OpenRaiser/Intern-Atlas huggingface dataset:
Reliable Post hoc Explanations: Modeling Uncertainty in Explainability
Venue: Conference NeurIPS 2021
Year: 2021

As black box explanations are increasingly being employed to establish model credibility in high-stakes settings, it is important to ensure that these explanations are accurate and reliable. However, prior work demonstrates that explanations generated by state-of-the-art techniques are inconsistent, unstable, and provide very little insight into their correctness and reliability. In addition, these methods are also computationally inefficient, and require significant hyper-parameter tuning. In this paper, we address the aforementioned challenges by developing a novel Bayesian framework for generating local explanations along with their associated uncertainty. We instantiate this framework to obtain Bayesian versions of LIME and KernelSHAP which output credible intervals for the feature importances, capturing the associated uncertainty. The resulting explanations not only enable us to make concrete inferences about their quality (e.g., there is a 95% chance that the feature importance lies within the given range), but are also highly consistent and stable. We carry out a detailed theoretical analysis that leverages the aforementioned uncertainty to estimate how many perturbations to sample, and how to sample for faster convergence. This work makes the first attempt at addressing several critical issues with popular explanation methods in one shot, thereby generating consistent, stable, and reliable explanations with guarantees in a computationally efficient manner. Experimental evaluation with multiple real world datasets and user studies demonstrate that the efficacy of the proposed framework.
Learning Graph Models for Retrosynthesis Prediction
Venue: Conference NeurIPS 2021
Year: 2021

Retrosynthesis prediction is a fundamental problem in organic synthesis, where the task is to identify precursor molecules that can be used to synthesize a target molecule. A key consideration in building neural models for this task is aligning model design with strategies adopted by chemists. Building on this viewpoint, this paper introduces a graph-based approach that capitalizes on the idea that the graph topology of precursor molecules is largely unaltered during a chemical reaction. The model first predicts the set of graph edits transforming the target into incomplete molecules called synthons. Next, the model learns to expand synthons into complete molecules by attaching relevant leaving groups. This decomposition simplifies the architecture, making its predictions more interpretable, and also amenable to manual correction. Our model achieves a top-1 accuracy of $53.7\%$, outperforming previous template-free and semi-template-based methods.
Differentiable Equilibrium Computation with Decision Diagrams for Stackelberg Models of Combinatorial Congestion Games
Venue: Conference NeurIPS 2021
Year: 2021

We address Stackelberg models of combinatorial congestion games (CCGs); we aim to optimize the parameters of CCGs so that the selfish behavior of non-atomic players attains desirable equilibria. This model is essential for designing such social infrastructures as traffic and communication networks. Nevertheless, computational approaches to the model have not been thoroughly studied due to two difficulties: (I) bilevel-programming structures and (II) the combinatorial nature of CCGs. We tackle them by carefully combining (I) the idea of \textit{differentiable} optimization and (II) data structures called \textit{zero-suppressed binary decision diagrams} (ZDDs), which can compactly represent sets of combinatorial strategies. Our algorithm numerically approximates the equilibria of CCGs, which we can differentiate with respect to parameters of CCGs by automatic differentiation. With the resulting derivatives, we can apply gradient-based methods to Stackelberg models of CCGs. Our method is tailored to induce Nesterov's acceleration and can fully utilize the empirical compactness of ZDDs. These technical advantages enable us to deal with CCGs with a vast number of combinatorial strategies. Experiments on real-world network design instances demonstrate the practicality of our method.
Inverse Optimal Control Adapted to the Noise Characteristics of the Human Sensorimotor System
Venue: Conference NeurIPS 2021
Year: 2021

Computational level explanations based on optimal feedback control with signal-dependent noise have been able to account for a vast array of phenomena in human sensorimotor behavior. However, commonly a cost function needs to be assumed for a task and the optimality of human behavior is evaluated by comparing observed and predicted trajectories. Here, we introduce inverse optimal control with signal-dependent noise, which allows inferring the cost function from observed behavior. To do so, we formalize the problem as a partially observable Markov decision process and distinguish between the agent's and the experimenter's inference problems. Specifically, we derive a probabilistic formulation of the evolution of states and belief states and an approximation to the propagation equation in the linear-quadratic Gaussian problem with signal-dependent noise. We extend the model to the case of partial observability of state variables from the point of view of the experimenter. We show the feasibility of the approach through validation on synthetic data and application to experimental data. Our approach enables recovering the costs and benefits implicit in human sequential sensorimotor behavior, thereby reconciling normative and descriptive approaches in a computational framework.
Compositional Transformers for Scene Generation
Venue: Conference NeurIPS 2021
Year: 2021

We introduce the GANformer2 model, an iterative object-oriented transformer, explored for the task of generative modeling. The network incorporates strong and explicit structural priors, to reflect the compositional nature of visual scenes, and synthesizes images through a sequential process. It operates in two stages: a fast and lightweight planning phase, where we draft a high-level scene layout, followed by an attention-based execution phase, where the layout is being refined, evolving into a rich and detailed picture. Our model moves away from conventional black-box GAN architectures that feature a flat and monolithic latent space towards a transparent design that encourages efficiency, controllability and interpretability. We demonstrate GANformer2's strengths and qualities through a careful evaluation over a range of datasets, from multi-object CLEVR scenes to the challenging COCO images, showing it successfully achieves state-of-the-art performance in terms of visual quality, diversity and consistency. Further experiments demonstrate the model's disentanglement and provide a deeper insight into its generative process, as it proceeds step-by-step from a rough initial sketch, to a detailed layout that accounts for objects' depths and dependencies, and up to the final high-resolution depiction of vibrant and intricate real-world scenes. See https://github.com/dorarad/gansformer for model implementation.
Combating Noise: Semi-supervised Learning by Region Uncertainty Quantification
Venue: Conference NeurIPS 2021
Year: 2021

Semi-supervised learning aims to leverage a large amount of unlabeled data for performance boosting. Existing works primarily focus on image classification. In this paper, we delve into semi-supervised learning for object detection, where labeled data are more labor-intensive to collect. Current methods are easily distracted by noisy regions generated by pseudo labels. To combat the noisy labeling, we propose noise-resistant semi-supervised learning by quantifying the region uncertainty. We first investigate the adverse effects brought by different forms of noise associated with pseudo labels. Then we propose to quantify the uncertainty of regions by identifying the noise-resistant properties of regions over different strengths. By importing the region uncertainty quantification and promoting multipeak probability distribution output, we introduce uncertainty into training and further achieve noise-resistant learning. Experiments on both PASCAL VOC and MS COCO demonstrate the extraordinary performance of our method.
Permutation-Invariant Variational Autoencoder for Graph-Level Representation Learning
Venue: Conference NeurIPS 2021
Year: 2021

Recently, there has been great success in applying deep neural networks on graph structured data. Most work, however, focuses on either node- or graph-level supervised learning, such as node, link or graph classification or node-level unsupervised learning (e.g. node clustering). Despite its wide range of possible applications, graph-level unsupervised learning has not received much attention yet. This might be mainly attributed to the high representation complexity of graphs, which can be represented by n! equivalent adjacency matrices, where n is the number of nodes. In this work we address this issue by proposing a permutation-invariant variational autoencoder for graph structured data. Our proposed model indirectly learns to match the node ordering of input and output graph, without imposing a particular node ordering or performing expensive graph matching. We demonstrate the effectiveness of our proposed model on various graph reconstruction and generation tasks and evaluate the expressive power of extracted representations for downstream graph-level classification and regression.
Causal Abstractions of Neural Networks
Venue: Conference NeurIPS 2021
Year: 2021

Structural analysis methods (e.g., probing and feature attribution) are increasingly important tools for neural network analysis. We propose a new structural analysis method grounded in a formal theory of causal abstraction that provides rich characterizations of model-internal representations and their roles in input/output behavior. In this method, neural representations are aligned with variables in interpretable causal models, and then interchange interventions are used to experimentally verify that the neural representations have the causal properties of their aligned variables. We apply this method in a case study to analyze neural models trained on Multiply Quantified Natural Language Inference (MQNLI) corpus, a highly complex NLI dataset that was constructed with a tree-structured natural logic causal model. We discover that a BERT-based model with state-of-the-art performance successfully realizes parts of the natural logic model's causal structure, whereas a simpler baseline model fails to show any such structure, demonstrating that BERT representations encode the compositional structure of MQNLI.
Conic Blackwell Algorithm: Parameter-Free Convex-Concave Saddle-Point Solving
Venue: Conference NeurIPS 2021
Year: 2021

We develop new parameter-free and scale-free algorithms for solving convex-concave saddle-point problems. Our results are based on a new simple regret minimizer, the Conic Blackwell Algorithm$^+$ (CBA$^+$), which attains $O(1/\sqrt{T})$ average regret. Intuitively, our approach generalizes to other decision sets of interest ideas from the Counterfactual Regret minimization (CFR$^+$) algorithm, which has very strong practical performance for solving sequential games on simplexes. We show how to implement CBA$^+$ for the simplex, $\ell_{p}$ norm balls, and ellipsoidal confidence regions in the simplex, and we present numerical experiments for solving matrix games and distributionally robust optimization problems. Our empirical results show that CBA$^+$ is a simple algorithm that outperforms state-of-the-art methods on synthetic data and real data instances, without the need for any choice of step sizes or other algorithmic parameters.
3DP3: 3D Scene Perception via Probabilistic Programming
Venue: Conference NeurIPS 2021
Year: 2021

We present 3DP3, a framework for inverse graphics that uses inference in a structured generative model of objects, scenes, and images. 3DP3 uses (i) voxel models to represent the 3D shape of objects, (ii) hierarchical scene graphs to decompose scenes into objects and the contacts between them, and (iii) depth image likelihoods based on real-time graphics. Given an observed RGB-D image, 3DP3's inference algorithm infers the underlying latent 3D scene, including the object poses and a parsimonious joint parametrization of these poses, using fast bottom-up pose proposals, novel involutive MCMC updates of the scene graph structure, and, optionally, neural object detectors and pose estimators. We show that 3DP3 enables scene understanding that is aware of 3D shape, occlusion, and contact structure. Our results demonstrate that 3DP3 is more accurate at 6DoF object pose estimation from real images than deep learning baselines and shows better generalization to challenging scenes with novel viewpoints, contact, and partial observability.
Why Spectral Normalization Stabilizes GANs: Analysis and Improvements
Venue: Conference NeurIPS 2021
Year: 2021

Spectral normalization (SN) is a widely-used technique for improving the stability and sample quality of Generative Adversarial Networks (GANs). However, there is currently limited understanding of why SN is effective. In this work, we show that SN controls two important failure modes of GAN training: exploding and vanishing gradients. Our proofs illustrate a (perhaps unintentional) connection with the successful LeCun initialization. This connection helps to explain why the most popular implementation of SN for GANs requires no hyper-parameter tuning, whereas stricter implementations of SN have poor empirical performance out-of-the-box. Unlike LeCun initialization which only controls gradient vanishing at the beginning of training, SN preserves this property throughout training. Building on this theoretical understanding, we propose a new spectral normalization technique: Bidirectional Scaled Spectral Normalization (BSSN), which incorporates insights from later improvements to LeCun initialization: Xavier initialization and Kaiming initialization. Theoretically, we show that BSSN gives better gradient control than SN. Empirically, we demonstrate that it outperforms SN in sample quality and training stability on several benchmark datasets.
Mean-based Best Arm Identification in Stochastic Bandits under Reward Contamination
Venue: Conference NeurIPS 2021
Year: 2021

This paper investigates the problem of best arm identification in $\textit{contaminated}$ stochastic multi-arm bandits. In this setting, the rewards obtained from any arm are replaced by samples from an adversarial model with probability $\varepsilon$. A fixed confidence (infinite-horizon) setting is considered, where the goal of the learner is to identify the arm with the largest mean. Owing to the adversarial contamination of the rewards, each arm's mean is only partially identifiable. This paper proposes two algorithms, a gap-based algorithm and one based on the successive elimination, for best arm identification in sub-Gaussian bandits. These algorithms involve mean estimates that achieve the optimal error guarantee on the deviation of the true mean from the estimate asymptotically. Furthermore, these algorithms asymptotically achieve the optimal sample complexity. Specifically, for the gap-based algorithm, the sample complexity is asymptotically optimal up to constant factors, while for the successive elimination-based algorithm, it is optimal up to logarithmic factors. Finally, numerical experiments are provided to illustrate the gains of the algorithms compared to the existing baselines.
MADE: Exploration via Maximizing Deviation from Explored Regions
Venue: Conference NeurIPS 2021
Year: 2021

In online reinforcement learning (RL), efficient exploration remains particularly challenging in high-dimensional environments with sparse rewards. In low-dimensional environments, where tabular parameterization is possible, count-based upper confidence bound (UCB) exploration methods achieve minimax near-optimal rates. However, it remains unclear how to efficiently implement UCB in realistic RL tasks that involve non-linear function approximation. To address this, we propose a new exploration approach via \textit{maximizing} the deviation of the occupancy of the next policy from the explored regions. We add this term as an adaptive regularizer to the standard RL objective to balance exploration vs. exploitation. We pair the new objective with a provably convergent algorithm, giving rise to a new intrinsic reward that adjusts existing bonuses. The proposed intrinsic reward is easy to implement and combine with other existing RL algorithms to conduct exploration. As a proof of concept, we evaluate the new intrinsic reward on tabular examples across a variety of model-based and model-free algorithms, showing improvements over count-only exploration strategies. When tested on navigation and locomotion tasks from MiniGrid and DeepMind Control Suite benchmarks, our approach significantly improves sample efficiency over state-of-the-art methods. Our code is available at https://github.com/tianjunz/MADE.
Variational Automatic Curriculum Learning for Sparse-Reward Cooperative Multi-Agent Problems
Venue: Conference NeurIPS 2021
Year: 2021

We introduce a curriculum learning algorithm, Variational Automatic Curriculum Learning (VACL), for solving challenging goal-conditioned cooperative multi-agent reinforcement learning problems. We motivate our paradigm through a variational perspective, where the learning objective can be decomposed into two terms: task learning on the current task distribution, and curriculum update to a new task distribution. Local optimization over the second term suggests that the curriculum should gradually expand the training tasks from easy to hard. Our VACL algorithm implements this variational paradigm with two practical components, task expansion and entity progression, which produces training curricula over both the task configurations as well as the number of entities in the task. Experiment results show that VACL solves a collection of sparse-reward problems with a large number of agents. Particularly, using a single desktop machine, VACL achieves 98% coverage rate with 100 agents in the simple-spread benchmark and reproduces the ramp-use behavior originally shown in OpenAI's hide-and-seek project. Our project website is at https://sites.google.com/view/vacl-neurips-2021.
Align before Fuse: Vision and Language Representation Learning with Momentum Distillation
Venue: Conference NeurIPS 2021
Year: 2021

Large-scale vision and language representation learning has shown promising improvements on various vision-language tasks. Most existing methods employ a transformer-based multimodal encoder to jointly model visual tokens (region-based image features) and word tokens. Because the visual tokens and word tokens are unaligned, it is challenging for the multimodal encoder to learn image-text interactions. In this paper, we introduce a contrastive loss to ALign the image and text representations BEfore Fusing (ALBEF) them through cross-modal attention, which enables more grounded vision and language representation learning. Unlike most existing methods, our method does not require bounding box annotations nor high-resolution images. In order to improve learning from noisy web data, we propose momentum distillation, a self-training method which learns from pseudo-targets produced by a momentum model. We provide a theoretical analysis of ALBEF from a mutual information maximization perspective, showing that different training tasks can be interpreted as different ways to generate views for an image-text pair. ALBEF achieves state-of-the-art performance on multiple downstream vision-language tasks. On image-text retrieval, ALBEF outperforms methods that are pre-trained on orders of magnitude larger datasets. On VQA and NLVR$^2$, ALBEF achieves absolute improvements of 2.37% and 3.84% compared to the state-of-the-art, while enjoying faster inference speed. Code and pre-trained models are available at https://github.com/salesforce/ALBEF/.
Non-Asymptotic Analysis for Two Time-scale TDC with General Smooth Function Approximation
Venue: Conference NeurIPS 2021
Year: 2021

Temporal-difference learning with gradient correction (TDC) is a two time-scale algorithm for policy evaluation in reinforcement learning. This algorithm was initially proposed with linear function approximation, and was later extended to the one with general smooth function approximation. The asymptotic convergence for the on-policy setting with general smooth function approximation was established in [bhatnagar2009convergent], however, the finite-sample analysis remains unsolved due to challenges in the non-linear and two-time-scale update structure, non-convex objective function and the time-varying projection onto a tangent plane. In this paper, we develop novel techniques to explicitly characterize the finite-sample error bound for the general off-policy setting with i.i.d.\ or Markovian samples, and show that it converges as fast as $\mathcal O(1/\sqrt T)$ (up to a factor of $\mathcal O(\log T)$). Our approach can be applied to a wide range of value-based reinforcement learning algorithms with general smooth function approximation.
A Little Robustness Goes a Long Way: Leveraging Robust Features for Targeted Transfer Attacks
Venue: Conference NeurIPS 2021
Year: 2021

Adversarial examples for neural network image classifiers are known to be transferable: examples optimized to be misclassified by a source classifier are often misclassified as well by classifiers with different architectures. However, targeted adversarial examples -- optimized to be classified as a chosen target class -- tend to be less transferable between architectures. While prior research on constructing transferable targeted attacks has focused on improving the optimization procedure, in this work we examine the role of the source classifier. Here, we show that training the source classifier to be "slightly robust" -- that is, robust to small-magnitude adversarial examples -- substantially improves the transferability of class-targeted and representation-targeted adversarial attacks, even between architectures as different as convolutional neural networks and transformers. The results we present provide insight into the nature of adversarial examples as well as the mechanisms underlying so-called "robust" classifiers.
How does a Neural Network's Architecture Impact its Robustness to Noisy Labels?
Venue: Conference NeurIPS 2021
Year: 2021

Noisy labels are inevitable in large real-world datasets. In this work, we explore an area understudied by previous works -- how the network's architecture impacts its robustness to noisy labels. We provide a formal framework connecting the robustness of a network to the alignments between its architecture and target/noise functions. Our framework measures a network's robustness via the predictive power in its representations -- the test performance of a linear model trained on the learned representations using a small set of clean labels. We hypothesize that a network is more robust to noisy labels if its architecture is more aligned with the target function than the noise. To support our hypothesis, we provide both theoretical and empirical evidence across various neural network architectures and different domains. We also find that when the network is well-aligned with the target function, its predictive power in representations could improve upon state-of-the-art (SOTA) noisy-label-training methods in terms of test accuracy and even outperform sophisticated methods that use clean labels.