NeurIPS 2023 论文列表

Probabilistic inference in high-dimensional state-space models is computationally challenging. For many spatiotemporal systems, however, prior knowledge about the dependency structure of state variables is available. We leverage this structure to develop a computationally efficient approach to state estimation and learning in graph-structured state-space models with (partially) unknown dynamics and limited historical data. Building on recent methods that combine ideas from deep learning with principled inference in Gaussian Markov random fields (GMRF), we reformulate graph-structured state-space models as Deep GMRFs defined by simple spatial and temporal graph layers. This results in a flexible spatiotemporal prior that can be learned efficiently from a single time sequence via variational inference. Under linear Gaussian assumptions, we retain a closed-form posterior, which can be sampled efficiently using the conjugate gradient method, scaling favourably compared to classical Kalman filter based approaches.

The success of contrastive learning is well known to be dependent on data augmentation. Although the degree of data augmentations has been well controlled by utilizing pre-defined techniques in some domains like vision, time-series data augmentation is less explored and remains a challenging problem due to the complexity of the data generation mechanism, such as the intricate mechanism involved in the cardiovascular system. Moreover, there is no widely recognized and general time-series augmentation method that can be applied across different tasks. In this paper, we propose a novel data augmentation method for time-series tasks that aims to connect intra-class samples together, and thereby find order in the latent space. Our method builds upon the well-known data augmentation technique of mixup by incorporating a novel approach that accounts for the non-stationary nature of time-series data. Also, by controlling the degree of chaos created by data augmentation, our method leads to improved feature representations and performance on downstream tasks. We evaluate our proposed method on three time-series tasks, including heart rate estimation, human activity recognition, and cardiovascular disease detection. Extensive experiments against the state-of-the-art methods show that the proposed method outperforms prior works on optimal data generation and known data augmentation techniques in three tasks, reflecting the effectiveness of the presented method. The source code is available at double-blind policy.

Discovering causal relations from observational time series without making the stationary assumption is a significant challenge. In practice, this challenge is common in many areas, such as retail sales, transportation systems, and medical science. Here, we consider this problem for a class of non-stationary time series. The structural causal model (SCM) of this type of time series, called the semi-stationary time series, exhibits that a finite number of different causal mechanisms occur sequentially and periodically across time. This model holds considerable practical utility because it can represent periodicity, including common occurrences such as seasonality and diurnal variation. We propose a constraint-based, non-parametric algorithm for discovering causal relations in this setting. The resulting algorithm, PCMCI$_{\Omega}$, can capture the alternating and recurring changes in the causal mechanisms and then identify the underlying causal graph with conditional independence (CI) tests. We show that this algorithm is sound in identifying causal relations on discrete time series. We validate the algorithm with extensive experiments on continuous and discrete simulated data. We also apply our algorithm to a real-world climate dataset.

Gaussian processes are the model of choice in Bayesian optimization and active learning. Yet, they are highly dependent on cleverly chosen hyperparameters to reach their full potential, and little effort is devoted to finding good hyperparameters in the literature. We demonstrate the impact of selecting good hyperparameters for GPs and present two acquisition functions that explicitly prioritize hyperparameter learning. Statistical distance-based Active Learning (SAL) considers the average disagreement between samples from the posterior, as measured by a statistical distance. SAL outperforms the state-of-the-art in Bayesian active learning on several test functions. We then introduce Self-Correcting Bayesian Optimization (SCoreBO), which extends SAL to perform Bayesian optimization and active learning simultaneously. SCoreBO learns the model hyperparameters at improved rates compared to vanilla BO, while outperforming the latest Bayesian optimization methods on traditional benchmarks. Moreover, we demonstrate the importance of self-correction on atypical Bayesian optimization tasks.

Despite their prevalence in deep-learning communities, over-parameterized models convey high demands of computational costs for proper training. This work studies the fine-grained, modular-level learning dynamics of over-parameterized models to attain a more efficient and fruitful training strategy. Empirical evidence reveals that when scaling down into network modules, such as heads in self-attention models, we can observe varying learning patterns implicitly associated with each module's trainability. To describe such modular-level learning capabilities, we introduce a novel concept dubbed modular neural tangent kernel (mNTK), and we demonstrate that the quality of a module's learning is tightly associated with its mNTK's principal eigenvalue $\lambda_{\max}$. A large $\lambda_{\max}$ indicates that the module learns features with better convergence, while those miniature ones may impact generalization negatively. Inspired by the discovery, we propose a novel training strategy termed Modular Adaptive Training (MAT) to update those modules with their $\lambda_{\max}$ exceeding a dynamic threshold selectively, concentrating the model on learning common features and ignoring those inconsistent ones. Unlike most existing training schemes with a complete BP cycle across all network modules, MAT can significantly save computations by its partially-updating strategy and can further improve performance. Experiments show that MAT nearly halves the computational cost of model training and outperforms the accuracy of baselines.

Recent studies on transformer-based language models show that they can answer questions by reasoning over knowledge provided as part of the context (i.e., in-context reasoning). However, since the available knowledge is often not filtered for a particular question, in-context reasoning can be sensitive to distractor facts, additional content that is irrelevant to a question but that may be relevant for a different question (i.e., not necessarily random noise). In these situations, the model fails to distinguish the necessary knowledge to answer the question, leading to spurious reasoning and degraded performance. This reasoning failure contrasts with the model’s apparent ability to distinguish its contextual knowledge from all the knowledge it has memorized during pre-training. Following this observation, we propose teaching the model to reason more robustly by folding the provided contextual knowledge into the model’s parameters before presenting it with a question. Our method, RECKONING, is a bi-level learning algorithm that teaches language models to reason by updating their parametric knowledge through back-propagation, allowing them to answer questions using the updated parameters. During training, the inner loop rapidly adapts a copy of the model weights to encode contextual knowledge into its parameters. In the outer loop, the model learns to use the updated weights to reproduce and answer reasoning questions about the memorized knowledge. Our experiments on three diverse multi-hop reasoning datasets show that RECKONING’s performance improves over the in-context reasoning baseline (by up to 4.5%). We also find that compared to in-context reasoning, RECKONING generalizes better to longer reasoning chains unseen during training, is more robust to distractors in the context, and is computationally more efficient when multiple questions are asked about the same knowledge.

Given a training set, a loss function, and a neural network architecture, it is often taken for granted that optimal network parameters exist, and a common practice is to apply available optimization algorithms to search for them. In this work, we show that the existence of an optimal solution is not always guaranteed, especially in the context of sparse ReLU neural networks. In particular, we first show that optimization problems involving deep networks with certain sparsity patterns do not always have optimal parameters, and that optimization algorithms may then diverge. Via a new topological relation between sparse ReLU neural networks and their linear counterparts, we derive --using existing tools from real algebraic geometry-- an algorithm to verify that a given sparsity pattern suffers from this issue. Then, the existence of a global optimum is proved for every concrete optimization problem involving a shallow sparse ReLU neural network of output dimension one. Overall, the analysis is based on the investigation of two topological properties of the space of functions implementable as sparse ReLU neural networks: a best approximation property, and a closedness property, both in the uniform norm. This is studied both for (finite) domains corresponding to practical training on finite training sets, and for more general domains such as the unit cube. This allows us to provide conditions for the guaranteed existence of an optimum given a sparsity pattern. The results apply not only to several sparsity patterns proposed in recent works on network pruning/sparsification, but also to classical dense neural networks, including architectures not covered by existing results.

Normal estimation for 3D point clouds is a fundamental task in 3D geometry processing. The state-of-the-art methods rely on priors of fitting local surfaces learned from normal supervision. However, normal supervision in benchmarks comes from synthetic shapes and is usually not available from real scans, thereby limiting the learned priors of these methods. In addition, normal orientation consistency across shapes remains difficult to achieve without a separate post-processing procedure. To resolve these issues, we propose a novel method for estimating oriented normals directly from point clouds without using ground truth normals as supervision. We achieve this by introducing a new paradigm for learning neural gradient functions, which encourages the neural network to fit the input point clouds and yield unit-norm gradients at the points. Specifically, we introduce loss functions to facilitate query points to iteratively reach the moving targets and aggregate onto the approximated surface, thereby learning a global surface representation of the data. Meanwhile, we incorporate gradients into the surface approximation to measure the minimum signed deviation of queries, resulting in a consistent gradient field associated with the surface. These techniques lead to our deep unsupervised oriented normal estimator that is robust to noise, outliers and density variations. Our excellent results on widely used benchmarks demonstrate that our method can learn more accurate normals for both unoriented and oriented normal estimation tasks than the latest methods. The source code and pre-trained model are publicly available.

Safe exploration is essential for the practical use of reinforcement learning (RL) in many real-world scenarios. In this paper, we present a generalized safe exploration (GSE) problem as a unified formulation of common safe exploration problems. We then propose a solution of the GSE problem in the form of a meta-algorithm for safe exploration, MASE, which combines an unconstrained RL algorithm with an uncertainty quantifier to guarantee safety in the current episode while properly penalizing unsafe explorations before actual safety violation to discourage them in future episodes. The advantage of MASE is that we can optimize a policy while guaranteeing with a high probability that no safety constraint will be violated under proper assumptions. Specifically, we present two variants of MASE with different constructions of the uncertainty quantifier: one based on generalized linear models with theoretical guarantees of safety and near-optimality, and another that combines a Gaussian process to ensure safety with a deep RL algorithm to maximize the reward. Finally, we demonstrate that our proposed algorithm achieves better performance than state-of-the-art algorithms on grid-world and Safety Gym benchmarks without violating any safety constraints, even during training.

Locally interpretable model agnostic explanations (LIME) method is one of the most popular methods used to explain black-box models at a per example level. Although many variants have been proposed, few provide a simple way to produce high fidelity explanations that are also stable and intuitive. In this work, we provide a novel perspective by proposing a model agnostic local explanation method inspired by the invariant risk minimization (IRM) principle -- originally proposed for (global) out-of-distribution generalization -- to provide such high fidelity explanations that are also stable and unidirectional across nearby examples. Our method is based on a game theoretic formulation where we theoretically show that our approach has a strong tendency to eliminate features where the gradient of the black-box function abruptly changes sign in the locality of the example we want to explain, while in other cases it is more careful and will choose a more conservative (feature) attribution, a behavior which can be highly desirable for recourse. Empirically, we show on tabular, image and text data that the quality of our explanations with neighborhoods formed using random perturbations are much better than LIME and in some cases even comparable to other methods that use realistic neighbors sampled from the data manifold. This is desirable given that learning a manifold to either create realistic neighbors or to project explanations is typically expensive or may even be impossible. Moreover, our algorithm is simple and efficient to train, and can ascertain stable input features for local decisions of a black-box without access to side information such as a (partial) causal graph as has been seen in some recent works.

Large scale field-phenotyping approaches have the potential to solve important questions about the relationship of plant genotype to plant phenotype. Computational approaches to measuring the phenotype (the observable plant features) are required to address the problem at a large scale, but machine learning approaches to extract phenotypes from sensor data have been hampered by limited access to (a) sufficiently large, organized multi-sensor datasets, (b) field trials that have a large scale and significant number of genotypes, (c) full genetic sequencing of those phenotypes, and (d) datasets sufficiently organized so that algorithm centered researchers can directly address the real biological problems. To address this, we present SGxP, a novel benchmark dataset from a large-scale field trial consisting of the complete genotype of over 300 sorghum varieties, and time sequences of imagery from several field plots growing each variety, taken with RGB and laser 3D scanner imaging. To lower the barrier to entry and facilitate further developments, we provide a set of well organized, multi-sensor imagery and corresponding genomic data. We implement baseline deep learning based phenotyping approaches to create baseline results for individual sensors and multi-sensor fusion for detecting genetic mutations with known impacts. We also provide and support an open-ended challenge by identifying thousands of genetic mutations whose phenotypic impacts are currently unknown. A web interface for machine learning researchers and practitioners to share approaches, visualizations and hypotheses supports engagement with plant biologists to further the understanding of the sorghum genotype x phenotype relationship. The full dataset, leaderboard (including baseline results) and discussion forums can be found at http://sorghumsnpbenchmark.com.

Deep generative models can generate high-fidelity audio conditioned on various types of representations (e.g., mel-spectrograms, Mel-frequency Cepstral Coefficients (MFCC)). Recently, such models have been used to synthesize audio waveforms conditioned on highly compressed representations. Although such methods produce impressive results, they are prone to generate audible artifacts when the conditioning is flawed or imperfect. An alternative modeling approach is to use diffusion models. However, these have mainly been used as speech vocoders (i.e., conditioned on mel-spectrograms) or generating relatively low sampling rate signals. In this work, we propose a high-fidelity multi-band diffusion-based framework that generates any type of audio modality (e.g., speech, music, environmental sounds) from low-bitrate discrete representations. At equal bit rate, the proposed approach outperforms state-of-the-art generative techniques in terms of perceptual quality. Training and evaluation code are available on the facebookresearch/ audiocraft github project. Samples are available on the following link (https://ai.honu.io/papers/mbd/).

Due to the inability to interact with the environment, offline reinforcement learning (RL) methods face the challenge of estimating the Out-of-Distribution (OOD) points. Existing methods for addressing this issue either control policy to exclude the OOD action or make the $Q$ function pessimistic. However, these methods can be overly conservative or fail to identify OOD areas accurately. To overcome this problem, we propose a Constrained Policy optimization with Explicit Behavior density (CPED) method that utilizes a flow-GAN model to explicitly estimate the density of behavior policy. By estimating the explicit density, CPED can accurately identify the safe region and enable exploration within the region, resulting in less conservative learning policies. We further provide theoretical results for both the flow-GAN estimator and performance guarantee for CPED by showing that CPED can find the optimal $Q$-function value. Empirically, CPED outperforms existing alternatives on various standard offline reinforcement learning tasks, yielding higher expected returns.

Motivated by a recent literature on the double-descent phenomenon in machine learning, we consider highly over-parameterized models in causal inference, including synthetic control with many control units. In such models, there may be so many free parameters that the model fits the training data perfectly. We first investigate high-dimensional linear regression for imputing wage data and estimating average treatment effects, where we find that models with many more covariates than sample size can outperform simple ones. We then document the performance of high-dimensional synthetic control estimators with many control units. We find that adding control units can help improve imputation performance even beyond the point where the pre-treatment fit is perfect. We provide a unified theoretical perspective on the performance of these high-dimensional models. Specifically, we show that more complex models can be interpreted as model-averaging estimators over simpler ones, which we link to an improvement in average performance. This perspective yields concrete insights into the use of synthetic control when control units are many relative to the number of pre-treatment periods.

Modeling spatiotemporal brain dynamics from high-dimensional data, such as functional Magnetic Resonance Imaging (fMRI), is a formidable task in neuroscience. Existing approaches for fMRI analysis utilize hand-crafted features, but the process of feature extraction risks losing essential information in fMRI scans. To address this challenge, we present SwiFT (Swin 4D fMRI Transformer), a Swin Transformer architecture that can learn brain dynamics directly from fMRI volumes in a memory and computation-efficient manner. SwiFT achieves this by implementing a 4D window multi-head self-attention mechanism and absolute positional embeddings. We evaluate SwiFT using multiple large-scale resting-state fMRI datasets, including the Human Connectome Project (HCP), Adolescent Brain Cognitive Development (ABCD), and UK Biobank (UKB) datasets, to predict sex, age, and cognitive intelligence. Our experimental outcomes reveal that SwiFT consistently outperforms recent state-of-the-art models. Furthermore, by leveraging its end-to-end learning capability, we show that contrastive loss-based self-supervised pre-training of SwiFT can enhance performance on downstream tasks. Additionally, we employ an explainable AI method to identify the brain regions associated with sex classification. To our knowledge, SwiFT is the first Swin Transformer architecture to process dimensional spatiotemporal brain functional data in an end-to-end fashion. Our work holds substantial potential in facilitating scalable learning of functional brain imaging in neuroscience research by reducing the hurdles associated with applying Transformer models to high-dimensional fMRI.

Synthetic data serves as an alternative in training machine learning models, particularly when real-world data is limited or inaccessible. However, ensuring that synthetic data mirrors the complex nuances of real-world data is a challenging task. This paper addresses this issue by exploring the potential of integrating data-centric AI techniques which profile the data to guide the synthetic data generation process. Moreover, we shed light on the often ignored consequences of neglecting these data profiles during synthetic data generation --- despite seemingly high statistical fidelity. Subsequently, we propose a novel framework to evaluate the integration of data profiles to guide the creation of more representative synthetic data. In an empirical study, we evaluate the performance of five state-of-the-art models for tabular data generation on eleven distinct tabular datasets. The findings offer critical insights into the successes and limitations of current synthetic data generation techniques. Finally, we provide practical recommendations for integrating data-centric insights into the synthetic data generation process, with a specific focus on classification performance, model selection, and feature selection. This study aims to reevaluate conventional approaches to synthetic data generation and promote the application of data-centric AI techniques in improving the quality and effectiveness of synthetic data.

Pretraining CNN models (i.e., UNet) through self-supervision has become a powerful approach to facilitate medical image segmentation under low annotation regimes. Recent contrastive learning methods encourage similar global representations when the same image undergoes different transformations, or enforce invariance across different image/patch features that are intrinsically correlated. However, CNN-extracted global and local features are limited in capturing long-range spatial dependencies that are essential in biological anatomy. To this end, we present a keypoint-augmented fusion layer that extracts representations preserving both short- and long-range self-attention. In particular, we augment the CNN feature map at multiple scales by incorporating an additional input that learns long-range spatial self-attention among localized keypoint features. Further, we introduce both global and local self-supervised pretraining for the framework. At the global scale, we obtain global representations from both the bottleneck of the UNet, and by aggregating multiscale keypoint features. These global features are subsequently regularized through image-level contrastive objectives. At the local scale, we define a distance-based criterion to first establish correspondences among keypoints and encourage similarity between their features. Through extensive experiments on both MRI and CT segmentation tasks, we demonstrate the architectural advantages of our proposed method in comparison to both CNN and Transformer-based UNets, when all architectures are trained with randomly initialized weights. With our proposed pretraining strategy, our method further outperforms existing SSL methods by producing more robust self-attention and achieving state-of-the-art segmentation results. The code is available at https://github.com/zshyang/kaf.git.

The reliance of text classifiers on spurious correlations can lead to poor generalization at deployment, raising concerns about their use in safety-critical domains such as healthcare. In this work, we propose to use counterfactual data augmentation, guided by knowledge of the causal structure of the data, to simulate interventions on spurious features and to learn more robust text classifiers. We show that this strategy is appropriate in prediction problems where the label is spuriously correlated with an attribute. Under the assumptions of such problems, we discuss the favorable sample complexity of counterfactual data augmentation, compared to importance re-weighting. Pragmatically, we match examples using auxiliary data, based on diff-in-diff methodology, and use a large language model (LLM) to represent a conditional probability of text. Through extensive experimentation on learning caregiver-invariant predictors of clinical diagnoses from medical narratives and on semi-synthetic data, we demonstrate that our method for simulating interventions improves out-of-distribution (OOD) accuracy compared to baseline invariant learning algorithms.

Reinforcement Learning (RL)-based recommender systems (RSs) have garnered considerable attention due to their ability to learn optimal recommendation policies and maximize long-term user rewards. However, deploying RL models directly in online environments and generating authentic data through A/B tests can pose challenges and require substantial resources. Simulators offer an alternative approach by providing training and evaluation environments for RS models, reducing reliance on real-world data. Existing simulators have shown promising results but also have limitations such as simplified user feedback, lacking consistency with real-world data, the challenge of simulator evaluation, and difficulties in migration and expansion across RSs. To address these challenges, we propose KuaiSim, a comprehensive user environment that provides user feedback with multi-behavior and cross-session responses. The resulting simulator can support three levels of recommendation problems: the request level list-wise recommendation task, the whole-session level sequential recommendation task, and the cross-session level retention optimization task. For each task, KuaiSim also provides evaluation protocols and baseline recommendation algorithms that further serve as benchmarks for future research. We also restructure existing competitive simulators on the Kuairand Dataset and compare them against KuaiSim to future assess their performance and behavioral differences. Furthermore, to showcase KuaiSim's flexibility in accommodating different datasets, we demonstrate its versatility and robustness when deploying it on the ML-1m dataset. The implementation code is available online to ease reproducibility \footnote{https://github.com/Applied-Machine-Learning-Lab/KuaiSim}.