OpenRaiser/Intern-Atlas huggingface dataset:
Ordered Subgraph Aggregation Networks
Venue: Conference NeurIPS 2022
Year: 2022

Numerous subgraph-enhanced graph neural networks (GNNs) have emerged recently, provably boosting the expressive power of standard (message-passing) GNNs. However, there is a limited understanding of how these approaches relate to each other and to the Weisfeiler-Leman hierarchy. Moreover, current approaches either use all subgraphs of a given size, sample them uniformly at random, or use hand-crafted heuristics instead of learning to select subgraphs in a data-driven manner. Here, we offer a unified way to study such architectures by introducing a theoretical framework and extending the known expressivity results of subgraph-enhanced GNNs. Concretely, we show that increasing subgraph size always increases the expressive power and develop a better understanding of their limitations by relating them to the established $k\text{-}\mathsf{WL}$ hierarchy. In addition, we explore different approaches for learning to sample subgraphs using recent methods for backpropagating through complex discrete probability distributions. Empirically, we study the predictive performance of different subgraph-enhanced GNNs, showing that our data-driven architectures increase prediction accuracy on standard benchmark datasets compared to non-data-driven subgraph-enhanced graph neural networks while reducing computation time.
Neuron with Steady Response Leads to Better Generalization
Venue: Conference NeurIPS 2022
Year: 2022

Regularization can mitigate the generalization gap between training and inference by introducing inductive bias. Existing works have already proposed various inductive biases from diverse perspectives. However, none of them explores inductive bias from the perspective of class-dependent response distribution of individual neurons. In this paper, we conduct a substantial analysis of the characteristics of such distribution. Based on the analysis results, we articulate the Neuron Steadiness Hypothesis: the neuron with similar responses to instances of the same class leads to better generalization. Accordingly, we propose a new regularization method called Neuron Steadiness Regularization (NSR) to reduce neuron intra-class response variance. Based on the Complexity Measure, we theoretically guarantee the effectiveness of NSR for improving generalization. We conduct extensive experiments on Multilayer Perceptron, Convolutional Neural Networks, and Graph Neural Networks with popular benchmark datasets of diverse domains, which show that our Neuron Steadiness Regularization consistently outperforms the vanilla version of models with significant gain and low additional computational overhead.
Laplacian Autoencoders for Learning Stochastic Representations
Venue: Conference NeurIPS 2022
Year: 2022

Established methods for unsupervised representation learning such as variational autoencoders produce none or poorly calibrated uncertainty estimates making it difficult to evaluate if learned representations are stable and reliable. In this work, we present a Bayesian autoencoder for unsupervised representation learning, which is trained using a novel variational lower-bound of the autoencoder evidence. This is maximized using Monte Carlo EM with a variational distribution that takes the shape of a Laplace approximation. We develop a new Hessian approximation that scales linearly with data size allowing us to model high-dimensional data. Empirically, we show that our Laplacian autoencoder estimates well-calibrated uncertainties in both latent and output space. We demonstrate that this results in improved performance across a multitude of downstream tasks.
Alleviating the Sample Selection Bias in Few-shot Learning by Removing Projection to the Centroid
Venue: Conference NeurIPS 2022
Year: 2022

Few-shot learning (FSL) targets at generalization of vision models towards unseen tasks without sufficient annotations. Despite the emergence of a number of few-shot learning methods, the sample selection bias problem, i.e., the sensitivity to the limited amount of support data, has not been well understood. In this paper, we find that this problem usually occurs when the positions of support samples are in the vicinity of task centroid -- the mean of all class centroids in the task. This motivates us to propose an extremely simple feature transformation to alleviate this problem, dubbed Task Centroid Projection Removing (TCPR). TCPR is applied directly to all image features in a given task, aiming at removing the dimension of features along the direction of the task centroid. While the exact task centroid cannot be accurately obtained from limited data, we estimate it using base features that are each similar to one of the support features. Our method effectively prevents features from being too close to the task centroid. Extensive experiments over ten datasets from different domains show that TCPR can reliably improve classification accuracy across various feature extractors, training algorithms and datasets. The code has been made available at https://github.com/KikimorMay/FSL-TCBR.
Cooperative Distribution Alignment via JSD Upper Bound
Venue: Conference NeurIPS 2022
Year: 2022

Unsupervised distribution alignment estimates a transformation that maps two or more source distributions to a shared aligned distribution given only samples from each distribution. This task has many applications including generative modeling, unsupervised domain adaptation, and socially aware learning. Most prior works use adversarial learning (i.e., min-max optimization), which can be challenging to optimize and evaluate. A few recent works explore non-adversarial flow-based (i.e., invertible) approaches, but they lack a unified perspective and are limited in efficiently aligning multiple distributions. Therefore, we propose to unify and generalize previous flow-based approaches under a single non-adversarial framework, which we prove is equivalent to minimizing an upper bound on the Jensen-Shannon Divergence (JSD). Importantly, our problem reduces to a min-min, i.e., cooperative, problem and can provide a natural evaluation metric for unsupervised distribution alignment. We show empirical results on both simulated and real-world datasets to demonstrate the benefits of our approach. Code is available at https://github.com/inouye-lab/alignment-upper-bound.
An Analytical Theory of Curriculum Learning in Teacher-Student Networks
Venue: Conference NeurIPS 2022
Year: 2022

In humans and animals, curriculum learning -- presenting data in a curated order - is critical to rapid learning and effective pedagogy. Yet in machine learning, curricula are not widely used and empirically often yield only moderate benefits. This stark difference in the importance of curriculum raises a fundamental theoretical question: when and why does curriculum learning help? In this work, we analyse a prototypical neural network model of curriculum learning in the high-dimensional limit, employing statistical physics methods. Curricula could in principle change both the learning speed and asymptotic performance of a model. To study the former, we provide an exact description of the online learning setting, confirming the long-standing experimental observation that curricula can modestly speed up learning. To study the latter, we derive performance in a batch learning setting, in which a network trains to convergence in successive phases of learning on dataset slices of varying difficulty. With standard training losses, curriculum does not provide generalisation benefit, in line with empirical observations. However, we show that by connecting different learning phases through simple Gaussian priors, curriculum can yield a large improvement in test performance. Taken together, our reduced analytical descriptions help reconcile apparently conflicting empirical results and trace regimes where curriculum learning yields the largest gains. More broadly, our results suggest that fully exploiting a curriculum may require explicit changes to the loss function at curriculum boundaries.
u-HuBERT: Unified Mixed-Modal Speech Pretraining And Zero-Shot Transfer to Unlabeled Modality
Venue: Conference NeurIPS 2022
Year: 2022

While audio-visual speech models can yield superior performance and robustness compared to audio-only models, their development and adoption are hindered by the lack of labeled and unlabeled audio-visual data and the cost to deploy one model per modality. In this paper, we present u-HuBERT, a self-supervised pre-training framework that can leverage both multimodal and unimodal speech with a unified masked cluster prediction objective. By utilizing modality dropout during pre-training, we demonstrate that a single fine-tuned model can achieve performance on par or better than the state-of-the-art modality-specific models. Moreover, our model fine-tuned only on audio can perform well with audio-visual and visual speech input, achieving zero-shot modality generalization for multiple speech processing tasks. In particular, our single model yields 1.2%/1.4%/27.2% speech recognition word error rate on LRS3 with audio-visual/audio/visual input. Codes and models are available at https://github.com/facebookresearch/av_hubert
Hierarchical Graph Transformer with Adaptive Node Sampling
Venue: Conference NeurIPS 2022
Year: 2022

The Transformer architecture has achieved remarkable success in a number of domains including natural language processing and computer vision. However, when it comes to graph-structured data, transformers have not achieved competitive performance, especially on large graphs. In this paper, we identify the main deficiencies of current graph transformers:(1) Existing node sampling strategies in Graph Transformers are agnostic to the graph characteristics and the training process. (2) Most sampling strategies only focus on local neighbors and neglect the long-range dependencies in the graph. We conduct experimental investigations on synthetic datasets to show that existing sampling strategies are sub-optimal. To tackle the aforementioned problems, we formulate the optimization strategies of node sampling in Graph Transformer as an adversary bandit problem, where the rewards are related to the attention weights and can vary in the training procedure. Meanwhile, we propose a hierarchical attention scheme with graph coarsening to capture the long-range interactions while reducing computational complexity. Finally, we conduct extensive experiments on real-world datasets to demonstrate the superiority of our method over existing graph transformers and popular GNNs.
Learning Options via Compression
Venue: Conference NeurIPS 2022
Year: 2022

Identifying statistical regularities in solutions to some tasks in multi-task reinforcement learning can accelerate the learning of new tasks. Skill learning offers one way of identifying these regularities by decomposing pre-collected experiences into a sequence of skills. A popular approach to skill learning is maximizing the likelihood of the pre-collected experience with latent variable models, where the latent variables represent the skills. However, there are often many solutions that maximize the likelihood equally well, including degenerate solutions. To address this underspecification, we propose a new objective that combines the maximum likelihood objective with a penalty on the description length of the skills. This penalty incentivizes the skills to maximally extract common structures from the experiences. Empirically, our objective learns skills that solve downstream tasks in fewer samples compared to skills learned from only maximizing likelihood. Further, while most prior works in the offline multi-task setting focus on tasks with low-dimensional observations, our objective can scale to challenging tasks with high-dimensional image observations.
Characterization of Excess Risk for Locally Strongly Convex Population Risk
Venue: Conference NeurIPS 2022
Year: 2022

We establish upper bounds for the expected excess risk of models trained by proper iterative algorithms which approximate the local minima. Unlike the results built upon the strong globally strongly convexity or global growth conditions e.g., PL-inequality, we only require the population risk to be \emph{locally} strongly convex around its local minima. Concretely, our bound under convex problems is of order $\tilde{\cO}(1/n)$. For non-convex problems with $d$ model parameters such that $d/n$ is smaller than a threshold independent of $n$, the order of $\tilde{\cO}(1/n)$ can be maintained if the empirical risk has no spurious local minima with high probability. Moreover, the bound for non-convex problem becomes $\tilde{\cO}(1/\sqrt{n})$ without such assumption. Our results are derived via algorithmic stability and characterization of the empirical risk's landscape. Compared with the existing algorithmic stability based results, our bounds are dimensional insensitive and without restrictions on the algorithm's implementation, learning rate, and the number of iterations. Our bounds underscore that with locally strongly convex population risk, the models trained by any proper iterative algorithm can generalize well, even for non-convex problems, and $d$ is large.
Towards Efficient 3D Object Detection with Knowledge Distillation
Venue: Conference NeurIPS 2022
Year: 2022

Despite substantial progress in 3D object detection, advanced 3D detectors often suffer from heavy computation overheads. To this end, we explore the potential of knowledge distillation (KD) for developing efficient 3D object detectors, focusing on popular pillar- and voxel-based detectors.In the absence of well-developed teacher-student pairs, we first study how to obtain student models with good trade offs between accuracy and efficiency from the perspectives of model compression and input resolution reduction. Then, we build a benchmark to assess existing KD methods developed in the 2D domain for 3D object detection upon six well-constructed teacher-student pairs. Further, we propose an improved KD pipeline incorporating an enhanced logit KD method that performs KD on only a few pivotal positions determined by teacher classification response, and a teacher-guided student model initialization to facilitate transferring teacher model's feature extraction ability to students through weight inheritance. Finally, we conduct extensive experiments on the Waymo dataset. Our best performing model achieves $65.75\%$ LEVEL 2 mAPH, surpassing its teacher model and requiring only $44\%$ of teacher flops. Our most efficient model runs 51 FPS on an NVIDIA A100, which is $2.2\times$ faster than PointPillar with even higher accuracy. Code is available at \url{https://github.com/CVMI-Lab/SparseKD}.
CodeRL: Mastering Code Generation through Pretrained Models and Deep Reinforcement Learning
Venue: Conference NeurIPS 2022
Year: 2022

Program synthesis or code generation aims to generate a program that satisfies a problem specification. Recent approaches using large-scale pretrained language models (LMs) have shown promising results, yet they have some critical limitations. In particular, they often follow a standard supervised fine-tuning procedure to train a code generation model only from the pairs of natural-language problem descriptions and ground-truth programs. Such paradigm largely ignores some important but potentially useful signals in the problem specification such as unit tests, which thus often results in poor performance when solving complex unseen coding tasks. To address the limitations, we propose "CodeRL", a new framework for program synthesis tasks through pretrained LMs and deep reinforcement learning (RL). Specifically, during training, we treat the code-generating LM as an actor network, and introduce a critic network that is trained to predict the functional correctness of generated programs and provide dense feedback signals to the actor. During inference, we introduce a new generation procedure with a critical sampling strategy that allows a model to automatically regenerate programs based on feedback from example unit tests and critic scores. For the model backbones, we extended the encoder-decoder architecture of CodeT5 with enhanced learning objectives, larger model sizes, and better pretraining data. Our method not only achieves new SOTA results on the challenging APPS benchmark, but also shows strong zero-shot transfer capability with new SOTA results on the simpler MBPP benchmark.
Leveraging the Hints: Adaptive Bidding in Repeated First-Price Auctions
Venue: Conference NeurIPS 2022
Year: 2022

With the advent and increasing consolidation of e-commerce, digital advertising has very recently replaced traditional advertising as the main marketing force in the economy. In the past four years, a particularly important development in the digital advertising industry is the shift from second-price auctions to first-price auctions for online display ads. This shift immediately motivated the intellectually challenging question of how to bid in first-price auctions, because unlike in second-price auctions, bidding one's private value truthfully is no longer optimal. Following a series of recent works in this area, we consider a differentiated setup: we do not make any assumption about other bidders' maximum bid (i.e. it can be adversarial over time), and instead assume that we have access to a hint that serves as a prediction of other bidders' maximum bid, where the prediction is learned through some blackbox machine learning model. We consider two types of hints: one where a single point-prediction is available, and the other where a hint interval (representing a type of confidence region into which others' maximum bid falls) is available. We establish minimax optimal regret bounds for both cases and highlight the quantitatively different behavior between the two settings. We also provide improved regret bounds when the others' maximum bid exhibits the further structure of sparsity. Finally, we complement the theoretical results with demonstrations using real bidding data.
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization
Venue: Conference NeurIPS 2022
Year: 2022

Molecular optimization is a fundamental goal in the chemical sciences and is of central interest to drug and material design. In recent years, significant progress has been made in solving challenging problems across various aspects of computational molecular optimizations, emphasizing high validity, diversity, and, most recently, synthesizability. Despite this progress, many papers report results on trivial or self-designed tasks, bringing additional challenges to directly assessing the performance of new methods. Moreover, the sample efficiency of the optimization--the number of molecules evaluated by the oracle--is rarely discussed, despite being an essential consideration for realistic discovery applications. To fill this gap, we have created an open-source benchmark for practical molecular optimization, PMO, to facilitate the transparent and reproducible evaluation of algorithmic advances in molecular optimization. This paper thoroughly investigates the performance of 25 molecular design algorithms on 23 tasks with a particular focus on sample efficiency. Our results show that most "state-of-the-art" methods fail to outperform their predecessors under a limited oracle budget allowing 10K queries and that no existing algorithm can efficiently solve certain molecular optimization problems in this setting. We analyze the influence of the optimization algorithm choices, molecular assembly strategies, and oracle landscapes on the optimization performance to inform future algorithm development and benchmarking. PMO provides a standardized experimental setup to comprehensively evaluate and compare new molecule optimization methods with existing ones. All code can be found at https://github.com/wenhao-gao/mol_opt.
MGNNI: Multiscale Graph Neural Networks with Implicit Layers
Venue: Conference NeurIPS 2022
Year: 2022

Recently, implicit graph neural networks (GNNs) have been proposed to capture long-range dependencies in underlying graphs. In this paper, we introduce and justify two weaknesses of implicit GNNs: the constrained expressiveness due to their limited effective range for capturing long-range dependencies, and their lack of ability to capture multiscale information on graphs at multiple resolutions. To show the limited effective range of previous implicit GNNs, We first provide a theoretical analysis and point out the intrinsic relationship between the effective range and the convergence of iterative equations used in these models. To mitigate the mentioned weaknesses, we propose a multiscale graph neural network with implicit layers (MGNNI) which is able to model multiscale structures on graphs and has an expanded effective range for capturing long-range dependencies. We conduct comprehensive experiments for both node classification and graph classification to show that MGNNI outperforms representative baselines and has a better ability for multiscale modeling and capturing of long-range dependencies.
Audio-Driven Co-Speech Gesture Video Generation
Venue: Conference NeurIPS 2022
Year: 2022

Co-speech gesture is crucial for human-machine interaction and digital entertainment. While previous works mostly map speech audio to human skeletons (e.g., 2D keypoints), directly generating speakers' gestures in the image domain remains unsolved. In this work, we formally define and study this challenging problem of audio-driven co-speech gesture video generation, i.e., using a unified framework to generate speaker image sequence driven by speech audio. Our key insight is that the co-speech gestures can be decomposed into common motion patterns and subtle rhythmic dynamics. To this end, we propose a novel framework, Audio-driveN Gesture vIdeo gEneration (ANGIE), to effectively capture the reusable co-speech gesture patterns as well as fine-grained rhythmic movements. To achieve high-fidelity image sequence generation, we leverage an unsupervised motion representation instead of a structural human body prior (e.g., 2D skeletons). Specifically, 1) we propose a vector quantized motion extractor (VQ-Motion Extractor) to summarize common co-speech gesture patterns from implicit motion representation to codebooks. 2) Moreover, a co-speech gesture GPT with motion refinement (Co-Speech GPT) is devised to complement the subtle prosodic motion details. Extensive experiments demonstrate that our framework renders realistic and vivid co-speech gesture video. Demo video and more resources can be found in: https://alvinliu0.github.io/projects/ANGIE
Concept Embedding Models: Beyond the Accuracy-Explainability Trade-Off
Venue: Conference NeurIPS 2022
Year: 2022

Deploying AI-powered systems requires trustworthy models supporting effective human interactions, going beyond raw prediction accuracy. Concept bottleneck models promote trustworthiness by conditioning classification tasks on an intermediate level of human-like concepts. This enables human interventions which can correct mispredicted concepts to improve the model's performance. However, existing concept bottleneck models are unable to find optimal compromises between high task accuracy, robust concept-based explanations, and effective interventions on concepts -- particularly in real-world conditions where complete and accurate concept supervisions are scarce. To address this, we propose Concept Embedding Models, a novel family of concept bottleneck models which goes beyond the current accuracy-vs-interpretability trade-off by learning interpretable high-dimensional concept representations. Our experiments demonstrate that Concept Embedding Models (1) attain better or competitive task accuracy w.r.t. standard neural models without concepts, (2) provide concept representations capturing meaningful semantics including and beyond their ground truth labels, (3) support test-time concept interventions whose effect in test accuracy surpasses that in standard concept bottleneck models, and (4) scale to real-world conditions where complete concept supervisions are scarce.