NeurIPS 2022 Papers

We consider the problem of estimating states (e.g., position and velocity) and physical parameters (e.g., friction, elasticity) from a sequence of observations when provided a dynamic equation that describes the behavior of the system. The dynamic equation can arise from first principles (e.g., Newton’s laws) and provide useful cues for learning, but its physical parameters are unknown. To address this problem, we propose a model that estimates states and physical parameters of the system using two main components. First, an autoencoder compresses a sequence of observations (e.g., sensor measurements, pixel images) into a sequence for the state representation that is consistent with physics by including a simulation of the dynamic equation. Second, an estimator is coupled with the autoencoder to predict the values of the physical parameters. We also theoretically and empirically show that using Fourier feature mappings improves generalization of the estimator in predicting physical parameters compared to raw state sequences. In our experiments on three visual and one sensor measurement tasks, our model imposes interpretability on latent states and achieves improved generalization performance for long-term prediction of system dynamics over state-of-the-art baselines.

Consider making a prediction over new test data without any opportunity to learn from a training set of labelled data - instead given access to a set of expert models and their predictions alongside some limited information about the dataset used to train them. In scenarios from finance to the medical sciences, and even consumer practice, stakeholders have developed models on private data they either cannot, or do not want to, share. Given the value and legislation surrounding personal information, it is not surprising that only the models, and not the data, will be released - the pertinent question becoming: how best to use these models? Previous work has focused on global model selection or ensembling, with the result of a single final model across the feature space. Machine learning models perform notoriously poorly on data outside their training domain however, and so we argue that when ensembling models the weightings for individual instances must reflect their respective domains - in other words models that are more likely to have seen information on that instance should have more attention paid to them. We introduce a method for such an instance-wise ensembling of models, including a novel representation learning step for handling sparse high-dimensional domains. Finally, we demonstrate the need and generalisability of our method on classical machine learning tasks as well as highlighting a real world use case in the pharmacological setting of vancomycin precision dosing.

As the number of AI systems keeps growing, it is fundamental to implement and develop efficient control mechanisms to ensure the safe and proper functioning of machine learning (ML) systems. Reliable out-of-distribution (OOD) detection aims to detect test samples that are statistically far from the training distribution, as they might cause failures of in-production systems. In this paper, we propose a new detector called TRUSTED. Different from previous works, TRUSTED key components (i) include a novel OOD score relying on the concept of statistical data depth, (ii) rely on the idea’s full potential that all hidden layers of the network carry information regarding OOD. Our extensive experiments, comparing over 51k model configurations including different checkpoints, seed and various datasets, demonstrate that TRUSTED achieve state-of-the-art performances by producing an improvement of over 3 AUROC points.

Solution concepts such as Nash Equilibria, Correlated Equilibria, and Coarse Correlated Equilibria are useful components for many multiagent machine learning algorithms. Unfortunately, solving a normal-form game could take prohibitive or non-deterministic time to converge, and could fail. We introduce the Neural Equilibrium Solver which utilizes a special equivariant neural network architecture to approximately solve the space of all games of fixed shape, buying speed and determinism. We define a flexible equilibrium selection framework, that is capable of uniquely selecting an equilibrium that minimizes relative entropy, or maximizes welfare. The network is trained without needing to generate any supervised training data. We show remarkable zero-shot generalization to larger games. We argue that such a network is a powerful component for many possible multiagent algorithms.

We propose an algorithm that compresses the critical information of a large dataset into compact addressable memories. These memories can then be recalled to quickly re-train a neural network and recover the performance (instead of storing and re-training on the full original dataset). Building upon the dataset distillation framework, we make a key observation that a shared common representation allows for more efficient and effective distillation. Concretely, we learn a set of bases (aka ``memories'') which are shared between classes and combined through learned flexible addressing functions to generate a diverse set of training examples. This leads to several benefits: 1) the size of compressed data does not necessarily grow linearly with the number of classes; 2) an overall higher compression rate with more effective distillation is achieved; and 3) more generalized queries are allowed beyond recalling the original classes. We demonstrate state-of-the-art results on the dataset distillation task across five benchmarks, including up to 16.5% and 9.7% accuracy improvement when distilling CIFAR10 and CIFAR100 respectively. We then leverage our framework to perform continual learning, achieving state-of-the-art results on four benchmarks, with 23.2% accuracy improvement on MANY.

Predicting the future trajectory of a person remains a challenging problem, due to randomness and subjectivity. However, the moving patterns of human in constrained scenario typically conform to a limited number of regularities to a certain extent, because of the scenario restrictions (\eg, floor plan, roads and obstacles) and person-person or person-object interactivity. Thus, an individual person in this scenario should follow one of the regularities as well. In other words, a person's subsequent trajectory has likely been traveled by others. Based on this hypothesis, we propose to forecast a person's future trajectory by learning from the implicit scene regularities. We call the regularities, inherently derived from the past dynamics of the people and the environment in the scene, \emph{scene history}. We categorize scene history information into two types: historical group trajectories and individual-surroundings interaction. To exploit these information for trajectory prediction, we propose a novel framework Scene History Excavating Network (SHENet), where the scene history is leveraged in a simple yet effective approach. In particular, we design two components, the group trajectory bank module to extract representative group trajectories as the candidate for future path, and the cross-modal interaction module to model the interaction between individual past trajectory and its surroundings for trajectory refinement, respectively. In addition, to mitigate the uncertainty in the evaluation, caused by the aforementioned randomness and subjectivity, we propose to include smoothness into evaluation metrics. We conduct extensive evaluations to validate the efficacy of proposed framework on ETH, UCY, as well as a new, challenging benchmark dataset PAV, demonstrating superior performance compared to state-of-the-art methods.

Universal Domain Adaptation (UniDA) aims to transfer knowledge from a source domain to a target domain without any constraints on label sets. Since both domains may hold private classes, identifying target common samples for domain alignment is an essential issue in UniDA. Most existing methods require manually specified or hand-tuned threshold values to detect common samples thus they are hard to extend to more realistic UniDA because of the diverse ratios of common classes. Moreover, they cannot recognize different categories among target-private samples as these private samples are treated as a whole. In this paper, we propose to use Optimal Transport (OT) to handle these issues under a unified framework, namely UniOT. First, an OT-based partial alignment with adaptive filling is designed to detect common classes without any predefined threshold values for realistic UniDA. It can automatically discover the intrinsic difference between common and private classes based on the statistical information of the assignment matrix obtained from OT. Second, we propose an OT-based target representation learning that encourages both global discrimination and local consistency of samples to avoid the over-reliance on the source. Notably, UniOT is the first method with the capability to automatically discover and recognize private categories in the target domain for UniDA. Accordingly, we introduce a new metric H^3-score to evaluate the performance in terms of both accuracy of common samples and clustering performance of private ones. Extensive experiments clearly demonstrate the advantages of UniOT over a wide range of state-of-the-art methods in UniDA.

We study the Combinatorial Thompson Sampling policy (CTS) for combinatorial multi-armed bandit problems (CMAB), within an approximation regret setting. Although CTS has attracted a lot of interest, it has a drawback that other usual CMAB policies do not have when considering non-exact oracles: for some oracles, CTS has a poor approximation regret (scaling linearly with the time horizon $T$) [Wang and Chen, 2018]. A study is then necessary to discriminate the oracles on which CTS could learn. This study was started by Kong et al. [2021]: they gave the first approximation regret analysis of CTS for the greedy oracle, obtaining an upper bound of order $\mathcal{O}{\left(\log(T)/\Delta^2\right)}$, where $\Delta$ is some minimal reward gap. In this paper, our objective is to push this study further than the simple case of the greedy oracle. We provide the first $\mathcal{O}{\left(\log(T)/\Delta\right)}$ approximation regret upper bound for CTS, obtained under a specific condition on the approximation oracle, allowing a reduction to the exact oracle analysis. We thus term this condition Reduce2Exact, and observe that it is satisfied in many concrete examples. Moreover, it can be extended to the probabilistically triggered arms setting, thus capturing even more problems, such as online influence maximization.

Distributional assumptions have been shown to be necessary for the robust learnability of concept classes when considering the exact-in-the-ball robust risk and access to random examples by Gourdeau et al. (2019). In this paper, we study learning models where the learner is given more power through the use of local queries, and give the first distribution-free algorithms that perform robust empirical risk minimization (ERM) for this notion of robustness. The first learning model we consider uses local membership queries (LMQ), where the learner can query the label of points near the training sample. We show that, under the uniform distribution, LMQs do not increase the robustness threshold of conjunctions and any superclass, e.g., decision lists and halfspaces. Faced with this negative result, we introduce the local equivalence query (LEQ) oracle, which returns whether the hypothesis and target concept agree in the perturbation region around a point in the training sample, as well as a counterexample if it exists. We show a separation result: on one hand, if the query radius $\lambda$ is strictly smaller than the adversary's perturbation budget $\rho$, then distribution-free robust learning is impossible for a wide variety of concept classes; on the other hand, the setting $\lambda=\rho$ allows us to develop robust ERM algorithms. We then bound the query complexity of these algorithms based on online learning guarantees and further improve these bounds for the special case of conjunctions. We finish by giving robust learning algorithms for halfspaces with margins on both $\{0,1\}^n$ and $\mathbb{R}^n$.

Generating multivariate time series is a promising approach for sharing sensitive data in many medical, financial, and IoT applications. A common type of multivariate time series originates from a single source such as the biometric measurements from a medical patient. This leads to complex dynamical patterns between individual time series that are hard to learn by typical generation models such as GANs. There is valuable information in those patterns that machine learning models can use to better classify, predict or perform other downstream tasks. We propose a novel framework that takes time series’ common origin into account and favors channel/feature relationships preservation. The two key points of our method are: 1) the individual time series are generated from a common point in latent space and 2) a central discriminator favors the preservation of inter-channel/feature dynamics. We demonstrate empirically that our method helps preserve channel/feature correlations and that our synthetic data performs very well in downstream tasks with medical and financial data.

We propose a new representation for encoding 3D shapes as neural fields. The representation is designed to be compatible with the transformer architecture and to benefit both shape reconstruction and shape generation. Existing works on neural fields are grid-based representations with latents being defined on a regular grid. In contrast, we define latents on irregular grids which facilitates our representation to be sparse and adaptive. In the context of shape reconstruction from point clouds, our shape representation built on irregular grids improves upon grid-based methods in terms of reconstruction accuracy. For shape generation, our representation promotes high-quality shape generation using auto-regressive probabilistic models. We show different applications that improve over the current state of the art. First, we show results of probabilistic shape reconstruction from a single higher resolution image. Second, we train a probabilistic model conditioned on very low resolution images. Third, we apply our model to category-conditioned generation. All probabilistic experiments confirm that we are able to generate detailed and high quality shapes to yield the new state of the art in generative 3D shape modeling.

Unpaired image-to-image translation aims to translate an input image to another domain such that the output image looks like an image from another domain while important semantic information are preserved. Inferring the optimal mapping with unpaired data is impossible without making any assumptions. In this paper, we make a density changing assumption where image patches of high probability density should be mapped to patches of high probability density in another domain. Then we propose an efficient way to enforce this assumption: we train the flows as density estimators and penalize the variance of density changes. Despite its simplicity, our method achieves the best performance on benchmark datasets and needs only $56-86\%$ of training time of the existing state-of-the-art method. The training and evaluation code are avaliable at $$\url{https://github.com/Mid-Push/Decent}.$$

Recent studies show that graph convolutional network (GCN) often performs worse for low-degree nodes, exhibiting the so-called structural unfairness for graphs with long-tailed degree distributions prevalent in the real world. Graph contrastive learning (GCL), which marries the power of GCN and contrastive learning, has emerged as a promising self-supervised approach for learning node representations. How does GCL behave in terms of structural fairness? Surprisingly, we find that representations obtained by GCL methods are already fairer to degree bias than those learned by GCN. We theoretically show that this fairness stems from intra-community concentration and inter-community scatter properties of GCL, resulting in a much clear community structure to drive low-degree nodes away from the community boundary. Based on our theoretical analysis, we further devise a novel graph augmentation method, called GRAph contrastive learning for DEgree bias (GRADE), which applies different strategies to low- and high-degree nodes. Extensive experiments on various benchmarks and evaluation protocols validate the effectiveness of the proposed method.

Contextual linear bandits is a rich and theoretically important model that has many practical applications. Recently, this setup gained a lot of interest in applications over wireless where communication constraints can be a performance bottleneck, especially when the contexts come from a large $d$-dimensional space. In this paper, we consider the distributed contextual linear bandit learning problem, where the agents who observe the contexts and take actions are geographically separated from the learner who performs the learning while not seeing the contexts. We assume that contexts are generated from a distribution and propose a method that uses $\approx 5d$ bits per context for the case of unknown context distribution and $0$ bits per context if the context distribution is known, while achieving nearly the same regret bound as if the contexts were directly observable. The former bound improves upon existing bounds by a $\log(T)$ factor, where $T$ is the length of the horizon, while the latter achieves information theoretical tightness.

New sampling algorithms based on simulating continuous-time stochastic processes called piece-wise deterministic Markov processes (PDMPs) have shown considerable promise. However, these methods can struggle to sample from multi-modal or heavy-tailed distributions. We show how tempering ideas can improve the mixing of PDMPs in such cases. We introduce an extended distribution defined over the state of the posterior distribution and an inverse temperature, which interpolates between a tractable distribution when the inverse temperature is 0 and the posterior when the inverse temperature is 1. The marginal distribution of the inverse temperature is a mixture of a continuous distribution on $[0,1)$ and a point mass at 1: which means that we obtain samples when the inverse temperature is 1, and these are draws from the posterior, but sampling algorithms will also explore distributions at lower temperatures which will improve mixing. We show how PDMPs, and particularly the Zig-Zag sampler, can be implemented to sample from such an extended distribution. The resulting algorithm is easy to implement and we show empirically that it can outperform existing PDMP-based samplers on challenging multimodal posteriors.

Our world is ambiguous and this is reflected in the data we use to train our algorithms. This is particularly true when we try to model natural processes where collected data is affected by noisy measurements and differences in measurement techniques. Sometimes, the process itself is ambiguous, such as in the case of RNA folding, where the same nucleotide sequence can fold into different structures. This suggests that a predictive model should have similar probabilistic characteristics to match the data it models. Therefore, we propose a hierarchical latent distribution to enhance one of the most successful deep learning models, the Transformer, to accommodate ambiguities and data distributions. We show the benefits of our approach (1) on a synthetic task that captures the ability to learn a hidden data distribution, (2) with state-of-the-art results in RNA folding that reveal advantages on highly ambiguous data, and (3) demonstrating its generative capabilities on property-based molecule design by implicitly learning the underlying distributions and outperforming existing work.

Extreme multi-label classification (XMC) is a popular framework for solving many real-world problems that require accurate prediction from a very large number of potential output choices. A popular approach for dealing with the large label space is to arrange the labels into a shallow tree-based index and then learn an ML model to efficiently search this index via beam search. Existing methods initialize the tree index by clustering the label space into a few mutually exclusive clusters based on pre-defined features and keep it fixed throughout the training procedure. This approach results in a sub-optimal indexing structure over the label space and limits the search performance to the quality of choices made during the initialization of the index. In this paper, we propose a novel method ELIAS which relaxes the tree-based index to a specialized weighted graph-based index which is learned end-to-end with the final task objective. More specifically, ELIAS models the discrete cluster-to-label assignments in the existing tree-based index as soft learnable parameters that are learned jointly with the rest of the ML model. ELIAS achieves state-of-the-art performance on several large-scale extreme classification benchmarks with millions of labels. In particular, ELIAS can be up to 2.5% better at precision@$1$ and up to 4% better at recall@$100$ than existing XMC methods. A PyTorch implementation of ELIAS along with other resources is available at https://github.com/nilesh2797/ELIAS.

Graph Neural Networks (GNNs) and Graph Kernels (GKs) are two fundamental tools used to analyze graph-structured data. Efforts have been recently made in developing a composite graph learning architecture combining the expressive power of GNNs and the transparent trainability of GKs. However, learning efficiency on these models should be carefully considered as the huge computation overhead. Besides, their convolutional methods are often straightforward and introduce severe loss of graph structure information. In this paper, we design a novel quantum graph learning model to characterize the structural information while using quantum parallelism to improve computing efficiency. Specifically, a quantum algorithm is proposed to approximately estimate the neural tangent kernel of the underlying graph neural network where a multi-head quantum attention mechanism is introduced to properly incorporate semantic similarity information of nodes into the model. We empirically show that our method achieves competitive performance on several graph classification benchmarks, and theoretical analysis is provided to demonstrate the superiority of our quantum algorithm. Source code is available at \url{https://github.com/abel1231/graphQNTK}.

Most existing benchmarks for grounding language in interactive environments either lack realistic linguistic elements, or prove difficult to scale up due to substantial human involvement in the collection of data or feedback signals. We develop WebShop – a simulated e-commerce website environment with 1.18 million real-world products and 12,087 crowd-sourced text instructions. In this environment, an agent needs to navigate multiple types of webpages and issue diverse actions to find, customize, and purchase a product given an instruction. WebShop provides several challenges including understanding compositional instructions, query (re-)formulation, dealing with noisy text in webpages, and performing strategic exploration. We collect over 1,600 human trajectories to first validate the benchmark, then train and evaluate a diverse range of agents using reinforcement learning, imitation learning, and pre-trained image and language models. Our best model achieves a task success rate of 29%, which significantly outperforms rule heuristics but is far lower than expert human performance (59%). We also analyze agent and human trajectories and ablate various model components to provide insights for developing future agents with stronger language understanding and decision making abilities. Finally, we show our agent trained on WebShop exhibits non-trivial sim-to-real transfer when evaluated on amazon.com and ebay.com, indicating the potential value of our benchmark for developing practical web agents that can operate in the wild.