NeurIPS 2024 Papers

As industrial models and designs grow increasingly complex, the demand for optimal control of large-scale dynamical systems has significantly increased. However, traditional methods for optimal control incur significant overhead as problem dimensions grow. In this paper, we introduce an end-to-end quantum algorithm for linear-quadratic control with provable speedups. Our algorithm, based on a policy gradient method, incorporates a novel quantum subroutine for solving the matrix Lyapunov equation. Specifically, we build a *quantum-assisted differentiable simulator* for efficient gradient estimation that is more accurate and robust than classical methods relying on stochastic approximation. Compared to the classical approaches, our method achieves a *super-quadratic* speedup. To the best of our knowledge, this is the first end-to-end quantum application to linear control problems with provable quantum advantage.

Recent progress in Neural Causal Models (NCMs) showcased how identification and partial identification of causal effects can be automatically carried out via training of neural generative models that respect the constraints encoded in a given causal graph [Xia et al. 2022, Balazadeh et al. 2022]. However, formal consistency of these methods has only been proven for the case of discrete variables or only for linear causal models. In this work, we prove the consistency of partial identification via NCMs in a general setting with both continuous and categorical variables. Further, our results highlight the impact of the design of the underlying neural network architecture in terms of depth and connectivity as well as the importance of applying Lipschitz regularization in the training phase. In particular, we provide a counterexample showing that without Lipschitz regularization this method may not be asymptotically consistent. Our results are enabled by new results on the approximability of Structural Causal Models (SCMs) via neural generative models, together with an analysis of the sample complexity of the resulting architectures and how that translates into an error in the constrained optimization problem that defines the partial identification bounds.

Diffusion models excel at generating visually striking content from text but can inadvertently produce undesirable or harmful content when trained on unfiltered internet data. A practical solution is to selectively removing target concepts from the model, but this may impact the remaining concepts. Prior approaches have tried to balance this by introducing a loss term to preserve neutral content or a regularization term to minimize changes in the model parameters, yet resolving this trade-off remains challenging. In this work, we propose to identify and preserving concepts most affected by parameter changes, termed as *adversarial concepts*. This approach ensures stable erasure with minimal impact on the other concepts. We demonstrate the effectiveness of our method using the Stable Diffusion model, showing that it outperforms state-of-the-art erasure methods in eliminating unwanted content while maintaining the integrity of other unrelated elements. Our code is available at \url{https://github.com/tuananhbui89/Erasing-Adversarial-Preservation}.

Volume rendering in neural radiance fields is inherently time-consuming due to the large number of MLP calls on the points sampled per ray. Previous works would address this issue by introducing new neural networks or data structures. In this work, we propose GL-NeRF, a new perspective of computing volume rendering with the Gauss-Laguerre quadrature. GL-NeRF significantly reduces the number of MLP calls needed for volume rendering, introducing no additional data structures or neural networks. The simple formulation makes adopting GL-NeRF in any NeRF model possible. In the paper, we first justify the use of the Gauss-Laguerre quadrature and then demonstrate this plug-and-play attribute by implementing it in two different NeRF models. We show that with a minimal drop in performance, GL-NeRF can significantly reduce the number of MLP calls, showing the potential to speed up any NeRF model. Code can be found in project page https://silongyong.github.io/GL-NeRF_project_page/.

Cross-domain few-shot segmentation (CD-FSS) is proposed to first pre-train the model on a large-scale source-domain dataset, and then transfer the model to data-scarce target-domain datasets for pixel-level segmentation. The significant domain gap between the source and target datasets leads to a sharp decline in the performance of existing few-shot segmentation (FSS) methods in cross-domain scenarios. In this work, we discover an intriguing phenomenon: simply filtering different frequency components for target domains can lead to a significant performance improvement, sometimes even as high as 14% mIoU. Then, we delve into this phenomenon for an interpretation, and find such improvements stem from the reduced inter-channel correlation in feature maps, which benefits CD-FSS with enhanced robustness against domain gaps and larger activated regions for segmentation. Based on this, we propose a lightweight frequency masker, which further reduces channel correlations by an Amplitude-Phase Masker (APM) module and an Adaptive Channel Phase Attention (ACPA) module. Notably, APM introduces only 0.01% additional parameters but improves the average performance by over 10%, and ACPA imports only 2.5% parameters but further improves the performance by over 1.5%, which significantly surpasses the state-of-the-art CD-FSS methods.

Knowledge in materials science is widely dispersed across extensive scientific literature, posing significant challenges for efficient discovery and integration of new materials. Traditional methods, often reliant on costly and time-consuming experimental approaches, further complicate rapid innovation. Addressing these challenges, the integration of artificial intelligence with materials science has opened avenues for accelerating the discovery process, though it also demands precise annotation, data extraction, and traceability of information. To tackle these issues, this article introduces the Materials Knowledge Graph (MKG), which utilizes advanced natural language processing techniques, integrated with large language models to extract and systematically organize a decade's worth of high-quality research into structured triples, contains 162,605 nodes and 731,772 edges. MKG categorizes information into comprehensive labels such as Name, Formula, and Application, structured around a meticulously designed ontology, thus enhancing data usability and integration. By implementing network-based algorithms, MKG not only facilitates efficient link prediction but also significantly reduces reliance on traditional experimental methods. This structured approach not only streamlines materials research but also lays the groundwork for more sophisticated materials knowledge graphs.

Monocular depth estimation (MDE) is fundamental for deriving 3D scene structures from 2D images. While state-of-the-art monocular relative depth estimation (MRDE) excels in estimating relative depths for in-the-wild images, current monocular metric depth estimation (MMDE) approaches still face challenges in handling unseen scenes. Since MMDE can be viewed as the composition of MRDE and metric scale recovery, we attribute this difficulty to scene dependency, where MMDE models rely on scenes observed during supervised training for predicting scene scales during inference. To address this issue, we propose to use humans as landmarks for distilling scene-independent metric scale priors from generative painting models. Our approach, Metric from Human (MfH), bridges from generalizable MRDE to zero-shot MMDE in a generate-and-estimate manner. Specifically, MfH generates humans on the input image with generative painting and estimates human dimensions with an off-the-shelf human mesh recovery (HMR) model. Based on MRDE predictions, it propagates the metric information from painted humans to the contexts, resulting in metric depth estimations for the original input. Through this annotation-free test-time adaptation, MfH achieves superior zero-shot performance in MMDE, demonstrating its strong generalization ability.

Pre-trained models produce strong generic representations that can be adapted via fine-tuning on specialised datasets. The learned weight difference relative to the pre-trained model, known as a task vector, characterises the direction and stride of fine-tuning that enables the model to capture these specialised representations. The significance of task vectors is such that simple arithmetic operations on them can be used to combine diverse representations from different domains. This paper builds on these properties of task vectors and aims to answer (1) whether components of task vectors, particularly parameter blocks, exhibit similar characteristics, and (2) how such blocks can be used to enhance knowledge composition and transfer. To this end, we introduce aTLAS, an algorithm that linearly combines parameter blocks with different learned coefficients, resulting in anisotropic scaling at the task vector level. We show that such linear combinations explicitly exploit the low intrinsic dimensionality of pre-trained models, with only a few coefficients being the learnable parameters. Furthermore, composition of parameter blocks enables modular learning that effectively leverages the already learned representations, thereby reducing the dependency on large amounts of data. We demonstrate the effectiveness of our method in task arithmetic, few-shot recognition and test-time adaptation, with supervised or unsupervised objectives. In particular, we show that (1) learned anisotropic scaling allows task vectors to be more disentangled, causing less interference in composition; (2) task vector composition excels with scarce or no labelled data and is less prone to domain shift, thus leading to better generalisability; (3) mixing the most informative parameter blocks across different task vectors prior to training can reduce the memory footprint and improve the flexibility of knowledge transfer. Moreover, we show the potential of aTLAS as a parameter-efficient fine-tuning method, particularly with less data, and demonstrate that it can be easily scaled up for higher performance.

The design of interpretable deep learning models working in relational domains poses an open challenge: interpretable deep learning methods, such as Concept Bottleneck Models (CBMs), are not designed to solve relational problems, while relational deep learning models, such as Graph Neural Networks (GNNs), are not as interpretable as CBMs. To overcome these limitations, we propose Relational Concept Bottleneck Models (R-CBMs), a family of relational deep learning methods providing interpretable task predictions. As special cases, we show that R-CBMs are capable of both representing standard CBMs and message passing GNNs. To evaluate the effectiveness and versatility of these models, we designed a class of experimental problems, ranging from image classification to link prediction in knowledge graphs. In particular we show that R-CBMs (i) match generalization performance of existing relational black-boxes, (ii) support the generation of quantified concept-based explanations, (iii) effectively respond to test-time interventions, and (iv) withstand demanding settings including out-of-distribution scenarios, limited training data regimes, and scarce concept supervisions.

Distributed learning has emerged as a leading paradigm for training large machine learning models. However, in real-world scenarios, participants may be unreliable or malicious, posing a significant challenge to the integrity and accuracy of the trained models. Byzantine fault tolerance mechanisms have been proposed to address these issues, but they often assume full participation from all clients, which is not always practical due to the unavailability of some clients or communication constraints. In our work, we propose the first distributed method with client sampling and provable tolerance to Byzantine workers. The key idea behind the developed method is the use of gradient clipping to control stochastic gradient differences in recursive variance reduction. This allows us to bound the potential harm caused by Byzantine workers, even during iterations when all sampled clients are Byzantine. Furthermore, we incorporate communication compression into the method to enhance communication efficiency. Under general assumptions, we prove convergence rates for the proposed method that match the existing state-of-the-art (SOTA) theoretical results. We also propose a heuristic on how to adjust any Byzantine-robust method to a partial participation scenario via clipping.

Federated learning has become a pivotal distributed learning paradigm, involving collaborative model updates across multiple nodes with private data. However, handling non-i.i.d. (not identically and independently distributed) data and ensuring model consistency across heterogeneous environments present significant challenges. These challenges often lead to model performance degradation and increased difficulty in achieving effective communication among participant models. In this work, we propose Confusion-Resistant Federated Learning via Consistent Diffusion (CRFed), a novel framework designed to address these issues. Our approach introduces a new diffusion-based data harmonization mechanism that includes data augmentation, noise injection, and iterative denoising to ensure consistent model updates across non-i.i.d. data distributions. This mechanism aims to reduce data distribution disparities among participating nodes, enhancing the coordination and consistency of model updates. Moreover, we design a confusion-resistant strategy leveraging an indicator function and adaptive learning rate adjustment to mitigate the adverse effects of data heterogeneity and model inconsistency. Specifically, we calculate importance sampling weights based on the optimal sampling probability, which guides the selection of clients and the sampling of their data, ensuring that model updates are robust and aligned across different nodes. Extensive experiments on benchmark datasets, including MNIST, FashionMNIST, CIFAR-10, CIFAR-100, and NIPD, demonstrate the effectiveness of CRFed in improving accuracy, convergence speed, and overall robustness in federated learning scenarios with severe data heterogeneity.

Transformer models have gained significant attention due to their power in machine learning tasks. Their extensive deployment has raised concerns about the potential leakage of sensitive information during inference. However, when being applied to Transformers, existing approaches based on secure two-party computation (2PC) bring about efficiency limitations in two folds: (1) resource-intensive matrix multiplications in linear layers, and (2) complex non-linear activation functions like $\mathsf{GELU}$ and $\mathsf{Softmax}$. This work presents a new two-party inference framework $\mathsf{Nimbus}$ for Transformer models. Specifically, we propose a new 2PC paradigm to securely compute matrix multiplications based on an outer-product insight, which achieves $2.9\times \sim 12.5\times$ performance improvements compared to the state-of-the-art (SOTA) protocol. Furthermore, through a new observation of utilizing the input distribution, we propose an approach of low-degree polynomial approximation for $\mathsf{GELU}$ and $\mathsf{Softmax}$, which improves the performance of the SOTA polynomial approximation by $2.9\times \sim 4.0\times$, where the average accuracy loss of our approach is 0.08\% compared to the non-2PC inference without privacy. Compared with the SOTA two-party inference, $\mathsf{Nimbus}$ improves the end-to-end performance of $BERT_{base}$ inference by $2.7\times \sim 4.7\times$ across different network settings.

Test-time adaptation (TTA) is the most realistic methodology for adapting deep learning models to the real world using only unlabeled data from the target domain. Numerous TTA studies in deep learning have aimed at minimizing entropy. However, this necessitates forward/backward processes across the entire model and is limited by the incapability to fully leverage data based solely on entropy. This study presents a groundbreaking TTA solution that involves a departure from the conventional focus on minimizing entropy. Our innovative approach uniquely remodels the stem layer (i.e., the first layer) to emphasize minimizing a new learning criterion, namely, uncertainty. This method requires minimal involvement of the model's backbone, with only the stem layer participating in the TTA process. This approach significantly reduces the memory required for training and enables rapid adaptation to the target domain with minimal parameter updates. Moreover, to maximize data leveraging, the stem layer applies a discrete wavelet transform to the input features. It extracts multi-frequency domains and focuses on minimizing their individual uncertainties. The proposed method integrated into ResNet-26 and ResNet-50 models demonstrates its robustness by achieving outstanding TTA performance while using the least amount of memory compared to existing studies on CIFAR-10-C, ImageNet-C, and Cityscapes-C benchmark datasets. The code is available at https://github.com/janus103/L_TTA.

Estimating individualized treatment rules (ITRs) is fundamental in causal inference, particularly for precision medicine applications. Traditional ITR estimation methods rely on inverse probability weighting (IPW) to address confounding factors and $L_{1}$-penalization for simplicity and interpretability. However, IPW can introduce statistical bias without precise propensity score modeling, while $L_1$-penalization makes the objective non-smooth, leading to computational bias and requiring subgradient methods. In this paper, we propose a unified ITR estimation framework formulated as a constrained, weighted, and smooth convex optimization problem. The optimal ITR can be robustly and effectively computed by projected gradient descent. Our comprehensive theoretical analysis reveals that weights that balance the spectrum of a `weighted design matrix' improve both the optimization and likelihood landscapes, yielding improved computational and statistical estimation guarantees. In particular, this is achieved by distributional covariate balancing weights, which are model-free alternatives to IPW. Extensive simulations and applications demonstrate that our framework achieves significant gains in both robustness and effectiveness for ITR learning against existing methods.

It is generally accepted that starting neural networks training with large learning rates (LRs) improves generalization. Following a line of research devoted to understanding this effect, we conduct an empirical study in a controlled setting focusing on two questions: 1) how large an initial LR is required for obtaining optimal quality, and 2) what are the key differences between models trained with different LRs? We discover that only a narrow range of initial LRs slightly above the convergence threshold lead to optimal results after fine-tuning with a small LR or weight averaging. By studying the local geometry of reached minima, we observe that using LRs from this optimal range allows for the optimization to locate a basin that only contains high-quality minima. Additionally, we show that these initial LRs result in a sparse set of learned features, with a clear focus on those most relevant for the task. In contrast, starting training with too small LRs leads to unstable minima and attempts to learn all features simultaneously, resulting in poor generalization. Conversely, using initial LRs that are too large fails to detect a basin with good solutions and extract meaningful patterns from the data.

A prevailing belief in attack and defense community is that the higher flatness of adversarial examples enables their better cross-model transferability, leading to a growing interest in employing sharpness-aware minimization and its variants. However, the theoretical relationship between the transferability of adversarial examples and their flatness has not been well established, making the belief questionable. To bridge this gap, we embark on a theoretical investigation and, for the first time, derive a theoretical bound for the transferability of adversarial examples with few practical assumptions. Our analysis challenges this belief by demonstrating that the increased flatness of adversarial examples does not necessarily guarantee improved transferability. Moreover, building upon the theoretical analysis, we propose TPA, a Theoretically Provable Attack that optimizes a surrogate of the derived bound to craft adversarial examples. Extensive experiments across widely used benchmark datasets and various real-world applications show that TPA can craft more transferable adversarial examples compared to state-of-the-art baselines. We hope that these results can recalibrate preconceived impressions within the community and facilitate the development of stronger adversarial attack and defense mechanisms.

Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generative Method for Co-crystal Design (GEMCODE), a novel pipeline for automated co-crystal screening based on the hybridization of deep generative models and evolutionary optimization for broader exploration of the target chemical space. GEMCODE enables fast *de novo* co-crystal design with target tabletability profiles, which is crucial for the development of pharmaceuticals. With a series of experimental studies highlighting validation and discovery cases, we show that GEMCODE is effective even under realistic computational constraints. Furthermore, we explore the potential of language models in generating co-crystals. Finally, we present numerous previously unknown co-crystals predicted by GEMCODE and discuss its potential in accelerating drug development.

In safety-critical applications, machine learning models should generalize well under worst-case distribution shifts, that is, have a small robust risk. Invariance-based algorithms can provably take advantage of structural assumptions on the shifts when the training distributions are heterogeneous enough to identify the robust risk. However, in practice, such identifiability conditions are rarely satisfied – a scenario so far underexplored in the theoretical literature. In this paper, we aim to fill the gap and propose to study the more general setting of partially identifiable robustness. In particular, we define a new risk measure, the identifiable robust risk, and its corresponding (population) minimax quantity that is an algorithm-independent measure for the best achievable robustness under partial identifiability. We introduce these concepts broadly, and then study them within the framework of linear structural causal models for concreteness of the presentation. We use the introduced minimax quantity to show how previous approaches provably achieve suboptimal robustness in the partially identifiable case. We confirm our findings through empirical simulations and real-world experiments and demonstrate how the test error of existing robustness methods grows increasingly suboptimal as the proportion of previously unseen test directions increases.

Temporal Domain Generalization (TDG) addresses the challenge of training predictive models under temporally varying data distributions. Traditional TDG approaches typically focus on domain data collected at fixed, discrete time intervals, which limits their capability to capture the inherent dynamics within continuous-evolving and irregularly-observed temporal domains. To overcome this, this work formalizes the concept of Continuous Temporal Domain Generalization (CTDG), where domain data are derived from continuous times and are collected at arbitrary times. CTDG tackles critical challenges including: 1) Characterizing the continuous dynamics of both data and models, 2) Learning complex high-dimensional nonlinear dynamics, and 3) Optimizing and controlling the generalization across continuous temporal domains. To address them, we propose a Koopman operator-driven continuous temporal domain generalization (Koodos) framework. We formulate the problem within a continuous dynamic system and leverage the Koopman theory to learn the underlying dynamics; the framework is further enhanced with a comprehensive optimization strategy equipped with analysis and control driven by prior knowledge of the dynamics patterns. Extensive experiments demonstrate the effectiveness and efficiency of our approach. The code can be found at: https://github.com/Zekun-Cai/Koodos.