NeurIPS 2023 论文列表

In recommender systems, the collected data used for training is always subject to selection bias, which poses a great challenge for unbiased learning. Previous studies proposed various debiasing methods based on observed user and item features, but ignored the effect of hidden confounding. To address this problem, recent works suggest the use of sensitivity analysis for worst-case control of the unknown true propensity, but only valid when the true propensity is near to the nominal propensity within a finite bound. In this paper, we first perform theoretical analysis to reveal the possible failure of previous approaches, including propensity-based, multi-task learning, and bi-level optimization methods, in achieving unbiased learning when hidden confounding is present. Then, we propose a unified multi-task learning approach to remove hidden confounding, which uses a few unbiased ratings to calibrate the learned nominal propensities and nominal error imputations from biased data. We conduct extensive experiments on three publicly available benchmark datasets containing a fully exposed large-scale industrial dataset, validating the effectiveness of the proposed methods in removing hidden confounding.

Coordinate descent methods are popular in machine learning and optimization for their simple sparse updates and excellent practical performance. In the context of large-scale sequential game solving, these same properties would be attractive, but until now no such methods were known, because the strategy spaces do not satisfy the typical separable block structure exploited by such methods. We present the first cyclic coordinate-descent-like method for the polytope of sequence-form strategies, which form the strategy spaces for the players in an extensive-form game (EFG). Our method exploits the recursive structure of the proximal update induced by what are known as dilated regularizers, in order to allow for a pseudo block-wise update. We show that our method enjoys a O(1/T) convergence rate to a two-player zero-sum Nash equilibrium, while avoiding the worst-case polynomial scaling with the number of blocks common to cyclic methods. We empirically show that our algorithm usually performs better than other state-of-the-art first-order methods (i.e., mirror prox), and occasionally can even beat CFR$^+$, a state-of-the-art algorithm for numerical equilibrium computation in zero-sum EFGs. We then introduce a restarting heuristic for EFG solving. We show empirically that restarting can lead to speedups, sometimes huge, both for our cyclic method, as well as for existing methods such as mirror prox and predictive CFR$^+$.

Instruction tuning is an effective technique to align large language models (LLMs) with human intent. In this work, we investigate how an adversary can exploit instruction tuning by injecting specific instruction-following examples into the training data that intentionally changes the model's behavior. For example, an adversary can achieve content injection by injecting training examples that mention target content and eliciting such behavior from downstream models. To achieve this goal, we propose \textit{AutoPoison}, an automated data poisoning pipeline. It naturally and coherently incorporates versatile attack goals into poisoned data with the help of an oracle LLM. We showcase two example attacks: content injection and over-refusal attacks, each aiming to induce a specific exploitable behavior. We quantify and benchmark the strength and the stealthiness of our data poisoning scheme. Our results show that AutoPoison allows an adversary to change a model's behavior by poisoning only a small fraction of data while maintaining a high level of stealthiness in the poisoned examples. We hope our work sheds light on how data quality affects the behavior of instruction-tuned models and raises awareness of the importance of data quality for responsible deployments of LLMs.

Diffusion model-based inverse problem solvers have shown impressive performance, but are limited in speed, mostly as they require reverse diffusion sampling starting from noise. Several recent works have tried to alleviate this problem by building a diffusion process, directly bridging the clean and the corrupted for specific inverse problems. In this paper, we first unify these existing works under the name Direct Diffusion Bridges (DDB), showing that while motivated by different theories, the resulting algorithms only differ in the choice of parameters. Then, we highlight a critical limitation of the current DDB framework, namely that it does not ensure data consistency. To address this problem, we propose a modified inference procedure that imposes data consistency without the need for fine-tuning. We term the resulting method data Consistent DDB (CDDB), which outperforms its inconsistent counterpart in terms of both perception and distortion metrics, thereby effectively pushing the Pareto-frontier toward the optimum. Our proposed method achieves state-of-the-art results on both evaluation criteria, showcasing its superiority over existing methods. Code is open-sourced [here](https://github.com/HJ-harry/CDDB).

Recent advancements in vision backbones have significantly improved their performance by simultaneously modeling images’ local and global contexts. However, the bidirectional interaction between these two contexts has not been well explored and exploited, which is important in the human visual system. This paper proposes a **F**ully **A**daptive **S**elf-**A**ttention (FASA) mechanism for vision transformer to model the local and global information as well as the bidirectional interaction between them in context-aware ways. Specifically, FASA employs self-modulated convolutions to adaptively extract local representation while utilizing self-attention in down-sampled space to extract global representation. Subsequently, it conducts a bidirectional adaptation process between local and global representation to model their interaction. In addition, we introduce a fine-grained downsampling strategy to enhance the down-sampled self-attention mechanism for finer-grained global perception capability. Based on FASA, we develop a family of lightweight vision backbones, **F**ully **A**daptive **T**ransformer (FAT) family. Extensive experiments on multiple vision tasks demonstrate that FAT achieves impressive performance. Notably, FAT accomplishes a **77.6%** accuracy on ImageNet-1K using only **4.5M** parameters and **0.7G** FLOPs, which surpasses the most advanced ConvNets and Transformers with similar model size and computational costs. Moreover, our model exhibits faster speed on modern GPU compared to other models.

Federated learning (FL) has emerged as an enabling framework for communication-efficient decentralized training. We study three broadly applicable problem classes in FL: (i) Nondifferentiable nonconvex federated optimization; (ii) Federated bilevel optimization; (iii) Federated minimax problems. Notably, in an implicit sense, both (ii) and (iii) are instances of (i). However, the hierarchical problems in (ii) and (iii) are often complicated by the absence of a closed-form expression for the implicit objective function. Unfortunately, research on these problems has been limited and afflicted by reliance on strong assumptions, including the need for differentiability and L-smoothness of the implicit function. We address this shortcoming by making the following contributions. In (i), by leveraging convolution-based smoothing and Clarke’s subdifferential calculus, we devise a randomized smoothing-enabled zeroth-order FL method and derive communication and iteration complexity guarantees for computing an approximate Clarke stationary point. To contend with (ii) and (iii), we devise a unified randomized implicit zeroth-order FL framework, equipped with explicit communication and iteration complexities. Importantly, our method utilizes delays during local steps to skip making calls to the inexact lower-level FL oracle. This results in significant reduction in communication overhead when addressing hierarchical problems. We empirically validate the theory on nonsmooth and hierarchical ML problems.

Protein-ligand binding prediction is a fundamental problem in AI-driven drug discovery. Previous work focused on supervised learning methods for small molecules where binding affinity data is abundant, but it is hard to apply the same strategy to other ligand classes like antibodies where labelled data is limited. In this paper, we explore unsupervised approaches and reformulate binding energy prediction as a generative modeling task. Specifically, we train an energy-based model on a set of unlabelled protein-ligand complexes using SE(3) denoising score matching (DSM) and interpret its log-likelihood as binding affinity. Our key contribution is a new equivariant rotation prediction network called Neural Euler's Rotation Equations (NERE) for SE(3) DSM. It predicts a rotation by modeling the force and torque between protein and ligand atoms, where the force is defined as the gradient of an energy function with respect to atom coordinates. Using two protein-ligand and antibody-antigen binding affinity prediction benchmarks, we show that NERE outperforms all unsupervised baselines (physics-based potentials and protein language models) in both cases and surpasses supervised baselines in the antibody case.

On-device learning faces memory constraints when optimizing or fine-tuning on edge devices with limited resources. Current techniques for training deep models on edge devices rely heavily on backpropagation. However, its high memory usage calls for a reassessment of its dominance. In this paper, we propose forward gradient descent (FGD) as a potential solution to overcome the memory capacity limitation in on-device learning. However, FGD's dependencies across layers hinder parallel computation and can lead to inefficient resource utilization. To mitigate this limitation, we propose AsyncFGD, an asynchronous framework that decouples dependencies, utilizes module-wise stale parameters, and maximizes parallel computation. We demonstrate its convergence to critical points through rigorous theoretical analysis. Empirical evaluations conducted on NVIDIA's AGX Orin, a popular embedded device, show that AsyncFGD reduces memory consumption and enhances hardware efficiency, offering a novel approach to on-device learning.

U-Nets are a go-to neural architecture across numerous tasks for continuous signals on a square such as images and Partial Differential Equations (PDE), however their design and architecture is understudied. In this paper, we provide a framework for designing and analysing general U-Net architectures. We present theoretical results which characterise the role of the encoder and decoder in a U-Net, their high-resolution scaling limits and their conjugacy to ResNets via preconditioning. We propose Multi-ResNets, U-Nets with a simplified, wavelet-based encoder without learnable parameters. Further, we show how to design novel U-Net architectures which encode function constraints, natural bases, or the geometry of the data. In diffusion models, our framework enables us to identify that high-frequency information is dominated by noise exponentially faster, and show how U-Nets with average pooling exploit this. In our experiments, we demonstrate how Multi-ResNets achieve competitive and often superior performance compared to classical U-Nets in image segmentation, PDE surrogate modelling, and generative modelling with diffusion models. Our U-Net framework paves the way to study the theoretical properties of U-Nets and design natural, scalable neural architectures for a multitude of problems beyond the square.

Climate models have been key for assessing the impact of climate change and simulating future climate scenarios. The machine learning (ML) community has taken an increased interest in supporting climate scientists’ efforts on various tasks such as climate model emulation, downscaling, and prediction tasks. Many of those tasks have been addressed on datasets created with single climate models. However, both the climate science and ML communities have suggested that to address those tasks at scale, we need large, consistent, and ML-ready climate model datasets. Here, we introduce ClimateSet, a dataset containing the inputs and outputs of 36 climate models from the Input4MIPs and CMIP6 archives. In addition, we provide a modular dataset pipeline for retrieving and preprocessing additional climate models and scenarios. We showcase the potential of our dataset by using it as a benchmark for ML-based climate model emulation. We gain new insights about the performance and generalization capabilities of the different ML models by analyzing their performance across different climate models. Furthermore, the dataset can be used to train an ML emulator on several climate models instead of just one. Such a “super-emulator” can quickly project new climate change scenarios, complementing existing scenarios already provided to policymakers. We believe ClimateSet will create the basis needed for the ML community to tackle climate-related tasks at scale.

We revisit the problem of learning in two-player zero-sum Markov games, focusing on developing an algorithm that is *uncoupled*, *convergent*, and *rational*, with non-asymptotic convergence rates to Nash equilibrium. We start from the case of stateless matrix game with bandit feedback as a warm-up, showing an $\tilde{\mathcal{O}}(t^{-\frac{1}{8}})$ last-iterate convergence rate. To the best of our knowledge, this is the first result that obtains finite last-iterate convergence rate given access to only bandit feedback. We extend our result to the case of irreducible Markov games, providing a last-iterate convergence rate of $\tilde{\mathcal{O}}(t^{-\frac{1}{9+\varepsilon}})$ for any $\varepsilon>0$. Finally, we study Markov games without any assumptions on the dynamics, and show a *path convergence* rate, a new notion of convergence we defined, of $\tilde{\mathcal{O}}(t^{-\frac{1}{10}})$. Our algorithm removes the synchronization and prior knowledge requirement of Wei et al. (2021), which pursued the same goals as us for irreducible Markov games. Our algorithm is related to Chen et al. (2021) and Cen et al. (2021)'s and also builds on the entropy regularization technique. However, we remove their requirement of communications on the entropy values, making our algorithm entirely uncoupled.

The signaling capacity of a neural population depends on the scale and orientation of its covariance across trials. Estimating this "noise" covariance is challenging and is thought to require a large number of stereotyped trials. New approaches are therefore needed to interrogate the structure of neural noise across rich, naturalistic behaviors and sensory experiences, with few trials per condition. Here, we exploit the fact that conditions are smoothly parameterized in many experiments and leverage Wishart process models to pool statistical power from trials in neighboring conditions. We demonstrate that these models perform favorably on experimental data from the mouse visual cortex and monkey motor cortex relative to standard covariance estimators. Moreover, they produce smooth estimates of covariance as a function of stimulus parameters, enabling estimates of noise correlations in entirely unseen conditions as well as continuous estimates of Fisher information—a commonly used measure of signal fidelity. Together, our results suggest that Wishart processes are broadly applicable tools for quantification and uncertainty estimation of noise correlations in trial-limited regimes, paving the way toward understanding the role of noise in complex neural computations and behavior.

We propose the Quantization Model of neural scaling laws, explaining both the observed power law dropoff of loss with model and data size, and also the sudden emergence of new capabilities with scale. We derive this model from what we call the Quantization Hypothesis, where network knowledge and skills are "quantized" into discrete chunks (quanta). We show that when quanta are learned in order of decreasing use frequency, then a power law in use frequencies explains observed power law scaling of loss. We validate this prediction on toy datasets, then study how scaling curves decompose for large language models. Using language model gradients, we automatically decompose model behavior into a diverse set of skills (quanta). We tentatively find that the frequency at which these quanta are used in the training distribution roughly follows a power law corresponding with the empirical scaling exponent for language models, a prediction of our theory.

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.