NeurIPS 2024 论文列表

With the arrival of the Noisy Intermediate-Scale Quantum (NISQ) era, Variational Quantum Algorithms (VQAs) have emerged to obtain possible quantum advantage. In particular, how to effectively incorporate hard constraints in VQAs remains a critical and open question. In this paper, we manage to combine the Hamming Weight Preserving ansatz with a topological-aware parity check on physical qubits to enforce error mitigation and further hard constraints. We demonstrate the combination significantly outperforms peer VQA methods on both quantum chemistry problems and constrained combinatorial optimization problems e.g. Quadratic Assignment Problem. Intensive experimental results on both simulators and superconducting quantum processors are provided to verify that the combination of HWP ansatz with parity check is among the most promising candidates to demonstrate quantum advantages in the NISQ era to solve more realistic problems.

Disease grading is a crucial task in medical image analysis. Due to the continuous progression of diseases, i.e., the variability within the same level and the similarity between adjacent stages, accurate grading is highly challenging. Furthermore, in real-world scenarios, models trained on limited source domain datasets should also be capable of handling data from unseen target domains. Due to the cross-domain variants, the feature distribution between source and unseen target domains can be dramatically different, leading to a substantial decrease in model performance. To address these challenges in cross-domain disease grading, we propose a Severity-aware Recurrent Modeling (Samba) method in this paper. As the core objective of most staging tasks is to identify the most severe lesions, which may only occupy a small portion of the image, we propose to encode image patches in a sequential and recurrent manner. Specifically, a state space model is tailored to store and transport the severity information by hidden states. Moreover, to mitigate the impact of cross-domain variants, an Expectation-Maximization (EM) based state recalibration mechanism is designed to map the patch embeddings into a more compact space. We model the feature distributions of different lesions through the Gaussian Mixture Model (GMM) and reconstruct the intermediate features based on learnable severity bases. Extensive experiments show the proposed Samba outperforms the VMamba baseline by an average accuracy of 23.5\%, 5.6\% and 4.1\% on the cross-domain grading of fatigue fracture, breast cancer and diabetic retinopathy, respectively. Source code is available at \url{https://github.com/BiQiWHU/Samba}.

Interactive preference learning systems infer human preferences by presenting queries as pairs of options and collecting binary choices. Although binary choices are simple and widely used, they provide limited information about preference strength. To address this, we leverage human response times, which are inversely related to preference strength, as an additional signal. We propose a computationally efficient method that combines choices and response times to estimate human utility functions, grounded in the EZ diffusion model from psychology. Theoretical and empirical analyses show that for queries with strong preferences, response times complement choices by providing extra information about preference strength, leading to significantly improved utility estimation. We incorporate this estimator into preference-based linear bandits for fixed-budget best-arm identification. Simulations on three real-world datasets demonstrate that using response times significantly accelerates preference learning compared to choice-only approaches. Additional materials, such as code, slides, and talk video, are available at https://shenlirobot.github.io/pages/NeurIPS24.html.

The Segmentation Anything Model (SAM) requires labor-intensive data labeling. We present Unsupervised SAM (UnSAM) for promptable and automatic whole-image segmentation that does not require human annotations. UnSAM utilizes a divide-and-conquer strategy to “discover” the hierarchical structure of visual scenes. We first leverage top-down clustering methods to partition an unlabeled image into instance/semantic level segments. For all pixels within a segment, a bottom-up clustering method is employed to iteratively merge them into larger groups, thereby forming a hierarchical structure. These unsupervised multi-granular masks are then utilized to supervise model training. Evaluated across seven popular datasets, UnSAM achieves competitive results with the supervised counterpart SAM, and surpasses the previous state-of-the-art in unsupervised segmentation by 11% in terms of AR. Moreover, we show that supervised SAM can also benefit from our self-supervised labels. By integrating our unsupervised pseudo masks into SA-1B’s ground-truth masks and training UnSAM with only 1% of SA-1B, a lightly semi-supervised UnSAM can often segment entities overlooked by supervised SAM, exceeding SAM’s AR by over 6.7% and AP by 3.9% on SA-1B.

Community detection is an essential tool for unsupervised data exploration and revealing the organisational structure of networked systems. With a long history in network science, community detection typically relies on objective functions, optimised with custom-tailored search algorithms, but often without leveraging recent advances in deep learning. Recently, first works have started incorporating such objectives into loss functions for deep graph clustering and pooling. We consider the map equation, a popular information-theoretic objective function for unsupervised community detection, and express it in differentiable tensor form for optimisation through gradient descent. Our formulation turns the map equation compatible with any neural network architecture, enables end-to-end learning, incorporates node features, and chooses the optimal number of clusters automatically, all without requiring explicit regularisation. Applied to unsupervised graph clustering tasks, we achieve competitive performance against state-of-the-art deep graph clustering baselines in synthetic and real-world datasets.

Correctly capturing the symmetry transformations of data can lead to efficient models with strong generalization capabilities, though methods incorporating symmetries often require prior knowledge. While recent advancements have been made in learning those symmetries directly from the dataset, most of this work has focused on the discriminative setting. In this paper, we take inspiration from group theoretic ideas to construct a generative model that explicitly aims to capture the data's approximate symmetries. This results in a model that, given a prespecified broad set of possible symmetries, learns to what extent, if at all, those symmetries are actually present. Our model can be seen as a generative process for data augmentation. We provide a simple algorithm for learning our generative model and empirically demonstrate its ability to capture symmetries under affine and color transformations, in an interpretable way. Combining our symmetry model with standard generative models results in higher marginal test-log-likelihoods and improved data efficiency.

In this paper, we focus on simple bilevel optimization problems, where we minimize a convex smooth objective function over the optimal solution set of another convex smooth constrained optimization problem. We present a novel bilevel optimization method that locally approximates the solution set of the lower-level problem using a cutting plane approach and employs an accelerated gradient-based update to reduce the upper-level objective function over the approximated solution set. We measure the performance of our method in terms of suboptimality and infeasibility errors and provide non-asymptotic convergence guarantees for both error criteria. Specifically, when the feasible set is compact, we show that our method requires at most $\mathcal{O}(\max\\{1/\sqrt{\epsilon_{f}}, 1/\epsilon_g\\})$ iterations to find a solution that is $\epsilon_f$-suboptimal and $\epsilon_g$-infeasible. Moreover, under the additional assumption that the lower-level objective satisfies the $r$-th Hölderian error bound, we show that our method achieves an iteration complexity of $\mathcal{O}(\max\\{\epsilon_{f}^{-\frac{2r-1}{2r}},\epsilon_{g}^{-\frac{2r-1}{2r}}\\})$, which matches the optimal complexity of single-level convex constrained optimization when $r=1$.

We study truthful mechanisms for approximating the Maximin-Share (MMS) allocation of agents with additive valuations for indivisible goods. Algorithmically, constant factor approximations exist for the problem for any number of agents. When adding incentives to the mix, a jarring result by Amanatidis, Birmpas, Christodoulou, and Markakis [EC 2017] shows that the best possible approximation for two agents and $m$ items is $\lfloor \frac{m}{2} \rfloor$. We adopt a learning-augmented framework to investigate what is possible when some prediction on the input is given. For two agents, we give a truthful mechanism that takes agents' ordering over items as prediction. When the prediction is accurate, we give a $2$-approximation to the MMS (consistency), and when the prediction is off, we still get an $\lceil \frac{m}{2} \rceil$-approximation to the MMS (robustness). We further show that the mechanism's performance degrades gracefully in the number of ``mistakes" in the prediction; i.e., we interpolate (up to constant factors) between the two extremes: when there are no mistakes, and when there is a maximum number of mistakes. We also show an impossibility result on the obtainable consistency for mechanisms with finite robustness. For the general case of $n\ge 2$ agents, we give a 2-approximation mechanism for accurate predictions, with relaxed fallback guarantees. Finally, we give experimental results which illustrate when different components of our framework, made to insure consistency and robustness, come into play.

Recent successes in natural language processing have led to the proliferation of large language models (LLMs) by multiple providers. Each LLM offering has different inference accuracy, monetary cost, and latency, and their accuracy further depends on the exact wording of the question (i.e., the specific prompt). At the same time, users often have a limit on monetary budget and latency to answer all their questions, and they do not know which LLMs to choose for each question to meet their accuracy and long term budget requirements. To navigate this rich design space, we propose TREACLE (Thrifty Reasoning via Context-Aware LLM and Prompt Selection), a reinforcement learning policy that jointly selects the model and prompting scheme while respecting the user's monetary cost and latency constraints. TREACLE uses the problem context, including question text embeddings (reflecting the type or difficulty of a query) and the response history (reflecting the consistency of previous responses) to make smart decisions. Our evaluations on standard reasoning datasets (GSM8K, CSQA, and LLC) with various LLMs and prompts show that TREACLE enables cost savings of up to 85% compared to baselines, while maintaining high accuracy. Importantly, it provides the user with the ability to gracefully trade off accuracy for cost.

Private data analysis faces a significant challenge known as the curse of dimensionality, leading to increased costs. However, many datasets possess an inherent low-dimensional structure. For instance, during optimization via gradient descent, the gradients frequently reside near a low-dimensional subspace. If the low-dimensional structure could be privately identified using a small amount of points, we could avoid paying for the high ambient dimension. On the negative side, Dwork, Talwar, Thakurta, and Zhang (STOC 2014) proved that privately estimating subspaces, in general, requires an amount of points that has a polynomial dependency on the dimension. However, their bounds do not rule out the possibility to reduce the number of points for "easy" instances. Yet, providing a measure that captures how much a given dataset is "easy" for this task turns out to be challenging, and was not properly addressed in prior works. Inspired by the work of Singhal and Steinke (NeurIPS 2021), we provide the first measures that quantify "easiness" as a function of multiplicative singular-value gaps in the input dataset, and support them with new upper and lower bounds. In particular, our results determine the first types of gaps that are sufficient and necessary for estimating a subspace with an amount of points that is independent of the dimension. Furthermore, we realize our upper bounds using a practical algorithm and demonstrate its advantage in high-dimensional regimes compared to prior approaches.

In this paper, we introduce a novel variation of multi-armed bandits called bandits with ranking feedback. Unlike traditional bandits, this variation provides feedback to the learner that allows them to rank the arms based on previous pulls, without quantifying numerically the difference in performance. This type of feedback is well-suited for scenarios where the arms' values cannot be precisely measured using metrics such as monetary scores, probabilities, or occurrences. Common examples include human preferences in matchmaking problems. Furthermore, its investigation answers the theoretical question on how numerical rewards are crucial in bandit settings. In particular, we study the problem of designing no-regret algorithms with ranking feedback both in the stochastic and adversarial settings. We show that, with stochastic rewards, differently from what happens with non-ranking feedback, no algorithm can suffer a logarithmic regret in the time horizon $T$ in the instance-dependent case. Furthermore, we provide two algorithms. The first, namely DREE, guarantees a superlogarithmic regret in $T$ in the instance-dependent case thus matching our lower bound, while the second, namely R-LPE, guarantees a regret of $\mathcal{\widetilde O}(\sqrt{T})$ in the instance-independent case. Remarkably, we show that no algorithm can have an optimal regret bound in both instance-dependent and instance-independent cases. Finally, we prove that no algorithm can achieve a sublinear regret when the rewards are adversarial.

While traditional federated learning (FL) typically focuses on a star topology where clients are directly connected to a central server, real-world distributed systems often exhibit hierarchical architectures. Hierarchical FL (HFL) has emerged as a promising solution to bridge this gap, leveraging aggregation points at multiple levels of the system. However, existing algorithms for HFL encounter challenges in dealing with multi-timescale model drift, i.e., model drift occurring across hierarchical levels of data heterogeneity. In this paper, we propose a multi-timescale gradient correction (MTGC) methodology to resolve this issue. Our key idea is to introduce distinct control variables to (i) correct the client gradient towards the group gradient, i.e., to reduce client model drift caused by local updates based on individual datasets, and (ii) correct the group gradient towards the global gradient, i.e., to reduce group model drift caused by FL over clients within the group. We analytically characterize the convergence behavior of MTGC under general non-convex settings, overcoming challenges associated with couplings between correction terms. We show that our convergence bound is immune to the extent of data heterogeneity, confirming the stability of the proposed algorithm against multi-level non-i.i.d. data. Through extensive experiments on various datasets and models, we validate the effectiveness of MTGC in diverse HFL settings. The code for this project is available at https://github.com/wenzhifang/MTGC.

The ability to conduct interventions plays a pivotal role in learning causal relationships among variables, thus facilitating applications across diverse scientific disciplines such as genomics, economics, and machine learning. However, in many instances within these applications, the process of generating interventional data is subject to noise: rather than data being sampled directly from the intended interventional distribution, interventions often yield data sampled from a blend of both intended and unintended interventional distributions. We consider the fundamental challenge of disentangling mixed interventional and observational data within linear Structural Equation Models (SEMs) with Gaussian additive noise without the knowledge of the true causal graph. We demonstrate that conducting interventions, whether do or soft, yields distributions with sufficient diversity and properties conducive to efficiently recovering each component within the mixture. Furthermore, we establish that the sample complexity required to disentangle mixed data inversely correlates with the extent of change induced by an intervention in the equations governing the affected variable values. As a result, the causal graph can be identified up to its interventional Markov Equivalence Class, similar to scenarios where no noise influences the generation of interventional data. We further support our theoretical findings by conducting simulations wherein we perform causal discovery from such mixed data.

Reducing parameter redundancies in neural network architectures is crucial for achieving feasible computational and memory requirements during train and inference of large networks. Given its easy implementation and flexibility, one promising approach is layer factorization, which reshapes weight tensors into a matrix format and parameterizes it as the product of two rank-r matrices. However, this family of approaches often requires an initial full-model warm-up phase, prior knowledge of a feasible rank, and it is sensitive to parameter initialization. In this work, we introduce a novel approach to train the factors of a Tucker decomposition of the weight tensors. Our training proposal proves to be optimal in locally approximating the original unfactorized dynamics and stable for the initialization. Furthermore, the rank of each mode is dynamically updated during training. We provide a theoretical analysis of the algorithm, showing convergence, approximation and local descent guarantees. The method's performance is further illustrated through a variety of experiments, showing remarkable training compression rates and comparable or even better performance than the full baseline and alternative layer factorization strategies.

Text-to-image diffusion models have made significant progress in generating naturalistic images from textual inputs, and demonstrate the capacity to learn and represent complex visual-semantic relationships. While these diffusion models have achieved remarkable success, the underlying mechanisms driving their performance are not yet fully accounted for, with many unanswered questions surrounding what they learn, how they represent visual-semantic relationships, and why they sometimes fail to generalize. Our work presents Diffusion Partial Information Decomposition (DiffusionPID), a novel technique that applies information-theoretic principles to decompose the input text prompt into its elementary components, enabling a detailed examination of how individual tokens and their interactions shape the generated image. We introduce a formal approach to analyze the uniqueness, redundancy, and synergy terms by applying PID to the denoising model at both the image and pixel level. This approach enables us to characterize how individual tokens and their interactions affect the model output. We first present a fine-grained analysis of characteristics utilized by the model to uniquely localize specific concepts, we then apply our approach in bias analysis and show it can recover gender and ethnicity biases. Finally, we use our method to visually characterize word ambiguity and similarity from the model’s perspective and illustrate the efficacy of our method for prompt intervention. Our results show that PID is a potent tool for evaluating and diagnosing text-to-image diffusion models. Link to project page: https://rbz-99.github.io/Diffusion-PID/.

We analyze the error rates of the Hamiltonian Monte Carlo algorithm with leapfrog integrator for Bayesian neural network inference. We show that due to the non-differentiability of activation functions in the ReLU family, leapfrog HMC for networks with these activation functions has a large local error rate of $\Omega(\epsilon)$ rather than the classical error rate of $\mathcal{O}(\epsilon^3)$. This leads to a higher rejection rate of the proposals, making the method inefficient. We then verify our theoretical findings through empirical simulations as well as experiments on a real-world dataset that highlight the inefficiency of HMC inference on ReLU-based neural networks compared to analytical networks.

Weather forecasting is a fundamental problem for anticipating and mitigating the impacts of climate change. Recently, data-driven approaches for weather forecasting based on deep learning have shown great promise, achieving accuracies that are competitive with operational systems. However, those methods often employ complex, customized architectures without sufficient ablation analysis, making it difficult to understand what truly contributes to their success. Here we introduce Stormer, a simple transformer model that achieves state-of-the art performance on weather forecasting with minimal changes to the standard transformer backbone. We identify the key components of Stormer through careful empirical analyses, including weather-specific embedding, randomized dynamics forecast, and pressure-weighted loss. At the core of Stormer is a randomized forecasting objective that trains the model to forecast the weather dynamics over varying time intervals. During inference, this allows us to produce multiple forecasts for a target lead time and combine them to obtain better forecast accuracy. On WeatherBench 2, Stormer performs competitively at short to medium-range forecasts and outperforms current methods beyond 7 days, while requiring orders-of-magnitude less training data and compute. Additionally, we demonstrate Stormer’s favorable scaling properties, showing consistent improvements in forecast accuracy with increases in model size and training tokens. Code and checkpoints are available at https://github.com/tung-nd/stormer.

Considerable research efforts have recently been made to show that a random neural network $N$ contains subnetworks capable of accurately approximating any given neural network that is sufficiently smaller than $N$, without any training. This line of research, known as the Strong Lottery Ticket Hypothesis (SLTH), was originally motivated by the weaker Lottery Ticket Hypothesis, which states that a sufficiently large random neural network $N$ contains sparse subnetworks that can be trained efficiently to achieve performance comparable to that of training the entire network $N$. Despite its original motivation, results on the SLTH have so far not provided any guarantee on the size of subnetworks. Such limitation is due to the nature of the main technical tool leveraged by these results, the Random Subset Sum (RSS) Problem. Informally, the RSS Problem asks how large a random i.i.d. sample $\Omega$ should be so that we are able to approximate any number in $[-1,1]$, up to an error of $ \epsilon$, as the sum of a suitable subset of $\Omega$. We provide the first proof of the SLTH in classical settings, such as dense and equivariant networks, with guarantees on the sparsity of the subnetworks. Central to our results, is the proof of an essentially tight bound on the Random Fixed-Size Subset Sum Problem (RFSS), a variant of the RSS Problem in which we only ask for subsets of a given size, which is of independent interest.

Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and a comprehensive understanding of the vast chemical space are of great importance to molecular science and applications in drug design and materials discovery. In this paper, we propose a new framework, ChemFlow, to traverse chemical space through navigating the latent space learned by molecule generative models through flows. We introduce a dynamical system perspective that formulates the problem as learning a vector field that transports the mass of the molecular distribution to the region with desired molecular properties or structure diversity. Under this framework, we unify previous approaches on molecule latent space traversal and optimization and propose alternative competing methods incorporating different physical priors. We validate the efficacy of ChemFlow on molecule manipulation and single- and multi-objective molecule optimization tasks under both supervised and unsupervised molecular discovery settings. Codes and demos are publicly available on GitHub at [https://github.com/garywei944/ChemFlow](https://github.com/garywei944/ChemFlow).