NeurIPS 2021 Papers

We study reinforcement learning (RL) with linear function approximation under the adaptivity constraint. We consider two popular limited adaptivity models: the batch learning model and the rare policy switch model, and propose two efficient online RL algorithms for episodic linear Markov decision processes, where the transition probability and the reward function can be represented as a linear function of some known feature mapping. In specific, for the batch learning model, our proposed LSVI-UCB-Batch algorithm achieves an $\tilde O(\sqrt{d^3H^3T} + dHT/B)$ regret, where $d$ is the dimension of the feature mapping, $H$ is the episode length, $T$ is the number of interactions and $B$ is the number of batches. Our result suggests that it suffices to use only $\sqrt{T/dH}$ batches to obtain $\tilde O(\sqrt{d^3H^3T})$ regret. For the rare policy switch model, our proposed LSVI-UCB-RareSwitch algorithm enjoys an $\tilde O(\sqrt{d^3H^3T[1+T/(dH)]^{dH/B}})$ regret, which implies that $dH\log T$ policy switches suffice to obtain the $\tilde O(\sqrt{d^3H^3T})$ regret. Our algorithms achieve the same regret as the LSVI-UCB algorithm \citep{jin2020provably}, yet with a substantially smaller amount of adaptivity. We also establish a lower bound for the batch learning model, which suggests that the dependency on $B$ in our regret bound is tight.

Language models can generate harmful and biased outputs and exhibit undesirable behavior according to a given cultural context. We propose a Process for Adapting Language Models to Society (PALMS) with Values-Targeted Datasets, an iterative process to significantly change model behavior by crafting and fine-tuning on a dataset that reflects a predetermined set of target values. We evaluate our process using three metrics: quantitative metrics with human evaluations that score output adherence to a target value, toxicity scoring on outputs; and qualitative metrics analyzing the most common word associated with a given social category. Through each iteration, we add additional training dataset examples based on observed shortcomings from evaluations. PALMS performs significantly better on all metrics compared to baseline and control models for a broad range of GPT-3 language model sizes without compromising capability integrity. We find that the effectiveness of PALMS increases with model size. We show that significantly adjusting language model behavior is feasible with a small, hand-curated dataset.

The advancement of generative radiance fields has pushed the boundary of 3D-aware image synthesis. Motivated by the observation that a 3D object should look realistic from multiple viewpoints, these methods introduce a multi-view constraint as regularization to learn valid 3D radiance fields from 2D images. Despite the progress, they often fall short of capturing accurate 3D shapes due to the shape-color ambiguity, limiting their applicability in downstream tasks. In this work, we address this ambiguity by proposing a novel shading-guided generative implicit model that is able to learn a starkly improved shape representation. Our key insight is that an accurate 3D shape should also yield a realistic rendering under different lighting conditions. This multi-lighting constraint is realized by modeling illumination explicitly and performing shading with various lighting conditions. Gradients are derived by feeding the synthesized images to a discriminator. To compensate for the additional computational burden of calculating surface normals, we further devise an efficient volume rendering strategy via surface tracking, reducing the training and inference time by 24% and 48%, respectively. Our experiments on multiple datasets show that the proposed approach achieves photorealistic 3D-aware image synthesis while capturing accurate underlying 3D shapes. We demonstrate improved performance of our approach on 3D shape reconstruction against existing methods, and show its applicability on image relighting. Our code is available at https://github.com/XingangPan/ShadeGAN.

Bayesian deep learning seeks to equip deep neural networks with the ability to precisely quantify their predictive uncertainty, and has promised to make deep learning more reliable for safety-critical real-world applications. Yet, existing Bayesian deep learning methods fall short of this promise; new methods continue to be evaluated on unrealistic test beds that do not reflect the complexities of downstream real-world tasks that would benefit most from reliable uncertainty quantification. We propose the RETINA Benchmark, a set of real-world tasks that accurately reflect such complexities and are designed to assess the reliability of predictive models in safety-critical scenarios. Specifically, we curate two publicly available datasets of high-resolution human retina images exhibiting varying degrees of diabetic retinopathy, a medical condition that can lead to blindness, and use them to design a suite of automated diagnosis tasks that require reliable predictive uncertainty quantification. We use these tasks to benchmark well-established and state-of-the-art Bayesian deep learning methods on task-specific evaluation metrics. We provide an easy-to-use codebase for fast and easy benchmarking following reproducibility and software design principles. We provide implementations of all methods included in the benchmark as well as results computed over 100 TPU days, 20 GPU days, 400 hyperparameter configurations, and evaluation on at least 6 random seeds each.

Neural Transducer (e.g., RNN-T) has been widely used in automatic speech recognition (ASR) due to its capabilities of efficiently modeling monotonic alignments between input and output sequences and naturally supporting streaming inputs. Considering that monotonic alignments are also critical to text to speech (TTS) synthesis and streaming TTS is also an important application scenario, in this work, we explore the possibility of applying Transducer to TTS and more. However, it is challenging because it is difficult to trade off the emission (continuous mel-spectrogram prediction) probability and transition (ASR Transducer predicts blank token to indicate transition to next input) probability when calculating the output probability lattice in Transducer, and it is not easy to learn the alignments between text and speech through the output probability lattice. We propose SpeechTransducer (Speech-T for short), a Transformer based Transducer model that 1) uses a new forward algorithm to separate the transition prediction from the continuous mel-spectrogram prediction when calculating the output probability lattice, and uses a diagonal constraint in the probability lattice to help the alignment learning; 2) supports both full-sentence or streaming TTS by adjusting the look-ahead context; and 3) further supports both TTS and ASR together for the first time, which enjoys several advantages including fewer parameters as well as streaming synthesis and recognition in a single model. Experiments on LJSpeech datasets demonstrate that Speech-T 1) is more robust than the attention based autoregressive TTS model due to its inherent monotonic alignments between text and speech; 2) naturally supports streaming TTS with good voice quality; and 3) enjoys the benefit of joint modeling TTS and ASR in a single network.

Multi-epoch, small-batch, Stochastic Gradient Descent (SGD) has been the method of choice for learning with large over-parameterized models. A popular theory for explaining why SGD works well in practice is that the algorithm has an implicit regularization that biases its output towards a good solution. Perhaps the theoretically most well understood learning setting for SGD is that of Stochastic Convex Optimization (SCO), where it is well known that SGD learns at a rate of $O(1/\sqrt{n})$, where $n$ is the number of samples. In this paper, we consider the problem of SCO and explore the role of implicit regularization, batch size and multiple epochs for SGD. Our main contributions are threefold: * We show that for any regularizer, there is an SCO problem for which Regularized Empirical Risk Minimzation fails to learn. This automatically rules out any implicit regularization based explanation for the success of SGD. * We provide a separation between SGD and learning via Gradient Descent on empirical loss (GD) in terms of sample complexity. We show that there is an SCO problem such that GD with any step size and number of iterations can only learn at a suboptimal rate: at least $\widetilde{\Omega}(1/n^{5/12})$. * We present a multi-epoch variant of SGD commonly used in practice. We prove that this algorithm is at least as good as single pass SGD in the worst case. However, for certain SCO problems, taking multiple passes over the dataset can significantly outperform single pass SGD. We extend our results to the general learning setting by showing a problem which is learnable for any data distribution, and for this problem, SGD is strictly better than RERM for any regularization function. We conclude by discussing the implications of our results for deep learning, and show a separation between SGD and ERM for two layer diagonal neural networks.

Biological neural networks define the brain function and intelligence of humans and other mammals, and form ultra-large, spatial, structured graphs. Their neuronal organization is closely interconnected with the spatial organization of the brain's microvasculature, which supplies oxygen to the neurons and builds a complementary spatial graph. This vasculature (or the vessel structure) plays an important role in neuroscience; for example, the organization of (and changes to) vessel structure can represent early signs of various pathologies, e.g. Alzheimer's disease or stroke. Recently, advances in tissue clearing have enabled whole brain imaging and segmentation of the entirety of the mouse brain's vasculature. Building on these advances in imaging, we are presenting an extendable dataset of whole-brain vessel graphs based on specific imaging protocols. Specifically, we extract vascular graphs using a refined graph extraction scheme leveraging the volume rendering engine Voreen and provide them in an accessible and adaptable form through the OGB and PyTorch Geometric dataloaders. Moreover, we benchmark numerous state-of-the-art graph learning algorithms on the biologically relevant tasks of vessel prediction and vessel classification using the introduced vessel graph dataset. Our work paves a path towards advancing graph learning research into the field of neuroscience. Complementarily, the presented dataset raises challenging graph learning research questions for the machine learning community, in terms of incorporating biological priors into learning algorithms, or in scaling these algorithms to handle sparse,spatial graphs with millions of nodes and edges.

We propose a self-supervised capsule architecture for 3D point clouds. We compute capsule decompositions of objects through permutation-equivariant attention, and self-supervise the process by training with pairs of randomly rotated objects. Our key idea is to aggregate the attention masks into semantic keypoints, and use these to supervise a decomposition that satisfies the capsule invariance/equivariance properties. This not only enables the training of a semantically consistent decomposition, but also allows us to learn a canonicalization operation that enables object-centric reasoning. To train our neural network we require neither classification labels nor manually-aligned training datasets. Yet, by learning an object-centric representation in a self-supervised manner, our method outperforms the state-of-the-art on 3D point cloud reconstruction, canonicalization, and unsupervised classification.

The invariance principle from causality is at the heart of notable approaches such as invariant risk minimization (IRM) that seek to address out-of-distribution (OOD) generalization failures. Despite the promising theory, invariance principle-based approaches fail in common classification tasks, where invariant (causal) features capture all the information about the label. Are these failures due to the methods failing to capture the invariance? Or is the invariance principle itself insufficient? To answer these questions, we revisit the fundamental assumptions in linear regression tasks, where invariance-based approaches were shown to provably generalize OOD. In contrast to the linear regression tasks, we show that for linear classification tasks we need much stronger restrictions on the distribution shifts, or otherwise OOD generalization is impossible. Furthermore, even with appropriate restrictions on distribution shifts in place, we show that the invariance principle alone is insufficient. We prove that a form of the information bottleneck constraint along with invariance helps address the key failures when invariant features capture all the information about the label and also retains the existing success when they do not. We propose an approach that incorporates both of these principles and demonstrate its effectiveness in several experiments.

This paper introduces a class of mixed-integer formulations for trained ReLU neural networks. The approach balances model size and tightness by partitioning node inputs into a number of groups and forming the convex hull over the partitions via disjunctive programming. At one extreme, one partition per input recovers the convex hull of a node, i.e., the tightest possible formulation for each node. For fewer partitions, we develop smaller relaxations that approximate the convex hull, and show that they outperform existing formulations. Specifically, we propose strategies for partitioning variables based on theoretical motivations and validate these strategies using extensive computational experiments. Furthermore, the proposed scheme complements known algorithmic approaches, e.g., optimization-based bound tightening captures dependencies within a partition.

We present an end-to-end, model-based deep reinforcement learning agent which dynamically attends to relevant parts of its state during planning. The agent uses a bottleneck mechanism over a set-based representation to force the number of entities to which the agent attends at each planning step to be small. In experiments, we investigate the bottleneck mechanism with several sets of customized environments featuring different challenges. We consistently observe that the design allows the planning agents to generalize their learned task-solving abilities in compatible unseen environments by attending to the relevant objects, leading to better out-of-distribution generalization performance.

Many real-world problems that require making optimal sequences of decisions under uncertainty involve costs when the agent wishes to obtain information about its environment. We design and analyze algorithms for reinforcement learning (RL) in Action-Contingent Noiselessly Observable MDPs (ACNO-MDPs), a special class of POMDPs in which the agent can choose to either (1) fully observe the state at a cost and then act; or (2) act without any immediate observation information, relying on past observations to infer the underlying state. ACNO-MDPs arise frequently in important real-world application domains like healthcare, in which clinicians must balance the value of information gleaned from medical tests (e.g., blood-based biomarkers) with the costs of gathering that information (e.g., the costs of labor and materials required to administer such tests). We develop a PAC RL algorithm for tabular ACNO-MDPs that provides substantially tighter bounds, compared to generic POMDP-RL algorithms, on the total number of episodes exhibiting worse than near-optimal performance. For continuous-state ACNO-MDPs, we propose a novel method of incorporating observation information that, when coupled with modern RL algorithms, yields significantly faster learning compared to other POMDP-RL algorithms in several simulated environments.

Reinforcement learning (RL) aims to find an optimal policy by interaction with an environment. Consequently, learning complex behavior requires a vast number of samples, which can be prohibitive in practice. Nevertheless, instead of systematically reasoning and actively choosing informative samples, policy gradients for local search are often obtained from random perturbations. These random samples yield high variance estimates and hence are sub-optimal in terms of sample complexity. Actively selecting informative samples is at the core of Bayesian optimization, which constructs a probabilistic surrogate of the objective from past samples to reason about informative subsequent ones. In this paper, we propose to join both worlds. We develop an algorithm utilizing a probabilistic model of the objective function and its gradient. Based on the model, the algorithm decides where to query a noisy zeroth-order oracle to improve the gradient estimates. The resulting algorithm is a novel type of policy search method, which we compare to existing black-box algorithms. The comparison reveals improved sample complexity and reduced variance in extensive empirical evaluations on synthetic objectives. Further, we highlight the benefits of active sampling on popular RL benchmarks.

The mean field theory of multilayer neural networks centers around a particular infinite-width scaling, in which the learning dynamics is shown to be closely tracked by the mean field limit. A random fluctuation around this infinite-width limit is expected from a large-width expansion to the next order. This fluctuation has been studied only in the case of shallow networks, where previous works employ heavily technical notions or additional formulation ideas amenable only to that case. Treatment of the multilayer case has been missing, with the chief difficulty in finding a formulation that must capture the stochastic dependency across not only time but also depth. In this work, we initiate the study of the fluctuation in the case of multilayer networks, at any network depth. Leveraging on the neuronal embedding framework recently introduced by Nguyen and Pham, we systematically derive a system of dynamical equations, called the second-order mean field limit, that captures the limiting fluctuation distribution. We demonstrate through the framework the complex interaction among neurons in this second-order mean field limit, the stochasticity with cross-layer dependency and the nonlinear time evolution inherent in the limiting fluctuation. A limit theorem is proven to relate quantitatively this limit to the fluctuation realized by large-width networks. We apply the result to show a stability property of gradient descent mean field training: in the large-width regime, along the training trajectory, it progressively biases towards a solution with "minimal fluctuation" (in fact, vanishing fluctuation) in the learned output function, even after the network has been initialized at or has converged (sufficiently fast) to a global optimum. This extends a similar phenomenon previously shown only for shallow networks with a squared loss in the empirical risk minimization setting, to multilayer networks with a loss function that is not necessarily convex in a more general setting.

In traditional software programs, it is easy to trace program logic from variables back to input, apply assertion statements to block erroneous behavior, and compose programs together. Although deep learning programs have demonstrated strong performance on novel applications, they sacrifice many of the functionalities of traditional software programs. With this as motivation, we take a modest first step towards improving deep learning programs by jointly training a generative model to constrain neural network activations to "decode" back to inputs. We call this design a Decodable Neural Network, or DecNN. Doing so enables a form of compositionality in neural networks, where one can recursively compose DecNN with itself to create an ensemble-like model with uncertainty. In our experiments, we demonstrate applications of this uncertainty to out-of-distribution detection, adversarial example detection, and calibration --- while matching standard neural networks in accuracy. We further explore this compositionality by combining DecNN with pretrained models, where we show promising results that neural networks can be regularized from using protected features.

Evaluating adversarial robustness amounts to finding the minimum perturbation needed to have an input sample misclassified. The inherent complexity of the underlying optimization requires current gradient-based attacks to be carefully tuned, initialized, and possibly executed for many computationally-demanding iterations, even if specialized to a given perturbation model. In this work, we overcome these limitations by proposing a fast minimum-norm (FMN) attack that works with different $\ell_p$-norm perturbation models ($p=0, 1, 2, \infty$), is robust to hyperparameter choices, does not require adversarial starting points, and converges within few lightweight steps. It works by iteratively finding the sample misclassified with maximum confidence within an $\ell_p$-norm constraint of size $\epsilon$, while adapting $\epsilon$ to minimize the distance of the current sample to the decision boundary. Extensive experiments show that FMN significantly outperforms existing $\ell_0$, $\ell_1$, and $\ell_\infty$-norm attacks in terms of perturbation size, convergence speed and computation time, while reporting comparable performances with state-of-the-art $\ell_2$-norm attacks. Our open-source code is available at: https://github.com/pralab/Fast-Minimum-Norm-FMN-Attack.

Model-based reinforcement learning aims to improve the sample efficiency of policy learning by modeling the dynamics of the environment. Recently, the latent dynamics model is further developed to enable fast planning in a compact space. It summarizes the high-dimensional experiences of an agent, which mimics the memory function of humans. Learning policies via imagination with the latent model shows great potential for solving complex tasks. However, only considering memories from the true experiences in the process of imagination could limit its advantages. Inspired by the memory prosthesis proposed by neuroscientists, we present a novel model-based reinforcement learning framework called Imagining with Derived Memory (IDM). It enables the agent to learn policy from enriched diverse imagination with prediction-reliability weight, thus improving sample efficiency and policy robustness. Experiments on various high-dimensional visual control tasks in the DMControl benchmark demonstrate that IDM outperforms previous state-of-the-art methods in terms of policy robustness and further improves the sample efficiency of the model-based method.

An important goal of AutoML is to automate-away the design of neural networks on new tasks in under-explored domains. Motivated by this goal, we study the problem of enabling users to discover the right neural operations given data from their specific domain. We introduce a search space of operations called XD-Operations that mimic the inductive bias of standard multi-channel convolutions while being much more expressive: we prove that it includes many named operations across multiple application areas. Starting with any standard backbone such as ResNet, we show how to transform it into a search space over XD-operations and how to traverse the space using a simple weight sharing scheme. On a diverse set of tasks—solving PDEs, distance prediction for protein folding, and music modeling—our approach consistently yields models with lower error than baseline networks and often even lower error than expert-designed domain-specific approaches.

Due to the broad range of applications of reinforcement learning (RL), understanding the effects of adversarial attacks against RL model is essential for the safe applications of this model. Prior theoretical works on adversarial attacks against RL mainly focus on either reward poisoning attacks or environment poisoning attacks. In this paper, we introduce a new class of attacks named action poisoning attacks, where an adversary can change the action signal selected by the agent. Compared with existing attack models, the attacker’s ability in the proposed action poisoning attack model is more restricted, which brings some design challenges. We study the action poisoning attack in both white-box and black-box settings. We introduce an adaptive attack scheme called LCB-H, which works for most RL agents in the black-box setting. We prove that LCB-H attack can force any efficient RL agent, whose dynamic regret scales sublinearly with the total number of steps taken, to choose actions according to a policy selected by the attacker very frequently, with only sublinear cost. In addition, we apply LCB-H attack against a very popular model-free RL algorithm: UCB-H. We show that, even in black-box setting, by spending only logarithm cost, the proposed LCB-H attack scheme can force the UCB-H agent to choose actions according to the policy selected by the attacker very frequently.