NeurIPS 2023 Papers

Synthesizing information from various data sources plays a crucial role in the practice of modern medicine. Current applications of artificial intelligence in medicine often focus on single-modality data due to a lack of publicly available, multimodal medical datasets. To address this limitation, we introduce INSPECT, which contains de-identified longitudinal records from a large cohort of pulmonary embolism (PE) patients, along with ground truth labels for multiple outcomes. INSPECT contains data from 19,402 patients, including CT images, sections of radiology reports, and structured electronic health record (EHR) data (including demographics, diagnoses, procedures, and vitals). Using our provided dataset, we develop and release a benchmark for evaluating several baseline modeling approaches on a variety of important PE related tasks. We evaluate image-only, EHR-only, and fused models. Trained models and the de-identified dataset are made available for non-commercial use under a data use agreement. To the best our knowledge, INSPECT is the largest multimodal dataset for enabling reproducible research on strategies for integrating 3D medical imaging and EHR data.

Novelty detection is a fundamental task of machine learning which aims to detect abnormal (*i.e.* out-of-distribution (OOD)) samples. Since diffusion models have recently emerged as the de facto standard generative framework with surprising generation results, novelty detection via diffusion models has also gained much attention. Recent methods have mainly utilized the reconstruction property of in-distribution samples. However, they often suffer from detecting OOD samples that share similar background information to the in-distribution data. Based on our observation that diffusion models can *project* any sample to an in-distribution sample with similar background information, we propose *Projection Regret (PR)*, an efficient novelty detection method that mitigates the bias of non-semantic information. To be specific, PR computes the perceptual distance between the test image and its diffusion-based projection to detect abnormality. Since the perceptual distance often fails to capture semantic changes when the background information is dominant, we cancel out the background bias by comparing it against recursive projections. Extensive experiments demonstrate that PR outperforms the prior art of generative-model-based novelty detection methods by a significant margin.

Empirical risk minimization (ERM) is a crucial framework that offers a general approach to handling a broad range of machine learning tasks. In this paper, we propose a novel algorithm, called ReHLine, for minimizing a set of regularized ERMs with convex piecewise linear-quadratic loss functions and optional linear constraints. The proposed algorithm can effectively handle diverse combinations of loss functions, regularization, and constraints, making it particularly well-suited for complex domain-specific problems. Examples of such problems include FairSVM, elastic net regularized quantile regression, Huber minimization, etc. In addition, ReHLine enjoys a provable linear convergence rate and exhibits a per-iteration computational complexity that scales linearly with the sample size. The algorithm is implemented with both Python and R interfaces, and its performance is benchmarked on various tasks and datasets. Our experimental results demonstrate that ReHLine significantly surpasses generic optimization solvers in terms of computational efficiency on large-scale datasets. Moreover, it also outperforms specialized solvers such as Liblinear in SVMs, hqreg in Huber minimization, and Lightning (SAGA, SAG, SDCA, SVRG) in smoothed SVMs, exhibiting exceptional flexibility and efficiency. The source code, project page, accompanying software, and the Python/R interface can be accessed through the link: https://github.com/softmin/ReHLine.

Targeting to understand the underlying explainable factors behind observations and modeling the conditional generation process on these factors, we connect disentangled representation learning to diffusion probabilistic models (DPMs) to take advantage of the remarkable modeling ability of DPMs. We propose a new task, disentanglement of (DPMs): given a pre-trained DPM, without any annotations of the factors, the task is to automatically discover the inherent factors behind the observations and disentangle the gradient fields of DPM into sub-gradient fields, each conditioned on the representation of each discovered factor. With disentangled DPMs, those inherent factors can be automatically discovered, explicitly represented and clearly injected into the diffusion process via the sub-gradient fields. To tackle this task, we devise an unsupervised approach, named DisDiff, and for the first time achieving disentangled representation learning in the framework of DPMs. Extensive experiments on synthetic and real-world datasets demonstrate the effectiveness of DisDiff.

Model poisoning attacks greatly jeopardize the application of federated learning (FL). The effectiveness of existing defenses is susceptible to the latest model poisoning attacks, leading to a decrease in prediction accuracy. Besides, these defenses are intractable to distinguish benign outliers from malicious gradients, which further compromises the model generalization. In this work, we propose a novel defense including detection and aggregation, named RECESS, to serve as a “vaccine” for FL against model poisoning attacks. Different from the passive analysis in previous defenses, RECESS proactively queries each participating client with a delicately constructed aggregation gradient, accompanied by the detection of malicious clients according to their responses with higher accuracy. Further, RECESS adopts a newly proposed trust scoring based mechanism to robustly aggregate gradients. Rather than previous methods of scoring in each iteration, RECESS takes into account the correlation of clients’ performance over multiple iterations to estimate the trust score, bringing in a significant increase in detection fault tolerance. Finally, we extensively evaluate RECESS on typical model architectures and four datasets under various settings including white/black-box, cross-silo/device FL, etc. Experimental results show the superiority of RECESS in terms of reducing accuracy loss caused by the latest model poisoning attacks over five classic and two state-of-the-art defenses.

Research has shown that deep networks tend to be overly optimistic about their predictions, leading to an underestimation of prediction errors. Due to the limited nature of data, existing studies have proposed various methods based on model prediction probabilities to bin the data and evaluate calibration error. We propose a more generalized definition of calibration error called Partitioned Calibration Error (PCE), revealing that the key difference among these calibration error metrics lies in how the data space is partitioned. We put forth an intuitive proposition that an accurate model should be calibrated across any partition, suggesting that the input space partitioning can extend beyond just the partitioning of prediction probabilities, and include partitions directly related to the input. Through semantic-related partitioning functions, we demonstrate that the relationship between model accuracy and calibration lies in the granularity of the partitioning function. This highlights the importance of partitioning criteria for training a calibrated and accurate model. To validate the aforementioned analysis, we propose a method that involves jointly learning a semantic aware grouping function based on deep model features and logits to partition the data space into subsets. Subsequently, a separate calibration function is learned for each subset. Experimental results demonstrate that our approach achieves significant performance improvements across multiple datasets and network architectures, thus highlighting the importance of the partitioning function for calibration.

The remarkable growth and significant success of machine learning have expanded its applications into programming languages and program analysis. However, a key challenge in adopting the latest machine learning methods is the representation of programming languages which has a direct impact on the ability of machine learning methods to reason about programs. The absence of numerical awareness, aggregate data structure information, and improper way of presenting variables in previous representation works have limited their performances. To overcome the limitations and challenges of current program representations, we propose a novel graph-based program representation called PERFOGRAPH. PERFOGRAPH can capture numerical information and the aggregate data structure by introducing new nodes and edges. Furthermore, we propose an adapted embedding method to incorporate numerical awareness. These enhancements make PERFOGRAPH a highly flexible and scalable representation that can effectively capture programs' intricate dependencies and semantics. Consequently, it serves as a powerful tool for various applications such as program analysis, performance optimization, and parallelism discovery. Our experimental results demonstrate that PERFOGRAPH outperforms existing representations and sets new state-of-the-art results by reducing the error rate by 7.4% (AMD dataset) and 10% (NVIDIA dataset) in the well-known Device Mapping challenge. It also sets new state-of-the-art results in various performance optimization tasks like Parallelism Discovery and Numa and Prefetchers Configuration prediction.

We have recently seen great progress in learning interpretable music representations, ranging from basic factors, such as pitch and timbre, to high-level concepts, such as chord and texture. However, most methods rely heavily on music domain knowledge. It remains an open question what general computational principles *give rise to* interpretable representations, especially low-dim factors that agree with human perception. In this study, we take inspiration from modern physics and use *physical symmetry* as a self-consistency constraint for the latent space. Specifically, it requires the prior model that characterises the dynamics of the latent states to be *equivariant* with respect to certain group transformations. We show that physical symmetry leads the model to learn a *linear* pitch factor from unlabelled monophonic music audio in a self-supervised fashion. In addition, the same methodology can be applied to computer vision, learning a 3D Cartesian space from videos of a simple moving object without labels. Furthermore, physical symmetry naturally leads to *counterfactual representation augmentation*, a new technique which improves sample efficiency.

Particle filters flexibly represent multiple posterior modes nonparametrically, via a collection of weighted samples, but have classically been applied to tracking problems with known dynamics and observation likelihoods. Such generative models may be inaccurate or unavailable for high-dimensional observations like images. We instead leverage training data to discriminatively learn particle-based representations of uncertainty in latent object states, conditioned on arbitrary observations via deep neural network encoders. While prior discriminative particle filters have used heuristic relaxations of discrete particle resampling, or biased learning by truncating gradients at resampling steps, we achieve unbiased and low-variance gradient estimates by representing posteriors as continuous mixture densities. Our theory and experiments expose dramatic failures of existing reparameterization-based estimators for mixture gradients, an issue we address via an importance-sampling gradient estimator. Unlike standard recurrent neural networks, our mixture density particle filter represents multimodal uncertainty in continuous latent states, improving accuracy and robustness. On a range of challenging tracking and robot localization problems, our approach achieves dramatic improvements in accuracy, will also showing much greater stability across multiple training runs.

Low-bit quantization in image super-resolution (SR) has attracted copious attention in recent research due to its ability to reduce parameters and operations significantly. However, many quantized SR models suffer from accuracy degradation compared to their full-precision counterparts, especially at ultra-low bit widths (2-4 bits), limiting their practical applications. To address this issue, we propose a novel quantized image SR network, called QuantSR, which achieves accurate and efficient SR processing under low-bit quantization. To overcome the representation homogeneity caused by quantization in the network, we introduce the Redistribution-driven Learnable Quantizer (RLQ). This is accomplished through an inference-agnostic efficient redistribution design, which adds additional information in both forward and backward passes to improve the representation ability of quantized networks. Furthermore, to achieve flexible inference and break the upper limit of accuracy, we propose the Depth-dynamic Quantized Architecture (DQA). Our DQA allows for the trade-off between efficiency and accuracy during inference through weight sharing. Our comprehensive experiments show that QuantSR outperforms existing state-of-the-art quantized SR networks in terms of accuracy while also providing more competitive computational efficiency. In addition, we demonstrate the scheme's satisfactory architecture generality by providing QuantSR-C and QuantSR-T for both convolution and Transformer versions, respectively. Our code and models are released at https://github.com/htqin/QuantSR .

Transformers have achieved remarkable success in a wide range of natural language processing and computer vision applications. However, the representation capacity of a deep transformer model is degraded due to the over-smoothing issue in which the token representations become identical when the model's depth grows. In this work, we show that self-attention layers in transformers minimize a functional which promotes smoothness, thereby causing token uniformity. We then propose a novel regularizer that penalizes the norm of the difference between the smooth output tokens from self-attention and the input tokens to preserve the fidelity of the tokens. Minimizing the resulting regularized energy functional, we derive the Neural Transformer with a Regularized Nonlocal Functional (NeuTRENO), a novel class of transformer models that can mitigate the over-smoothing issue. We empirically demonstrate the advantages of NeuTRENO over the baseline transformers and state-of-the-art methods in reducing the over-smoothing of token representations on various practical tasks, including object classification, image segmentation, and language modeling.

Test-time adaptation (TTA) aims to address distributional shifts between training and testing data using only unlabeled test data streams for continual model adaptation. However, most TTA methods assume benign test streams, while test samples could be unexpectedly diverse in the wild. For instance, an unseen object or noise could appear in autonomous driving. This leads to a new threat to existing TTA algorithms; we found that prior TTA algorithms suffer from those noisy test samples as they blindly adapt to incoming samples. To address this problem, we present Screening-out Test-Time Adaptation (SoTTA), a novel TTA algorithm that is robust to noisy samples. The key enabler of SoTTA is two-fold: (i) input-wise robustness via high-confidence uniform-class sampling that effectively filters out the impact of noisy samples and (ii) parameter-wise robustness via entropy-sharpness minimization that improves the robustness of model parameters against large gradients from noisy samples. Our evaluation with standard TTA benchmarks with various noisy scenarios shows that our method outperforms state-of-the-art TTA methods under the presence of noisy samples and achieves comparable accuracy to those methods without noisy samples. The source code is available at https://github.com/taeckyung/SoTTA.

Deep learning models often suffer from forgetting previously learned information when trained on new data. This problem is exacerbated in federated learning (FL), where the data is distributed and can change independently for each user. Many solutions are proposed to resolve this catastrophic forgetting in a centralized setting. However, they do not apply directly to FL because of its unique complexities, such as privacy concerns and resource limitations. To overcome these challenges, this paper presents a framework for \textbf{federated class incremental learning} that utilizes a generative model to synthesize samples from past distributions. This data can be later exploited alongside the training data to mitigate catastrophic forgetting. To preserve privacy, the generative model is trained on the server using data-free methods at the end of each task without requesting data from clients. Moreover, our solution does not demand the users to store old data or models, which gives them the freedom to join/leave the training at any time. Additionally, we introduce SuperImageNet, a new regrouping of the ImageNet dataset specifically tailored for federated continual learning. We demonstrate significant improvements compared to existing baselines through extensive experiments on multiple datasets.

Neural radiance fields (NeRFs) are able to synthesize realistic novel views from multi-view images captured from distinct positions and perspectives. In NeRF's rendering pipeline, neural networks are used to represent a scene independently or transform queried learnable feature vector of a point to the expected color or density. With the aid of geometry guides either in the form of occupancy grids or proposal networks, the number of color neural network evaluations can be reduced from hundreds to dozens in the standard volume rendering framework. However, many evaluations of the color neural network are still a bottleneck for fast NeRF reconstruction. This paper revisits volume feature rendering (VFR) for the purpose of fast NeRF reconstruction. The VFR integrates the queried feature vectors of a ray into one feature vector, which is then transformed to the final pixel color by a color neural network. This fundamental change to the standard volume rendering framework requires only one single color neural network evaluation to render a pixel, which substantially lowers the high computational complexity of the rendering framework attributed to a large number of color neural network evaluations. Consequently, we can use a comparably larger color neural network to achieve a better rendering quality while maintaining the same training and rendering time costs. This approach achieves the state-of-the-art rendering quality on both synthetic and real-world datasets while requiring less training time compared with existing methods.

Reproducing kernel Hilbert $C^*$-module (RKHM) is a generalization of reproducing kernel Hilbert space (RKHS) by means of $C^*$-algebra, and the Perron-Frobenius operator is a linear operator related to the composition of functions. Combining these two concepts, we present deep RKHM, a deep learning framework for kernel methods. We derive a new Rademacher generalization bound in this setting and provide a theoretical interpretation of benign overfitting by means of Perron-Frobenius operators. By virtue of $C^*$-algebra, the dependency of the bound on output dimension is milder than existing bounds. We show that $C^*$-algebra is a suitable tool for deep learning with kernels, enabling us to take advantage of the product structure of operators and to provide a clear connection with convolutional neural networks. Our theoretical analysis provides a new lens through which one can design and analyze deep kernel methods.

Generalizable neural surface reconstruction techniques have attracted great attention in recent years. However, they encounter limitations of low confidence depth distribution and inaccurate surface reasoning due to the oversimplified volume rendering process employed. In this paper, we present Reconstruction TRansformer (ReTR), a novel framework that leverages the transformer architecture to redesign the rendering process, enabling complex render interaction modeling. It introduces a learnable $\textit{meta-ray token}$ and utilizes the cross-attention mechanism to simulate the interaction of rendering process with sampled points and render the observed color. Meanwhile, by operating within a high-dimensional feature space rather than the color space, ReTR mitigates sensitivity to projected colors in source views. Such improvements result in accurate surface assessment with high confidence. We demonstrate the effectiveness of our approach on various datasets, showcasing how our method outperforms the current state-of-the-art approaches in terms of reconstruction quality and generalization ability. $\textit{Our code is available at }$ https://github.com/YixunLiang/ReTR.

Learning to predict properties of large graphs is challenging because each prediction requires the knowledge of an entire graph, while the amount of memory available during training is bounded. Here we propose Graph Segment Training (GST), a general framework that utilizes a divide-and-conquer approach to allow learning large graph property prediction with a constant memory footprint. GST first divides a large graph into segments and then backpropagates through only a few segments sampled per training iteration. We refine the GST paradigm by introducing a historical embedding table to efficiently obtain embeddings for segments not sampled for backpropagation. To mitigate the staleness of historical embeddings, we design two novel techniques. First, we finetune the prediction head to fix the input distribution shift. Second, we introduce Stale Embedding Dropout to drop some stale embeddings during training to reduce bias. We evaluate our complete method GST-EFD (with all the techniques together) on two large graph property prediction benchmarks: MalNet and TpuGraphs. Our experiments show that GST-EFD is both memory-efficient and fast, while offering a slight boost on test accuracy over a typical full graph training regime.

Reductive Lie Groups, such as the orthogonal groups, the Lorentz group, or the unitary groups, play essential roles across scientific fields as diverse as high energy physics, quantum mechanics, quantum chromodynamics, molecular dynamics, computer vision, and imaging. In this paper, we present a general Equivariant Neural Network architecture capable of respecting the symmetries of the finite-dimensional representations of any reductive Lie Group. Our approach generalizes the successful ACE and MACE architectures for atomistic point clouds to any data equivariant to a reductive Lie group action. We also introduce the lie-nn software library, which provides all the necessary tools to develop and implement such general G-equivariant neural networks. It implements routines for the reduction of generic tensor products of representations into irreducible representations, making it easy to apply our architecture to a wide range of problems and groups. The generality and performance of our approach are demonstrated by applying it to the tasks of top quark decay tagging (Lorentz group) and shape recognition (orthogonal group).

Large language models based on transformers have achieved great empirical successes. However, as they are deployed more widely, there is a growing need to better understand their internal mechanisms in order to make them more reliable. These models appear to store vast amounts of knowledge from their training data, and to adapt quickly to new information provided in their context or prompt. We study how transformers balance these two types of knowledge by considering a synthetic setup where tokens are generated from either global or context-specific bigram distributions. By a careful empirical analysis of the training process on a simplified two-layer transformer, we illustrate the fast learning of global bigrams and the slower development of an "induction head" mechanism for the in-context bigrams. We highlight the role of weight matrices as associative memories, provide theoretical insights on how gradients enable their learning during training, and study the role of data-distributional properties.