NeurIPS 2024 论文列表

Differential privacy is the dominant standard for formal and quantifiable privacy and has been used in major deployments that impact millions of people. Many differentially private algorithms for query release and synthetic data contain steps that reconstruct answers to queries from answers to other queries that have been measured privately. Reconstruction is an important subproblem for such mechanisms to economize the privacy budget, minimize error on reconstructed answers, and allow for scalability to high-dimensional datasets. In this paper, we introduce a principled and efficient postprocessing method ReM (Residuals-to-Marginals) for reconstructing answers to marginal queries. Our method builds on recent work on efficient mechanisms for marginal query release, based on making measurements using a residual query basis that admits efficient pseudoinversion, which is an important primitive used in reconstruction. An extension GReM-LNN (Gaussian Residuals-to-Marginals with Local Non-negativity) reconstructs marginals under Gaussian noise satisfying consistency and non-negativity, which often reduces error on reconstructed answers. We demonstrate the utility of ReM and GReM-LNN by applying them to improve existing private query answering mechanisms.

Existing graph learning-based cognitive diagnosis (CD) methods have made relatively good results, but their student, exercise, and concept representations are learned and exchanged in an implicit unified graph, which makes the interaction-agnostic exercise and concept representations be learned poorly, failing to provide high robustness against noise in students' interactions. Besides, lower-order exercise latent representations obtained in shallow layers are not well explored when learning the student representation. To tackle the issues, this paper suggests a meta multigraph-assisted disentangled graph learning framework for CD (DisenGCD), which learns three types of representations on three disentangled graphs: student-exercise-concept interaction, exercise-concept relation, and concept dependency graphs, respectively. Specifically, the latter two graphs are first disentangled from the interaction graph. Then, the student representation is learned from the interaction graph by a devised meta multigraph learning module; multiple learnable propagation paths in this module enable current student latent representation to access lower-order exercise latent representations, which can lead to more effective nad robust student representations learned; the exercise and concept representations are learned on the relation and dependency graphs by graph attention modules. Finally, a novel diagnostic function is devised to handle three disentangled representations for prediction. Experiments show better performance and robustness of DisenGCD than state-of-the-art CD methods and demonstrate the effectiveness of the disentangled learning framework and meta multigraph module.The source code is available at https://github.com/BIMK/Intelligent-Education/tree/main/DisenGCD.

Self-attention is the key mechanism of transformers, which are the essential building blocks of modern foundation models. Recent studies have shown that pure self-attention suffers from an increasing degree of rank collapse as depth increases, limiting model expressivity and further utilization of model depth. The existing literature on rank collapse, however, has mostly overlooked other critical components in transformers that may alleviate the rank collapse issue. In this paper, we provide a general analysis of rank collapse under self-attention, taking into account the effects of attention masks and layer normalization (LayerNorm). In particular, we find that although pure masked attention still suffers from exponential collapse to a rank one subspace, sparse or local masked attention can provably slow down the collapse rate. In the case of self-attention with LayerNorm, we first show that for certain classes of value matrices, collapse to a rank one subspace still happens exponentially. However, through construction of nontrivial counterexamples, we then establish that with proper choice of value matrices, a general class of sequences may not converge to a rank one subspace, and the self-attention dynamics with LayerNorm can simultaneously possess a rich set of equilibria with any possible rank between one and full. Our result refutes the previous hypothesis that LayerNorm plays no role in the rank collapse of self-attention and suggests that self-attention with LayerNorm constitutes a much more expressive, versatile nonlinear dynamical system than what was originally thought.

We consider offline imitation learning (IL), which aims to train an agent to imitate from the dataset of expert demonstrations without online interaction with the environment. Behavioral Cloning (BC) has been a simple yet effective approach to offline IL, but it is also well-known to be vulnerable to the covariate shift resulting from the mismatch between the state distributions induced by the learned policy and the expert policy. Moreover, as often occurs in practice, when expert datasets are collected from an arbitrary state distribution instead of a stationary one, these shifts become more pronounced, potentially leading to substantial failures in existing IL methods. Specifically, we focus on covariate shift resulting from arbitrary state data distributions, such as biased data collection or incomplete trajectories, rather than shifts induced by changes in dynamics or noisy expert actions. In this paper, to mitigate the effect of the covariate shifts in BC, we propose DrilDICE, which utilizes a distributionally robust BC objective by employing a stationary distribution correction ratio estimation (DICE) to derive a feasible solution. We evaluate the effectiveness of our method through an extensive set of experiments covering diverse covariate shift scenarios. The results demonstrate the efficacy of the proposed approach in improving the robustness against the shifts, outperforming existing offline IL methods in such scenarios.

Current PEFT methods for LLMs can achieve high quality, efficient training, or scalable serving, but not all three simultaneously. To address this limitation, we investigate sparse fine-tuning and observe a remarkable improvement in generalization ability. Utilizing this key insight, we propose a family of Structured Sparse Fine-Tuning (S${^2}$FT) methods for LLMs, which concurrently achieve state-of-the-art fine-tuning performance, training efficiency, and inference scalability. S${^2}$FT accomplishes this by "selecting sparsely and computing densely". Based on the coupled structures in LLMs, \model selects a few attention heads and channels in the MHA and FFN modules for each Transformer block, respectively. Next, it co-permutes the weight matrices on both sides of all coupled structures to connect the selected subsets in each layer into a dense submatrix. Finally, S${^2}$FT performs in-place gradient updates on all selected submatrices. Through theoretical analyses and empirical results, our method prevents forgetting while simplifying optimization, delivers SOTA performance on both commonsense and arithmetic reasoning with 4.6% and 1.3% average improvements compared to LoRA, and surpasses full FT by 11.5% when generalizing to various domains after instruction tuning. Using our partial back-propagation algorithm, S${^2}$FT saves training memory up to 3$\times$ and improves latency by 1.5-2.7$\times$ compared to full FT, while achieving an average 10\% improvement over LoRA on both metrics. We further demonstrate that the weight updates in S${^2}$FT can be decoupled into adapters, enabling effective fusion, fast switch, and efficient parallelism when serving multiple fine-tuned models.

This paper introduces the Quadratic Quantum Variational Monte Carlo (Q$^2$VMC) algorithm, an innovative algorithm in quantum chemistry that significantly enhances the efficiency and accuracy of solving the Schrödinger equation. Inspired by the discretization of imaginary-time Schrödinger evolution, Q$^2$VMC employs a novel quadratic update mechanism that integrates seamlessly with neural network-based ansatzes. Our extensive experiments showcase Q$^2$VMC's superior performance, achieving faster convergence and lower ground state energies in wavefunction optimization across various molecular systems, without additional computational cost. This study not only advances the field of computational quantum chemistry but also highlights the important role of discretized evolution in variational quantum algorithms, offering a scalable and robust framework for future quantum research.

Mobile devices have become essential enablers for AI applications, particularly in scenarios that require real-time performance. Vision Transformer (ViT) has become a fundamental cornerstone in this regard due to its high accuracy. Recent efforts have been dedicated to developing various transformer architectures that offer im- proved accuracy while reducing the computational requirements. However, existing research primarily focuses on reducing the theoretical computational complexity through methods such as local attention and model pruning, rather than considering realistic performance on mobile hardware. Although these optimizations reduce computational demands, they either introduce additional overheads related to data transformation (e.g., Reshape and Transpose) or irregular computation/data-access patterns. These result in significant overhead on mobile devices due to their limited bandwidth, which even makes the latency worse than vanilla ViT on mobile. In this paper, we present ECP-ViT, a real-time framework that employs the core-periphery principle inspired by the brain functional networks to guide self-attention in ViTs and enable the deployment of ViT models on smartphones. We identify the main bottleneck in transformer structures caused by data transformation and propose a hardware-friendly core-periphery guided self-attention to decrease computation demands. Additionally, we design the system optimizations for intensive data transformation in pruned models. ECP-ViT, with the proposed algorithm-system co-optimizations, achieves a speedup of 4.6× to 26.9× on mobile GPUs across four datasets: STL-10, CIFAR100, TinyImageNet, and ImageNet.

We give a faster algorithm for computing an approximate John ellipsoid around $n$ points in $d$ dimensions. The best known prior algorithms are based on repeatedly computing the leverage scores of the points and reweighting them by these scores (Cohen et al., 2019). We show that this algorithm can be substantially sped up by delaying the computation of high accuracy leverage scores by using sampling, and then later computing multiple batches of high accuracy leverage scores via fast rectangular matrix multiplication. We also give low-space streaming algorithms for John ellipsoids using similar ideas.

Uniformity testing is arguably one of the most fundamental distribution testing problems. Given sample access to an unknown distribution $\mathbf{p}$ on $[n]$, one must decide if $\mathbf{p}$ is uniform or $\varepsilon$-far from uniform (in total variation distance). A long line of work established that uniformity testing has sample complexity $\Theta(\sqrt{n}\varepsilon^{-2})$. However, when the input distribution is neither uniform nor far from uniform, known algorithms may have highly non-replicable behavior. Consequently, if these algorithms are applied in scientific studies, they may lead to contradictory results that erode public trust in science. In this work, we revisit uniformity testing under the framework of algorithmic replicability [STOC '22], requiring the algorithm to be replicable under arbitrary distributions. While replicability typically incurs a $\rho^{-2}$ factor overhead in sample complexity, we obtain a replicable uniformity tester using only $\tilde{O}(\sqrt{n} \varepsilon^{-2} \rho^{-1})$ samples. To our knowledge, this is the first replicable learning algorithm with (nearly) linear dependence on $\rho$. Lastly, we consider a class of ``symmetric" algorithms [FOCS '00] whose outputs are invariant under relabeling of the domain $[n]$, which includes all existing uniformity testers (including ours). For this natural class of algorithms, we prove a nearly matching sample complexity lower bound for replicable uniformity testing.

Riemannian neural networks, which extend deep learning techniques to Riemannian spaces, have gained significant attention in machine learning. To better classify the manifold-valued features, researchers have started extending Euclidean multinomial logistic regression (MLR) into Riemannian manifolds. However, existing approaches suffer from limited applicability due to their strong reliance on specific geometric properties. This paper proposes a framework for designing Riemannian MLR over general geometries, referred to as RMLR. Our framework only requires minimal geometric properties, thus exhibiting broad applicability and enabling its use with a wide range of geometries. Specifically, we showcase our framework on the Symmetric Positive Definite (SPD) manifold and special orthogonal group, i.e., the set of rotation matrices. On the SPD manifold, we develop five families of SPD MLRs under five types of power-deformed metrics. On rotation matrices we propose Lie MLR based on the popular bi-invariant metric. Extensive experiments on different Riemannian backbone networks validate the effectiveness of our framework.

Navigating the vast chemical space of druggable compounds is a formidable challenge in drug discovery, where generative models are increasingly employed to identify viable candidates. Conditional 3D structure-based drug design (3D-SBDD) models, which take into account complex three-dimensional interactions and molecular geometries, are particularly promising. Scaffold hopping is an efficient strategy that facilitates the identification of similar active compounds by strategically modifying the core structure of molecules, effectively narrowing the wide chemical space and enhancing the discovery of drug-like products. However, the practical application of 3D-SBDD generative models is hampered by their slow processing speeds. To address this bottleneck, we introduce TurboHopp, an accelerated pocket-conditioned 3D scaffold hopping model that merges the strategic effectiveness of traditional scaffold hopping with rapid generation capabilities of consistency models. This synergy not only enhances efficiency but also significantly boosts generation speeds, achieving up to 30 times faster inference speed as well as superior generation quality compared to existing diffusion-based models, establishing TurboHopp as a powerful tool in drug discovery. Supported by faster inference speed, we further optimize our model, using Reinforcement Learning for Consistency Models (RLCM), to output desirable molecules. We demonstrate the broad applicability of TurboHopp across multiple drug discovery scenarios, underscoring its potential in diverse molecular settings.The code is provided at https://github.com/orgw/TurboHopp

Multimodal contrastive learning (MCL) has recently demonstrated significant success across various tasks. However, the existing MCL treats all negative samples equally and ignores the potential semantic association with positive samples, which limits the model's ability to achieve fine-grained alignment. In multi-view scenarios, MCL tends to prioritize shared information while neglecting modality-specific unique information across different views, leading to feature suppression and suboptimal performance in downstream tasks. To address these limitations, we propose a novel contrastive framework name *QUEST: Quadruple Multimodal Contrastive Learning with Constraints and Self-Penalization*. In the QUEST framework, we propose quaternion contrastive objectives and orthogonal constraints to extract sufficient unique information. Meanwhile, a shared information-guided penalization is introduced to ensure that shared information does not excessively influence the optimization of unique information. Our method leverages quaternion vector spaces to simultaneously optimize shared and unique information. Experiments on multiple datasets show that our method achieves superior performance in multimodal contrastive learning benchmarks. On public benchmark, our approach achieves state-of-the-art performance, and on synthetic shortcut datasets, we outperform existing baseline methods by an average of 97.95\% on the CLIP model.

Survival prediction often involves estimating the time-to-event distribution from censored datasets. Previous approaches have focused on enhancing discrimination and marginal calibration. In this paper, we highlight the significance of *conditional calibration* for real-world applications – especially its role in individual decision-making. We propose a method based on conformal prediction that uses the model’s predicted individual survival probability at that instance’s observed time. This method effectively improves the model’s marginal and conditional calibration, without compromising discrimination. We provide asymptotic theoretical guarantees for both marginal and conditional calibration and test it extensively across 15 diverse real-world datasets, demonstrating the method’s practical effectiveness and versatility in various settings.

Recent advances in low light image enhancement have been dominated by Retinex-based learning framework, leveraging convolutional neural networks (CNNs) and Transformers. However, the vanilla Retinex theory primarily addresses global illumination degradation and neglects local issues such as noise and blur in dark conditions. Moreover, CNNs and Transformers struggle to capture global degradation due to their limited receptive fields. While state space models (SSMs) have shown promise in the long-sequence modeling, they face challenges in combining local invariants and global context in visual data. In this paper, we introduce MambaLLIE, an implicit Retinex-aware low light enhancer featuring a global-then-local state space design. We first propose a Local-Enhanced State Space Module (LESSM) that incorporates an augmented local bias within a 2D selective scan mechanism, enhancing the original SSMs by preserving local 2D dependency. Additionally, an Implicit Retinex-aware Selective Kernel module (IRSK) dynamically selects features using spatially-varying operations, adapting to varying inputs through an adaptive kernel selection process. Our Global-then-Local State Space Block (GLSSB) integrates LESSM and IRSK with layer normalization (LN) as its core. This design enables MambaLLIE to achieve comprehensive global long-range modeling and flexible local feature aggregation. Extensive experiments demonstrate that MambaLLIE significantly outperforms state-of-the-art CNN and Transformer-based methods. Our code is available at https://github.com/wengjiangwei/MambaLLIE.

Non-monotone constrained submodular maximization plays a crucial role in various machine learning applications. However, existing algorithms often struggle with a trade-off between approximation guarantees and practical efficiency. The current state-of-the-art is a recent $0.401$-approximation algorithm, but its computational complexity makes it highly impractical. The best practical algorithms for the problem only guarantee $1/e$-approximation. In this work, we present a novel algorithm for submodular maximization subject to a cardinality constraint that combines a guarantee of $0.385$-approximation with a low and practical query complexity of $O(n+k^2)$. Furthermore, we evaluate our algorithm's performance through extensive machine learning applications, including Movie Recommendation, Image Summarization, and more. These evaluations demonstrate the efficacy of our approach.

Inverse reinforcement learning (IRL) aims to infer a reward from expert demonstrations, motivated by the idea that the reward, rather than the policy, is the most succinct and transferable description of a task [Ng et al., 2000]. However, the reward corresponding to an optimal policy is not unique, making it unclear if an IRL-learned reward is transferable to new transition laws in the sense that its optimal policy aligns with the optimal policy corresponding to the expert's true reward. Past work has addressed this problem only under the assumption of full access to the expert's policy, guaranteeing transferability when learning from two experts with the same reward but different transition laws that satisfy a specific rank condition [Rolland et al., 2022]. In this work, we show that the conditions developed under full access to the expert's policy cannot guarantee transferability in the more practical scenario where we have access only to demonstrations of the expert. Instead of a binary rank condition, we propose principal angles as a more refined measure of similarity and dissimilarity between transition laws. Based on this, we then establish two key results: 1) a sufficient condition for transferability to any transition laws when learning from at least two experts with sufficiently different transition laws, and 2) a sufficient condition for transferability to local changes in the transition law when learning from a single expert. Furthermore, we also provide a probably approximately correct (PAC) algorithm and an end-to-end analysis for learning transferable rewards from demonstrations of multiple experts.

While fine-tuning pretrained models has become common practice, these models often underperform outside their specific domains. Recently developed model merging techniques enable the direct integration of multiple models, each fine-tuned for distinct tasks, into a single model. This strategy promotes multitasking capabilities without requiring retraining on the original datasets. However, existing methods fall short in addressing potential conflicts and complex correlations between tasks, especially in parameter-level adjustments, posing a challenge in effectively balancing parameter competition across various tasks. This paper introduces an innovative technique named **PCB-Merging** (Parameter Competition Balancing), a *lightweight* and *training-free* technique that adjusts the coefficients of each parameter for effective model merging. PCB-Merging employs intra-balancing to gauge parameter significance within individual tasks and inter-balancing to assess parameter similarities across different tasks. Parameters with low importance scores are dropped, and the remaining ones are rescaled to form the final merged model. We assessed our approach in diverse merging scenarios, including cross-task, cross-domain, and cross-training configurations, as well as out-of-domain generalization. The experimental results reveal that our approach achieves substantial performance enhancements across multiple modalities, domains, model sizes, number of tasks, fine-tuning forms, and large language models, outperforming existing model merging methods.

We aim to understand the optimal PAC sample complexity in multiclass learning. While finiteness of the Daniely-Shalev-Shwartz (DS) dimension has been shown to characterize the PAC learnability of a concept class [Brukhim, Carmon, Dinur, Moran, and Yehudayoff, 2022], there exist polylog factor gaps in the leading term of the sample complexity. In this paper, we reduce the gap in terms of the dependence on the error parameter to a single log factor and also propose two possible routes towards completely resolving the optimal sample complexity, each based on a key open question we formulate: one concerning list learning with bounded list size, the other concerning a new type of shifting for multiclass concept classes. We prove that a positive answer to either of the two questions would completely resolve the optimal sample complexity up to log factors of the DS dimension.

Reinforcement learning (RL) has proven highly effective in addressing complex decision-making and control tasks. However, in most traditional RL algorithms, the policy is typically parameterized as a diagonal Gaussian distribution with learned mean and variance, which constrains their capability to acquire complex policies. In response to this problem, we propose an online RL algorithm termed diffusion actor-critic with entropy regulator (DACER). This algorithm conceptualizes the reverse process of the diffusion model as a novel policy function and leverages the capability of the diffusion model to fit multimodal distributions, thereby enhancing the representational capacity of the policy. Since the distribution of the diffusion policy lacks an analytical expression, its entropy cannot be determined analytically. To mitigate this, we propose a method to estimate the entropy of the diffusion policy utilizing Gaussian mixture model. Building on the estimated entropy, we can learn a parameter $\alpha$ that modulates the degree of exploration and exploitation. Parameter $\alpha$ will be employed to adaptively regulate the variance of the added noise, which is applied to the action output by the diffusion model. Experimental trials on MuJoCo benchmarks and a multimodal task demonstrate that the DACER algorithm achieves state-of-the-art (SOTA) performance in most MuJoCo control tasks while exhibiting a stronger representational capacity of the diffusion policy.