storing activations of all intermediate layers. This presents a practical concern when seeking to deploy very deep architectures in production, especially when models need to be frequently re-trained on updated datasets. In this paper, we propose a new implementation for back-propagation that significantly reduces memory usage, by enabling the use of approximations with negligible computational cost and minimal effect on training performance. The algorithm reuses common buffers to temporarily store full activations and compute the forward pass exactly. It also stores approximate per-layer copies of activations, at significant memory savings, that are used in the backward pass. Compared to simply approximating activations within standard back-propagation, our method limits accumulation of errors across layers. This allows the use of much lower-precision approximations without affecting training accuracy. Experiments on CIFAR-10, CIFAR-100, and ImageNet show that our method yields performance close to exact training, while storing activations compactly with as low as 4-bit precision.
Meta-Inverse Reinforcement Learning with Probabilistic Context Variables
Venue: Conference NeurIPS 2019
Year: 2019

Providing a suitable reward function to reinforcement learning can be difficult in many real world applications. While inverse reinforcement learning (IRL) holds promise for automatically learning reward functions from demonstrations, several major challenges remain. First, existing IRL methods learn reward functions from scratch, requiring large numbers of demonstrations to correctly infer the reward for each task the agent may need to perform. Second, existing methods typically assume homogeneous demonstrations for a single behavior or task, while in practice, it might be easier to collect datasets of heterogeneous but related behaviors. To this end, we propose a deep latent variable model that is capable of learning rewards from demonstrations of distinct but related tasks in an unsupervised way. Critically, our model can infer rewards for new, structurally-similar tasks from a single demonstration. Our experiments on multiple continuous control tasks demonstrate the effectiveness of our approach compared to state-of-the-art imitation and inverse reinforcement learning methods.
Exact inference in structured prediction
Venue: Conference NeurIPS 2019
Year: 2019

Structured prediction can be thought of as a simultaneous prediction of multiple labels. This is often done by maximizing a score function on the space of labels, which decomposes as a sum of pairwise and unary potentials. The above is naturally modeled with a graph, where edges and vertices are related to pairwise and unary potentials, respectively. We consider the generative process proposed by Globerson et al. and apply it to general connected graphs. We analyze the structural conditions of the graph that allow for the exact recovery of the labels. Our results show that exact recovery is possible and achievable in polynomial time for a large class of graphs. In particular, we show that graphs that are bad expanders can be exactly recovered by adding small edge perturbations coming from the Erdős-Rényi model. Finally, as a byproduct of our analysis, we provide an extension of Cheeger's inequality.
Policy Poisoning in Batch Reinforcement Learning and Control
Venue: Conference NeurIPS 2019
Year: 2019

We study a security threat to batch reinforcement learning and control where the attacker aims to poison the learned policy. The victim is a reinforcement learner / controller which first estimates the dynamics and the rewards from a batch data set, and then solves for the optimal policy with respect to the estimates. The attacker can modify the data set slightly before learning happens, and wants to force the learner into learning a target policy chosen by the attacker. We present a unified framework for solving batch policy poisoning attacks, and instantiate the attack on two standard victims: tabular certainty equivalence learner in reinforcement learning and linear quadratic regulator in control. We show that both instantiation result in a convex optimization problem on which global optimality is guaranteed, and provide analysis on attack feasibility and attack cost. Experiments show the effectiveness of policy poisoning attacks.
Anti-efficient encoding in emergent communication
Venue: Conference NeurIPS 2019
Year: 2019

Despite renewed interest in emergent language simulations with neural networks, little is known about the basic properties of the induced code, and how they compare to human language. One fundamental characteristic of the latter, known as Zipf's Law of Abbreviation (ZLA), is that more frequent words are efficiently associated to shorter strings. We study whether the same pattern emerges when two neural networks, a "speaker" and a "listener", are trained to play a signaling game. Surprisingly, we find that networks develop an \emph{anti-efficient} encoding scheme, in which the most frequent inputs are associated to the longest messages, and messages in general are skewed towards the maximum length threshold. This anti-efficient code appears easier to discriminate for the listener, and, unlike in human communication, the speaker does not impose a contrasting least-effort pressure towards brevity. Indeed, when the cost function includes a penalty for longer messages, the resulting message distribution starts respecting ZLA. Our analysis stresses the importance of studying the basic features of emergent communication in a highly controlled setup, to ensure the latter will not strand too far from human language. Moreover, we present a concrete illustration of how different functional pressures can lead to successful communication codes that lack basic properties of human language, thus highlighting the role such pressures play in the latter.
Unsupervised Object Segmentation by Redrawing
Venue: Conference NeurIPS 2019
Year: 2019

Object segmentation is a crucial problem that is usually solved by using supervised learning approaches over very large datasets composed of both images and corresponding object masks. Since the masks have to be provided at pixel level, building such a dataset for any new domain can be very time-consuming. We present ReDO, a new model able to extract objects from images without any annotation in an unsupervised way. It relies on the idea that it should be possible to change the textures or colors of the objects without changing the overall distribution of the dataset. Following this assumption, our approach is based on an adversarial architecture where the generator is guided by an input sample: given an image, it extracts the object mask, then redraws a new object at the same location. The generator is controlled by a discriminator that ensures that the distribution of generated images is aligned to the original one. We experiment with this method on different datasets and demonstrate the good quality of extracted masks.
iSplit LBI: Individualized Partial Ranking with Ties via Split LBI
Venue: Conference NeurIPS 2019
Year: 2019

Due to the inherent uncertainty of data, the problem of predicting partial ranking from pairwise comparison data with ties has attracted increasing interest in recent years. However, in real-world scenarios, different individuals often hold distinct preferences. It might be misleading to merely look at a global partial ranking while ignoring personal diversity. In this paper, instead of learning a global ranking which is agreed with the consensus, we pursue the tie-aware partial ranking from an individualized perspective. Particularly, we formulate a unified framework which not only can be used for individualized partial ranking prediction, but also be helpful for abnormal user selection. This is realized by a variable splitting-based algorithm called \ilbi. Specifically, our algorithm generates a sequence of estimations with a regularization path, where both the hyperparameters and model parameters are updated. At each step of the path, the parameters can be decomposed into three orthogonal parts, namely, abnormal signals, personalized signals and random noise. The abnormal signals can serve the purpose of abnormal user selection, while the abnormal signals and personalized signals together are mainly responsible for individual partial ranking prediction. Extensive experiments on simulated and real-world datasets demonstrate that our new approach significantly outperforms state-of-the-art alternatives. The code is now availiable at https://github.com/qianqianxu010/NeurIPS2019-iSplitLBI.
PointDAN: A Multi-Scale 3D Domain Adaption Network for Point Cloud Representation
Venue: Conference NeurIPS 2019
Year: 2019

Domain Adaptation (DA) approaches achieved significant improvements in a wide range of machine learning and computer vision tasks (i.e., classification, detection, and segmentation). However, as far as we are aware, there are few methods yet to achieve domain adaptation directly on 3D point cloud data. The unique challenge of point cloud data lies in its abundant spatial geometric information, and the semantics of the whole object is contributed by including regional geometric structures. Specifically, most general-purpose DA methods that struggle for global feature alignment and ignore local geometric information are not suitable for 3D domain alignment. In this paper, we propose a novel 3D Domain Adaptation Network for point cloud data (PointDAN). PointDAN jointly aligns the global and local features in multi-level. For local alignment, we propose Self-Adaptive (SA) node module with an adjusted receptive field to model the discriminative local structures for aligning domains. To represent hierarchically scaled features, node-attention module is further introduced to weight the relationship of SA nodes across objects and domains. For global alignment, an adversarial-training strategy is employed to learn and align global features across domains. Since there is no common evaluation benchmark for 3D point cloud DA scenario, we build a general benchmark (i.e., PointDA-10) extracted from three popular 3D object/scene datasets (i.e., ModelNet, ShapeNet and ScanNet) for cross-domain 3D objects classification fashion. Extensive experiments on PointDA-10 illustrate the superiority of our model over the state-of-the-art general-purpose DA methods.
Certified Adversarial Robustness with Additive Noise
Venue: Conference NeurIPS 2019
Year: 2019

The existence of adversarial data examples has drawn significant attention in the deep-learning community; such data are seemingly minimally perturbed relative to the original data, but lead to very different outputs from a deep-learning algorithm. Although a significant body of work on developing defensive models has been considered, most such models are heuristic and are often vulnerable to adaptive attacks. Defensive methods that provide theoretical robustness guarantees have been studied intensively, yet most fail to obtain non-trivial robustness when a large-scale model and data are present. To address these limitations, we introduce a framework that is scalable and provides certified bounds on the norm of the input manipulation for constructing adversarial examples. We establish a connection between robustness against adversarial perturbation and additive random noise, and propose a training strategy that can significantly improve the certified bounds. Our evaluation on MNIST, CIFAR-10 and ImageNet suggests that the proposed method is scalable to complicated models and large data sets, while providing competitive robustness to state-of-the-art provable defense methods.
Self-Critical Reasoning for Robust Visual Question Answering
Venue: Conference NeurIPS 2019
Year: 2019

Visual Question Answering (VQA) deep-learning systems tend to capture superficial statistical correlations in the training data because of strong language priors and fail to generalize to test data with a significantly different question-answer (QA) distribution. To address this issue, we introduce a self-critical training objective that ensures that visual explanations of correct answers match the most influential image regions more than other competitive answer candidates. The influential regions are either determined from human visual/textual explanations or automatically from just significant words in the question and answer. We evaluate our approach on the VQA generalization task using the VQA-CP dataset, achieving a new state-of-the-art i.e., 49.5% using textual explanations and 48.5% using automatically annotated regions.
Stand-Alone Self-Attention in Vision Models
Venue: Conference NeurIPS 2019
Year: 2019

Convolutions are a fundamental building block of modern computer vision systems. Recent approaches have argued for going beyond convolutions in order to capture long-range dependencies. These efforts focus on augmenting convolutional models with content-based interactions, such as self-attention and non-local means, to achieve gains on a number of vision tasks. The natural question that arises is whether attention can be a stand-alone primitive for vision models instead of serving as just an augmentation on top of convolutions. In developing and testing a pure self-attention vision model, we verify that self-attention can indeed be an effective stand-alone layer. A simple procedure of replacing all instances of spatial convolutions with a form of self-attention applied to ResNet model produces a fully self-attentional model that outperforms the baseline on ImageNet classification with 12% fewer FLOPS and 29% fewer parameters. On COCO object detection, a pure self-attention model matches the mAP of a baseline RetinaNet while having 39% fewer FLOPS and 34% fewer parameters. Detailed ablation studies demonstrate that self-attention is especially impactful when used in later layers. These results establish that stand-alone self-attention is an important addition to the vision practitioner's toolbox.
GIFT: Learning Transformation-Invariant Dense Visual Descriptors via Group CNNs
Venue: Conference NeurIPS 2019
Year: 2019

Finding local correspondences between images with different viewpoints requires local descriptors that are robust against geometric transformations. An approach for transformation invariance is to integrate out the transformations by pooling the features extracted from transformed versions of an image. However, the feature pooling may sacrifice the distinctiveness of the resulting descriptors. In this paper, we introduce a novel visual descriptor named Group Invariant Feature Transform (GIFT), which is both discriminative and robust to geometric transformations. The key idea is that the features extracted from the transformed versions of an image can be viewed as a function defined on the group of the transformations. Instead of feature pooling, we use group convolutions to exploit underlying structures of the extracted features on the group, resulting in descriptors that are both discriminative and provably invariant to the group of transformations. Extensive experiments show that GIFT outperforms state-of-the-art methods on several benchmark datasets and practically improves the performance of relative pose estimation.
Convergence of Adversarial Training in Overparametrized Neural Networks
Venue: Conference NeurIPS 2019
Year: 2019

Neural networks are vulnerable to adversarial examples, i.e. inputs that are imperceptibly perturbed from natural data and yet incorrectly classified by the network. Adversarial training, a heuristic form of robust optimization that alternates between minimization and maximization steps, has proven to be among the most successful methods to train networks to be robust against a pre-defined family of perturbations. This paper provides a partial answer to the success of adversarial training, by showing that it converges to a network where the surrogate loss with respect to the the attack algorithm is within $ε$ of the optimal robust loss. Then we show that the optimal robust loss is also close to zero, hence adversarial training finds a robust classifier. The analysis technique leverages recent work on the analysis of neural networks via Neural Tangent Kernel (NTK), combined with motivation from online-learning when the maximization is solved by a heuristic, and the expressiveness of the NTK kernel in the $\ell_\infty$-norm. In addition, we also prove that robust interpolation requires more model capacity, supporting the evidence that adversarial training requires wider networks.
Explicit Disentanglement of Appearance and Perspective in Generative Models
Venue: Conference NeurIPS 2019
Year: 2019

Disentangled representation learning finds compact, independent and easy-to-interpret factors of the data. Learning such has been shown to require an inductive bias, which we explicitly encode in a generative model of images. Specifically, we propose a model with two latent spaces: one that represents spatial transformations of the input data, and another that represents the transformed data. We find that the latter naturally captures the intrinsic appearance of the data. To realize the generative model, we propose a Variationally Inferred Transformational Autoencoder (VITAE) that incorporates a spatial transformer into a variational autoencoder. We show how to perform inference in the model efficiently by carefully designing the encoders and restricting the transformation class to be diffeomorphic. Empirically, our model separates the visual style from digit type on MNIST, separates shape and pose in images of human bodies and facial features from facial shape on CelebA.
Fast and Furious Learning in Zero-Sum Games: Vanishing Regret with Non-Vanishing Step Sizes
Venue: Conference NeurIPS 2019
Year: 2019

We show for the first time, to our knowledge, that it is possible to reconcile in online learning in zero-sum games two seemingly contradictory objectives: vanishing time-average regret and non-vanishing step sizes. This phenomenon, that we coin ``fast and furious" learning in games, sets a new benchmark about what is possible both in max-min optimization as well as in multi-agent systems. Our analysis does not depend on introducing a carefully tailored dynamic. Instead we focus on the most well studied online dynamic, gradient descent. Similarly, we focus on the simplest textbook class of games, two-agent two-strategy zero-sum games, such as Matching Pennies. Even for this simplest of benchmarks the best known bound for total regret, prior to our work, was the trivial one of $O(T)$, which is immediately applicable even to a non-learning agent. Based on a tight understanding of the geometry of the non-equilibrating trajectories in the dual space we prove a regret bound of $Θ(\sqrt{T})$ matching the well known optimal bound for adaptive step sizes in the online setting. This guarantee holds for all fixed step-sizes without having to know the time horizon in advance and adapt the fixed step-size accordingly. As a corollary, we establish that even with fixed learning rates the time-average of mixed strategies, utilities converge to their exact Nash equilibrium values.