OpenRaiser/Intern-Atlas huggingface dataset:
Deep Transformers with Latent Depth
Venue: Conference NeurIPS 2020
Year: 2020

The Transformer model has achieved state-of-the-art performance in many sequence modeling tasks. However, how to leverage model capacity with large or variable depths is still an open challenge. We present a probabilistic framework to automatically learn which layer(s) to use by learning the posterior distributions of layer selection. As an extension of this framework, we propose a novel method to train one shared Transformer network for multilingual machine translation with different layer selection posteriors for each language pair. The proposed method alleviates the vanishing gradient issue and enables stable training of deep Transformers (e.g. 100 layers). We evaluate on WMT English-German machine translation and masked language modeling tasks, where our method outperforms existing approaches for training deeper Transformers. Experiments on multilingual machine translation demonstrate that this approach can effectively leverage increased model capacity and bring universal improvement for both many-to-one and one-to-many translation with diverse language pairs.
Neural Mesh Flow: 3D Manifold Mesh Generation via Diffeomorphic  Flows
Venue: Conference NeurIPS 2020
Year: 2020

Meshes are important representations of physical 3D entities in the virtual world. Applications like rendering, simulations and 3D printing require meshes to be manifold so that they can interact with the world like the real objects they represent. Prior methods generate meshes with great geometric accuracy but poor manifoldness. In this work, we propose Neural Mesh Flow (NMF) to generate two-manifold meshes for genus-0 shapes. Specifically, NMF is a shape auto-encoder consisting of several Neural Ordinary Differential Equation (NODE)[1] blocks that learn accurate mesh geometry by progressively deforming a spherical mesh. Training NMF is simpler compared to state-of-the-art methods since it does not require any explicit mesh-based regularization. Our experiments demonstrate that NMF facilitates several applications such as single-view mesh reconstruction, global shape parameterization, texture mapping, shape deformation and correspondence. Importantly, we demonstrate that manifold meshes generated using NMF are better-suited for physically-based rendering and simulation. Code and data are released.
A Scalable MIP-based Method for Learning Optimal Multivariate Decision Trees
Venue: Conference NeurIPS 2020
Year: 2020

Several recent publications report advances in training optimal decision trees (ODT) using mixed-integer programs (MIP), due to algorithmic advances in integer programming and a growing interest in addressing the inherent suboptimality of heuristic approaches such as CART. In this paper, we propose a novel MIP formulation, based on a 1-norm support vector machine model, to train a multivariate ODT for classification problems. We provide cutting plane techniques that tighten the linear relaxation of the MIP formulation, in order to improve run times to reach optimality. Using 36 data-sets from the University of California Irvine Machine Learning Repository, we demonstrate that our formulation outperforms its counterparts in the literature by an average of about 10% in terms of mean out-of-sample testing accuracy across the data-sets. We provide a scalable framework to train multivariate ODT on large data-sets by introducing a novel linear programming (LP) based data selection method to choose a subset of the data for training. Our method is able to routinely handle large data-sets with more than 7,000 sample points and outperform heuristics methods and other MIP based techniques. We present results on data-sets containing up to 245,000 samples. Existing MIP-based methods do not scale well on training data-sets beyond 5,500 samples.
Efficient Exact Verification of Binarized Neural Networks
Venue: Conference NeurIPS 2020
Year: 2020

Concerned with the reliability of neural networks, researchers have developed verification techniques to prove their robustness. Most verifiers work with real-valued networks. Unfortunately, the exact (complete and sound) verifiers face scalability challenges and provide no correctness guarantees due to floating point errors. We argue that Binarized Neural Networks (BNNs) provide comparable robustness and allow exact and significantly more efficient verification. We present a new system, EEV, for efficient and exact verification of BNNs. EEV consists of two parts: (i) a novel SAT solver that speeds up BNN verification by natively handling the reified cardinality constraints arising in BNN encodings; and (ii) strategies to train solver-friendly robust BNNs by inducing balanced layer-wise sparsity and low cardinality bounds, and adaptively cancelling the gradients. We demonstrate the effectiveness of EEV by presenting the first exact verification results for L-inf-bounded adversarial robustness of nontrivial convolutional BNNs on the MNIST and CIFAR10 datasets. Compared to exact verification of real-valued networks of the same architectures on the same tasks, EEV verifies BNNs hundreds to thousands of times faster, while delivering comparable verifiable accuracy in most cases.
Bridging the Gap between Sample-based and One-shot Neural Architecture Search with BONAS
Venue: Conference NeurIPS 2020
Year: 2020

Neural Architecture Search (NAS) has shown great potentials in finding better neural network designs. Sample-based NAS is the most reliable approach which aims at exploring the search space and evaluating the most promising architectures. However, it is computationally very costly. As a remedy, the one-shot approach has emerged as a popular technique for accelerating NAS using weight-sharing. However, due to the weight-sharing of vastly different networks, the one-shot approach is less reliable than the sample-based approach. In this work, we propose BONAS (Bayesian Optimized Neural Architecture Search), a sample-based NAS framework which is accelerated using weight-sharing to evaluate multiple related architectures simultaneously. Specifically, we apply Graph Convolutional Network predictor as a surrogate model for Bayesian Optimization to select multiple related candidate models in each iteration. We then apply weight-sharing to train multiple candidate models simultaneously. This approach not only accelerates the traditional sample-based approach significantly, but also keeps its reliability. This is because weight-sharing among related architectures are more reliable than those in the one-shot approach. Extensive experiments are conducted to verify the effectiveness of our method over many competing algorithms.
On Numerosity of Deep Neural Networks
Venue: Conference NeurIPS 2020
Year: 2020

Recently, a provocative claim was published that number sense spontaneously emerges in a deep neural network trained merely for visual object recognition. This has, if true, far reaching significance to the fields of machine learning and cognitive science alike. In this paper, we prove the above claim to be unfortunately incorrect. The statistical analysis to support the claim is flawed in that the sample set used to identify number-aware neurons is too small, compared to the huge number of neurons in the object recognition network. By this flawed analysis one could mistakenly identify number-sensing neurons in any randomly initialized deep neural networks that are not trained at all. With the above critique we ask the question what if a deep convolutional neural network is carefully trained for numerosity? Our findings are mixed. Even after being trained with number-depicting images, the deep learning approach still has difficulties to acquire the abstract concept of numbers, a cognitive task that preschoolers perform with ease. But on the other hand, we do find some encouraging evidences suggesting that deep neural networks are more robust to distribution shift for small numbers than for large numbers.
Information Theoretic Counterfactual Learning from Missing-Not-At-Random Feedback
Venue: Conference NeurIPS 2020
Year: 2020

Counterfactual learning for dealing with missing-not-at-random data (MNAR) is an intriguing topic in the recommendation literature since MNAR data are ubiquitous in modern recommender systems. Missing-at-random (MAR) data, namely randomized controlled trials (RCTs), are usually required by most previous counterfactual learning methods for debiasing learning. However, the execution of RCTs is extraordinarily expensive in practice. To circumvent the use of RCTs, we build an information-theoretic counterfactual variational information bottleneck (CVIB), as an alternative for debiasing learning without RCTs. By separating the task-aware mutual information term in the original information bottleneck Lagrangian into factual and counterfactual parts, we derive a contrastive information loss and an additional output confidence penalty, which facilitates balanced learning between the factual and counterfactual domains. Empirical evaluation on real-world datasets shows that our CVIB significantly enhances both shallow and deep models, which sheds light on counterfactual learning in recommendation that goes beyond RCTs.
Language Models are Few-Shot Learners
Venue: Conference NeurIPS 2020
Year: 2020

Recent work has demonstrated substantial gains on many NLP tasks and benchmarks by pre-training on a large corpus of text followed by fine-tuning on a specific task. While typically task-agnostic in architecture, this method still requires task-specific fine-tuning datasets of thousands or tens of thousands of examples. By contrast, humans can generally perform a new language task from only a few examples or from simple instructions - something which current NLP systems still largely struggle to do. Here we show that scaling up language models greatly improves task-agnostic, few-shot performance, sometimes even reaching competitiveness with prior state-of-the-art fine-tuning approaches. Specifically, we train GPT-3, an autoregressive language model with 175 billion parameters, 10x more than any previous non-sparse language model, and test its performance in the few-shot setting. For all tasks, GPT-3 is applied without any gradient updates or fine-tuning, with tasks and few-shot demonstrations specified purely via text interaction with the model. GPT-3 achieves strong performance on many NLP datasets, including translation, question-answering, and cloze tasks, as well as several tasks that require on-the-fly reasoning or domain adaptation, such as unscrambling words, using a novel word in a sentence, or performing 3-digit arithmetic. At the same time, we also identify some datasets where GPT-3's few-shot learning still struggles, as well as some datasets where GPT-3 faces methodological issues related to training on large web corpora. Finally, we find that GPT-3 can generate samples of news articles which human evaluators have difficulty distinguishing from articles written by humans. We discuss broader societal impacts of this finding and of GPT-3 in general.
Margins are Insufficient for Explaining Gradient Boosting
Venue: Conference NeurIPS 2020
Year: 2020

Boosting is one of the most successful ideas in machine learning, achieving great practical performance with little fine-tuning. The success of boosted classifiers is most often attributed to improvements in margins. The focus on margin explanations was pioneered in the seminal work by Schapire et al. (1998) and has culminated in the $k$'th margin generalization bound by Gao and Zhou (2013), which was recently proved to be near-tight for some data distributions (Gronlund et al. 2019). In this work, we first demonstrate that the $k$'th margin bound is inadequate in explaining the performance of state-of-the-art gradient boosters. We then explain the short comings of the $k$'th margin bound and prove a stronger and more refined margin-based generalization bound for boosted classifiers that indeed succeeds in explaining the performance of modern gradient boosters. Finally, we improve upon the recent generalization lower bound by Grønlund et al. (2019).
MomentumRNN: Integrating Momentum into Recurrent Neural Networks
Venue: Conference NeurIPS 2020
Year: 2020

Designing deep neural networks is an art that often involves an expensive search over candidate architectures. To overcome this for recurrent neural nets (RNNs), we establish a connection between the hidden state dynamics in an RNN and gradient descent (GD). We then integrate momentum into this framework and propose a new family of RNNs, called {\em MomentumRNNs}. We theoretically prove and numerically demonstrate that MomentumRNNs alleviate the vanishing gradient issue in training RNNs. We study the momentum long-short term memory (MomentumLSTM) and verify its advantages in convergence speed and accuracy over its LSTM counterpart across a variety of benchmarks. We also demonstrate that MomentumRNN is applicable to many types of recurrent cells, including those in the state-of-the-art orthogonal RNNs. Finally, we show that other advanced momentum-based optimization methods, such as Adam and Nesterov accelerated gradients with a restart, can be easily incorporated into the MomentumRNN framework for designing new recurrent cells with even better performance. The code is available at https://github.com/minhtannguyen/MomentumRNN.
Marginal Utility for Planning in Continuous or Large Discrete Action Spaces
Venue: Conference NeurIPS 2020
Year: 2020

Sample-based planning is a powerful family of algorithms for generating intelligent behavior from a model of the environment. Generating good candidate actions is critical to the success of sample-based planners, particularly in continuous or large action spaces. Typically, candidate action generation exhausts the action space, uses domain knowledge, or more recently, involves learning a stochastic policy to provide such search guidance. In this paper we explore explicitly learning a candidate action generator by optimizing a novel objective, marginal utility. The marginal utility of an action generator measures the increase in value of an action over previously generated actions. We validate our approach in both curling, a challenging stochastic domain with continuous state and action spaces, and a location game with a discrete but large action space. We show that a generator trained with the marginal utility objective outperforms hand-coded schemes built on substantial domain knowledge, trained stochastic policies, and other natural objectives for generating actions for sampled-based planners.
Projected Stein Variational Gradient Descent
Venue: Conference NeurIPS 2020
Year: 2020

The curse of dimensionality is a longstanding challenge in Bayesian inference in high dimensions. In this work, we propose a projected Stein variational gradient descent (pSVGD) method to overcome this challenge by exploiting the fundamental property of intrinsic low dimensionality of the data informed subspace stemming from ill-posedness of such problems. We adaptively construct the subspace using a gradient information matrix of the log-likelihood, and apply pSVGD to the much lower-dimensional coefficients of the parameter projection. The method is demonstrated to be more accurate and efficient than SVGD. It is also shown to be more scalable with respect to the number of parameters, samples, data points, and processor cores via experiments with parameters dimensions ranging from the hundreds to the tens of thousands.
Minimax Lower Bounds for Transfer Learning with Linear and One-hidden Layer Neural Networks
Venue: Conference NeurIPS 2020
Year: 2020

Transfer learning has emerged as a powerful technique for improving the performance of machine learning models on new domains where labeled training data may be scarce. In this approach a model trained for a source task, where plenty of labeled training data is available, is used as a starting point for training a model on a related target task with only few labeled training data. Despite recent empirical success of transfer learning approaches, the benefits and fundamental limits of transfer learning are poorly understood. In this paper we develop a statistical minimax framework to characterize the fundamental limits of transfer learning in the context of regression with linear and one-hidden layer neural network models. Specifically, we derive a lower-bound for the target generalization error achievable by any algorithm as a function of the number of labeled source and target data as well as appropriate notions of similarity between the source and target tasks. Our lower bound provides new insights into the benefits and limitations of transfer learning. We further corroborate our theoretical finding with various experiments.
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks
Venue: Conference NeurIPS 2020
Year: 2020

We introduce the SE(3)-Transformer, a variant of the self-attention module for 3D point clouds and graphs, which is equivariant under continuous 3D roto-translations. Equivariance is important to ensure stable and predictable performance in the presence of nuisance transformations of the data input. A positive corollary of equivariance is increased weight-tying within the model. The SE(3)-Transformer leverages the benefits of self-attention to operate on large point clouds and graphs with varying number of points, while guaranteeing SE(3)-equivariance for robustness. We evaluate our model on a toy N-body particle simulation dataset, showcasing the robustness of the predictions under rotations of the input. We further achieve competitive performance on two real-world datasets, ScanObjectNN and QM9. In all cases, our model outperforms a strong, non-equivariant attention baseline and an equivariant model without attention.
On the equivalence of molecular graph convolution and molecular wave function with poor basis set
Venue: Conference NeurIPS 2020
Year: 2020

In this study, we demonstrate that the linear combination of atomic orbitals (LCAO), an approximation of quantum physics introduced by Pauling and Lennard-Jones in the 1920s, corresponds to graph convolutional networks (GCNs) for molecules. However, GCNs involve unnecessary nonlinearity and deep architecture. We also verify that molecular GCNs are based on a poor basis function set compared with the standard one used in theoretical calculations or quantum chemical simulations. From these observations, we describe the quantum deep field (QDF), a machine learning (ML) model based on an underlying quantum physics, in particular the density functional theory (DFT). We believe that the QDF model can be easily understood because it can be regarded as a single linear layer GCN. Moreover, it uses two vanilla feedforward neural networks to learn an energy functional and a Hohenberg--Kohn map that have nonlinearities inherent in quantum physics and the DFT. For molecular energy prediction tasks, we demonstrated the viability of an ``extrapolation,'' in which we trained a QDF model with small molecules, tested it with large molecules, and achieved high extrapolation performance. This will lead to reliable and practical applications for discovering effective materials. The implementation is available at https://github.com/masashitsubaki/QuantumDeepField_molecule.
Learning Affordance Landscapes for Interaction Exploration in 3D Environments
Venue: Conference NeurIPS 2020
Year: 2020

Embodied agents operating in human spaces must be able to master how their environment works: what objects can the agent use, and how can it use them? We introduce a reinforcement learning approach for exploration for interaction, whereby an embodied agent autonomously discovers the affordance landscape of a new unmapped 3D environment (such as an unfamiliar kitchen). Given an egocentric RGB-D camera and a high-level action space, the agent is rewarded for maximizing successful interactions while simultaneously training an image-based affordance segmentation model. The former yields a policy for acting efficiently in new environments to prepare for downstream interaction tasks, while the latter yields a convolutional neural network that maps image regions to the likelihood they permit each action, densifying the rewards for exploration. We demonstrate our idea with AI2-iTHOR. The results show agents can learn how to use new home environments intelligently and that it prepares them to rapidly address various downstream tasks like "find a knife and put it in the drawer." Project page: http://vision.cs.utexas.edu/projects/interaction-exploration/
Just Pick a Sign: Optimizing Deep Multitask Models with Gradient Sign Dropout
Venue: Conference NeurIPS 2020
Year: 2020

The vast majority of deep models use multiple gradient signals, typically corresponding to a sum of multiple loss terms, to update a shared set of trainable weights. However, these multiple updates can impede optimal training by pulling the model in conflicting directions. We present Gradient Sign Dropout (GradDrop), a probabilistic masking procedure which samples gradients at an activation layer based on their level of consistency. GradDrop is implemented as a simple deep layer that can be used in any deep net and synergizes with other gradient balancing approaches. We show that GradDrop outperforms the state-of-the-art multiloss methods within traditional multitask and transfer learning settings, and we discuss how GradDrop reveals links between optimal multiloss training and gradient stochasticity.
Optimizing Neural Networks via Koopman Operator Theory
Venue: Conference NeurIPS 2020
Year: 2020

Koopman operator theory, a powerful framework for discovering the underlying dynamics of nonlinear dynamical systems, was recently shown to be intimately connected with neural network training. In this work, we take the first steps in making use of this connection. As Koopman operator theory is a linear theory, a successful implementation of it in evolving network weights and biases offers the promise of accelerated training, especially in the context of deep networks, where optimization is inherently a non-convex problem. We show that Koopman operator theoretic methods allow for accurate predictions of weights and biases of feedforward, fully connected deep networks over a non-trivial range of training time. During this window, we find that our approach is >10x faster than various gradient descent based methods (e.g. Adam, Adadelta, Adagrad), in line with our complexity analysis. We end by highlighting open questions in this exciting intersection between dynamical systems and neural network theory. We highlight additional methods by which our results could be expanded to broader classes of networks and larger training intervals, which shall be the focus of future work.
Biologically Inspired Mechanisms for Adversarial Robustness
Venue: Conference NeurIPS 2020
Year: 2020

A convolutional neural network strongly robust to adversarial perturbations at reasonable computational and performance cost has not yet been demonstrated. The primate visual ventral stream seems to be robust to small perturbations in visual stimuli but the underlying mechanisms that give rise to this robust perception are not understood. In this work, we investigate the role of two biologically plausible mechanisms in adversarial robustness. We demonstrate that the non-uniform sampling performed by the primate retina and the presence of multiple receptive fields with a range of receptive field sizes at each eccentricity improve the robustness of neural networks to small adversarial perturbations. We verify that these two mechanisms do not suffer from gradient obfuscation and study their contribution to adversarial robustness through ablation studies.