NeurIPS 2024 Papers

Offline-to-online (O2O) reinforcement learning (RL) provides an effective means of leveraging an offline pre-trained policy as initialization to improve performance rapidly with limited online interactions. Recent studies often design fine-tuning strategies for a specific offline RL method and cannot perform general O2O learning from any offline method. To deal with this problem, we disclose that there are evaluation and improvement mismatches between the offline dataset and the online environment, which hinders the direct application of pre-trained policies to online fine-tuning. In this paper, we propose to handle these two mismatches simultaneously, which aims to achieve general O2O learning from any offline method to any online method. Before online fine-tuning, we re-evaluate the pessimistic critic trained on the offline dataset in an optimistic way and then calibrate the misaligned critic with the reliable offline actor to avoid erroneous update. After obtaining an optimistic and and aligned critic, we perform constrained fine-tuning to combat distribution shift during online learning. We show empirically that the proposed method can achieve stable and efficient performance improvement on multiple simulated tasks when compared to the state-of-the-art methods.

In this work, we investigate stochastic approximation (SA) with Markovian data and nonlinear updates under constant stepsize $\alpha>0$. Existing work has primarily focused on either i.i.d. data or linear update rules. We take a new perspective and carefully examine the simultaneous presence of Markovian dependency of data and nonlinear update rules, delineating how the interplay between these two structures leads to complications that are not captured by prior techniques. By leveraging the smoothness and recurrence properties of the SA updates, we develop a fine-grained analysis of the correlation between the SA iterates $\theta_k$ and Markovian data $x_k$. This enables us to overcome the obstacles in existing analysis and establish for the first time the weak convergence of the joint process $(x_k, \theta_k)$. Furthermore, we present a precise characterization of the asymptotic bias of the SA iterates, given by $\mathbb{E}[\theta_\infty]-\theta^\ast=\alpha(b_\textup{m}+b_\textup{n}+b_\textup{c})+\mathcal{O}(\alpha^{3/2})$. Here, $b_\textup{m}$ is associated with the Markovian noise, $b_\textup{n}$ is tied to the nonlinearity of the SA operator, and notably, $b_\textup{c}$ represents a multiplicative interaction between the Markovian noise and the nonlinearity of the operator, which is absent in previous works. As a by-product of our analysis, we derive finite-time bounds on higher moment $\mathbb{E}[||\theta_k-\theta^\ast||^{2p}]$ and present non-asymptotic geometric convergence rates for the iterates, along with a Central Limit Theorem.

Lensless cameras offer significant advantages in size, weight, and cost compared to traditional lens-based systems. Without a focusing lens, lensless cameras rely on computational algorithms to recover the scenes from multiplexed measurements. However, current algorithms struggle with inaccurate forward imaging models and insufficient priors to reconstruct high-quality images. To overcome these limitations, we introduce a novel two-stage approach for consistent and photorealistic lensless image reconstruction. The first stage of our approach ensures data consistency by focusing on accurately reconstructing the low-frequency content with a spatially varying deconvolution method that adjusts to changes in the Point Spread Function (PSF) across the camera's field of view. The second stage enhances photorealism by incorporating a generative prior from pre-trained diffusion models. By conditioning on the low-frequency content retrieved in the first stage, the diffusion model effectively reconstructs the high-frequency details that are typically lost in the lensless imaging process, while also maintaining image fidelity. Our method achieves a superior balance between data fidelity and visual quality compared to existing methods, as demonstrated with two popular lensless systems, PhlatCam and DiffuserCam.

Processing multidomain data defined on multiple graphs holds significant potential in various practical applications in computer science. However, current methods are mostly limited to discrete graph filtering operations. Tensorial partial differential equations on graphs (TPDEGs) provide a principled framework for modeling structured data across multiple interacting graphs, addressing the limitations of the existing discrete methodologies. In this paper, we introduce Continuous Product Graph Neural Networks (CITRUS) that emerge as a natural solution to the TPDEG. CITRUS leverages the separability of continuous heat kernels from Cartesian graph products to efficiently implement graph spectral decomposition. We conduct thorough theoretical analyses of the stability and over-smoothing properties of CITRUS in response to domain-specific graph perturbations and graph spectra effects on the performance. We evaluate CITRUS on well-known traffic and weather spatiotemporal forecasting datasets, demonstrating superior performance over existing approaches. The implementation codes are available at https://github.com/ArefEinizade2/CITRUS.

Fine-tuning is arguably the most straightforward way to tailor a pre-trained model (e.g., a foundation model) to downstream applications, but it also comes with the risk of losing valuable knowledge the model had learned in pre-training. For example, fine-tuning a pre-trained classifier capable of recognizing a large number of classes to master a subset of classes at hand is shown to drastically degrade the model's accuracy in the other classes it had previously learned. As such, it is hard to further use the fine-tuned model when it encounters classes beyond the fine-tuning data. In this paper, we systematically dissect the issue, aiming to answer the fundamental question, "What has been damaged in the fine-tuned model?" To our surprise, we find that the fine-tuned model neither forgets the relationship among the other classes nor degrades the features to recognize these classes. Instead, the fine-tuned model often produces more discriminative features for these other classes, even if they were missing during fine-tuning! What really hurts the accuracy is the discrepant logit scales between the fine-tuning classes and the other classes, implying that a simple post-processing calibration would bring back the pre-trained model's capability and at the same time unveil the feature improvement over all classes. We conduct an extensive empirical study to demonstrate the robustness of our findings and provide preliminary explanations underlying them, suggesting new directions for future theoretical analysis.

Time-varying linear state-space models are powerful tools for obtaining mathematically interpretable representations of neural signals. For example, switching and decomposed models describe complex systems using latent variables that evolve according to simple locally linear dynamics. However, existing methods for latent variable estimation are not robust to dynamical noise and system nonlinearity due to noise-sensitive inference procedures and limited model formulations. This can lead to inconsistent results on signals with similar dynamics, limiting the model's ability to provide scientific insight. In this work, we address these limitations and propose a probabilistic approach to latent variable estimation in decomposed models that improves robustness against dynamical noise. Additionally, we introduce an extended latent dynamics model to improve robustness against system nonlinearities. We evaluate our approach on several synthetic dynamical systems, including an empirically-derived brain-computer interface experiment, and demonstrate more accurate latent variable inference in nonlinear systems with diverse noise conditions. Furthermore, we apply our method to a real-world clinical neurophysiology dataset, illustrating the ability to identify interpretable and coherent structure where previous models cannot.

Uncertainty Quantification (UQ) is vital for decision makers as it offers insights into the potential reliability of data and model, enabling more informed and risk-aware decision-making. Graphical models, capable of representing data with complex dependencies, are widely used across domains. Existing sampling-based UQ methods are unbiased but cannot guarantee convergence and are time-consuming on large-scale graphs. There are fast UQ methods for graphical models with closed-form solutions and convergence guarantee but with uncertainty underestimation. We propose *LinUProp*, a UQ method that utilizes a novel linear propagation of uncertainty to model uncertainty among related nodes additively instead of multiplicatively, to offer linear scalability, guaranteed convergence, and closed-form solutions without underestimating uncertainty. Theoretically, we decompose the expected prediction error of the graphical model and prove that the uncertainty computed by *LinUProp* is the *generalized variance component* of the decomposition. Experimentally, we demonstrate that *LinUProp* is consistent with the sampling-based method but with linear scalability and fast convergence. Moreover, *LinUProp* outperforms competitors in uncertainty-based active learning on four real-world graph datasets, achieving higher accuracy with a lower labeling budget.

Human annotators typically provide annotated data for training machine learning models, such as neural networks. Yet, human annotations are subject to noise, impairing generalization performances. Methodological research on approaches counteracting noisy annotations requires corresponding datasets for a meaningful empirical evaluation. Consequently, we introduce a novel benchmark dataset, dopanim, consisting of about 15,750 animal images of 15 classes with ground truth labels. For approximately 10,500 of these images, 20 humans provided over 52,000 annotations with an accuracy of circa 67%. Its key attributes include (1) the challenging task of classifying doppelganger animals, (2) human-estimated likelihoods as annotations, and (3) annotator metadata. We benchmark well-known multi-annotator learning approaches using seven variants of this dataset and outline further evaluation use cases such as learning beyond hard class labels and active learning. Our dataset and a comprehensive codebase are publicly available to emulate the data collection process and to reproduce all empirical results.

We study online Bayesian persuasion problems in which an informed sender repeatedly faces a receiver with the goal of influencing their behavior through the provision of payoff-relevant information. Previous works assume that the sender has knowledge about either the prior distribution over states of nature or receiver's utilities, or both. We relax such unrealistic assumptions by considering settings in which the sender does not know anything about the prior and the receiver. We design an algorithm that achieves sublinear---in the number of rounds T---regret with respect to an optimal signaling scheme, and we also provide a collection of lower bounds showing that the guarantees of such an algorithm are tight. Our algorithm works by searching a suitable space of signaling schemes in order to learn receiver's best responses. To do this, we leverage a non-standard representation of signaling schemes that allows to cleverly overcome the challenge of not knowing anything about the prior over states of nature and receiver's utilities. Finally, our results also allow to derive lower/upper bounds on the sample complexity of learning signaling schemes in a related Bayesian persuasion PAC-learning problem.

The widespread success of deep learning models today is owed to the curation of extensive datasets significant in size and complexity. However, such models frequently pick up inherent biases in the data during the training process, leading to unreliable predictions. Diagnosing and debiasing datasets is thus a necessity to ensure reliable model performance. In this paper, we present ConBias, a novel framework for diagnosing and mitigating Concept co-occurrence Biases in visual datasets. ConBias represents visual datasets as knowledge graphs of concepts, enabling meticulous analysis of spurious concept co-occurrences to uncover concept imbalances across the whole dataset. Moreover, we show that by employing a novel clique-based concept balancing strategy, we can mitigate these imbalances, leading to enhanced performance on downstream tasks. Extensive experiments show that data augmentation based on a balanced concept distribution augmented by ConBias improves generalization performance across multiple datasets compared to state-of-the-art methods.

Stochastic smooth nonconvex minimax problems are prevalent in machine learning, e.g., GAN training, fair classification, and distributionally robust learning. Stochastic gradient descent ascent (GDA)-type methods are popular in practice due to their simplicity and single-loop nature. However, there is a significant gap between the theory and practice regarding high-probability complexity guarantees for these methods on stochastic nonconvex minimax problems. Existing high-probability bounds for GDA-type single-loop methods only apply to convex/concave minimax problems and to particular non-monotone variational inequality problems under some restrictive assumptions. In this work, we address this gap by providing the first high-probability complexity guarantees for nonconvex/PL minimax problems corresponding to a smooth function that satisfies the PL-condition in the dual variable. Specifically, we show that when the stochastic gradients are light-tailed, the smoothed alternating GDA method can compute an $\varepsilon$-stationary point within $\mathcal{O}(\frac{\ell \kappa^2 \delta^2}{\varepsilon^4} + \frac{\kappa}{\varepsilon^2}(\ell+\delta^2\log({1}/{\bar{q}})))$ stochastic gradient calls with probability at least $1-\bar{q}$ for any $\bar{q}\in(0,1)$, where $\mu$ is the PL constant, $\ell$ is the Lipschitz constant of the gradient, $\kappa=\ell/\mu$ is the condition number, and $\delta^2$ denotes a bound on the variance of stochastic gradients. We also present numerical results on a nonconvex/PL problem with synthetic data and on distributionally robust optimization problems with real data, illustrating our theoretical findings.

Consider a data-generation process that transforms low-dimensional _latent_ causally-related variables to high-dimensional _observed_ variables. Causal representation learning (CRL) is the process of using the observed data to recover the latent causal variables and the causal structure among them. Despite the multitude of identifiability results under various interventional CRL settings, the existing guarantees apply exclusively to the _infinite-sample_ regime (i.e., infinite observed samples). This paper establishes the first sample-complexity analysis for the finite-sample regime, in which the interactions between the number of observed samples and probabilistic guarantees on recovering the latent variables and structure are established. This paper focuses on _general_ latent causal models, stochastic _soft_ interventions, and a linear transformation from the latent to the observation space. The identifiability results ensure graph recovery up to ancestors and latent variables recovery up to mixing with parent variables. Specifically, ${\cal O}((\log \frac{1}{\delta})^{4})$ samples suffice for latent graph recovery up to ancestors with probability $1 - \delta$, and ${\cal O}((\frac{1}{\epsilon}\log \frac{1}{\delta})^{4})$ samples suffice for latent causal variables recovery that is $\epsilon$ close to the identifiability class with probability $1 - \delta$.

Leveraging planning during learning and decision-making is central to the long-term development of intelligent agents. Recent works have successfully combined tree-based search methods and self-play learning mechanisms to this end. However, these methods typically face scaling challenges due to the sequential nature of their search. While practical engineering solutions can partly overcome this, they often result in a negative impact on performance. In this paper, we introduce SPO: Sequential Monte Carlo Policy Optimisation, a model-based reinforcement learning algorithm grounded within the Expectation Maximisation (EM) framework. We show that SPO provides robust policy improvement and efficient scaling properties. The sample-based search makes it directly applicable to both discrete and continuous action spaces without modifications. We demonstrate statistically significant improvements in performance relative to model-free and model-based baselines across both continuous and discrete environments. Furthermore, the parallel nature of SPO’s search enables effective utilisation of hardware accelerators, yielding favourable scaling laws.

We consider the problem of sampling from a $d$-dimensional log-concave distribution $\pi(\theta) \propto \exp(-f(\theta))$ for $L$-Lipschitz $f$, constrained to a convex body (described by $n$ hyperplanes) equipped with a barrier function, contained in a ball of radius $R$ with a $w$-warm start. We propose a \emph{robust} sampling framework that computes spectral approximations to the Hessian of the barrier functions in each iteration. We prove that for the polytope constraints, sampling with the Lee-Sidford barrier function mixes within $\widetilde O((d^2+dL^2R^2)\log(w/\delta))$ steps with a per step cost of $\widetilde O(nd^{\omega-1})$, where $\omega\approx 2.37$ is the fast matrix multiplication exponent. Compared to the prior work of Mangoubi and Vishnoi, our approach gives faster mixing time as we are able to design a generalized soft-threshold Dikin walk beyond log-barrier. We further extend our result to show how to sample from a $d$-dimensional spectrahedron, the constrained set of a semidefinite program, specified by the set $\{x\in \mathbb{R}^d: \sum_{i=1}^d x_i A_i \succeq C \}$ where $A_1,\ldots,A_d, C$ are $n\times n$ real symmetric matrices. We design a walk that mixes in $\widetilde O((nd+dL^2R^2)\log(w/\delta))$ steps with a per iteration cost of $\widetilde O(n^\omega+n^2d^{3\omega-5})$. We improve the mixing time bound of prior best Dikin walk due to Narayanan and Rakhlin that mixes in $\widetilde O((n^2d^3+n^2dL^2R^2)\log(w/\delta))$ steps.

The increased adoption of Internet of Things (IoT) devices has led to the generation of large data streams with applications in healthcare, sustainability, and robotics. In some cases, deep neural networks have been deployed directly on these resource-constrained units to limit communication overhead, increase efficiency and privacy, and enable real-time applications. However, a common challenge in this setting is the continuous adaptation of models necessary to accommodate changing environments, i.e., data distribution shifts. Test-time adaptation (TTA) has emerged as one potential solution, but its validity has yet to be explored in resource-constrained hardware settings, such as those involving microcontroller units (MCUs). TTA on constrained devices generally suffers from i) memory overhead due to the full backpropagation of a large pre-trained network, ii) lack of support for normalization layers on MCUs, and iii) either memory exhaustion with large batch sizes required for updating or poor performance with small batch sizes. In this paper, we propose TinyTTA, to enable, for the first time, efficient TTA on constrained devices with limited memory. To address the limited memory constraints, we introduce a novel self-ensemble and batch-agnostic early-exit strategy for TTA, which enables continuous adaptation with small batch sizes for reduced memory usage, handles distribution shifts, and improves latency efficiency. Moreover, we develop the TinyTTA Engine, a first-of-its-kind MCU library that enables on-device TTA. We validate TinyTTA on a Raspberry Pi Zero 2W and an STM32H747 MCU. Experimental results demonstrate that TinyTTA improves TTA accuracy by up to 57.6\%, reduces memory usage by up to six times, and achieves faster and more energy-efficient TTA. Notably, TinyTTA is the only framework able to run TTA on MCU STM32H747 with a 512 KB memory constraint while maintaining high performance.

Novel View Synthesis (NVS) and 3D generation have recently achieved prominent improvements. However, these works mainly focus on confined categories or synthetic 3D assets, which are discouraged from generalizing to challenging in-the-wild scenes and fail to be employed with 2D synthesis directly. Moreover, these methods heavily depended on camera poses, limiting their real-world applications. To overcome these issues, we propose MVInpainter, re-formulating the 3D editing as a multi-view 2D inpainting task. Specifically, MVInpainter partially inpaints multi-view images with the reference guidance rather than intractably generating an entirely novel view from scratch, which largely simplifies the difficulty of in-the-wild NVS and leverages unmasked clues instead of explicit pose conditions. To ensure cross-view consistency, MVInpainter is enhanced by video priors from motion components and appearance guidance from concatenated reference key\&value attention. Furthermore, MVInpainter incorporates slot attention to aggregate high-level optical flow features from unmasked regions to control the camera movement with pose-free training and inference. Sufficient scene-level experiments on both object-centric and forward-facing datasets verify the effectiveness of MVInpainter, including diverse tasks, such as multi-view object removal, synthesis, insertion, and replacement. The project page is https://ewrfcas.github.io/MVInpainter/.

The accurate identification of active sites in proteins is essential for the advancement of life sciences and pharmaceutical development, as these sites are of critical importance for enzyme activity and drug design. Recent advancements in protein language models (PLMs), trained on extensive datasets of amino acid sequences, have significantly improved our understanding of proteins. However, compared to the abundant protein sequence data, functional annotations, especially precise per-residue annotations, are scarce, which limits the performance of PLMs. On the other hand, textual descriptions of proteins, which could be annotated by human experts or a pretrained protein sequence-to-text model, provide meaningful context that could assist in the functional annotations, such as the localization of active sites. This motivates us to construct a $\textbf{ProT}$ein-$\textbf{A}$ttribute text $\textbf{D}$ataset ($\textbf{ProTAD}$), comprising over 570,000 pairs of protein sequences and multi-attribute textual descriptions. Based on this dataset, we propose $\textbf{MMSite}$, a multi-modal framework that improves the performance of PLMs to identify active sites by leveraging biomedical language models (BLMs). In particular, we incorporate manual prompting and design a MACross module to deal with the multi-attribute characteristics of textual descriptions. MMSite is a two-stage ("First Align, Then Fuse") framework: first aligns the textual modality with the sequential modality through soft-label alignment, and then identifies active sites via multi-modal fusion. Experimental results demonstrate that MMSite achieves state-of-the-art performance compared to existing protein representation learning methods. The dataset and code implementation are available at https://github.com/Gift-OYS/MMSite.

In diffusion models, samples are generated through an iterative refinement process, requiring hundreds of sequential model evaluations. Several recent methods have introduced approximations (fewer discretization steps or distillation) to trade off speed at the cost of sample quality. In contrast, we introduce Self-Refining Diffusion Samplers (SRDS) that retain sample quality and can improve latency at the cost of additional parallel compute. We take inspiration from the Parareal algorithm, a popular numerical method for parallel-in-time integration of differential equations. In SRDS, a quick but rough estimate of a sample is first created and then iteratively refined in parallel through Parareal iterations. SRDS is not only guaranteed to accurately solve the ODE and converge to the serial solution but also benefits from parallelization across the diffusion trajectory, enabling batched inference and pipelining. As we demonstrate for pre-trained diffusion models, the early convergence of this refinement procedure drastically reduces the number of steps required to produce a sample, speeding up generation for instance by up to 1.7x on a 25-step StableDiffusion-v2 benchmark and up to 4.3x on longer trajectories.

Recent advances in immunology and synthetic biology have accelerated the development of deep generative methods for DNA sequence design. Two dominant approaches in this field are AutoRegressive (AR) models and Diffusion Models (DMs). However, genomic sequences are functionally heterogeneous, consisting of multiple connected regions (e.g., Promoter Regions, Exons, and Introns) where elements within each region come from the same probability distribution, but the overall sequence is non-homogeneous. This heterogeneous nature presents challenges for a single model to accurately generate genomic sequences. In this paper, we analyze the properties of AR models and DMs in heterogeneous genomic sequence generation, pointing out crucial limitations in both methods: (i) AR models capture the underlying distribution of data by factorizing and learning the transition probability but fail to capture the global property of DNA sequences. (ii) DMs learn to recover the global distribution but tend to produce errors at the base pair level. To overcome the limitations of both approaches, we propose a post-training sampling method, termed Absorb & Escape (A&E) to perform compositional generation from AR models and DMs. This approach starts with samples generated by DMs and refines the sample quality using an AR model through the alternation of the Absorb and Escape steps. To assess the quality of generated sequences, we conduct extensive experiments on 15 species for conditional and unconditional DNA generation. The experiment results from motif distribution, diversity checks, and genome integration tests unequivocally show that A&E outperforms state-of-the-art AR models and DMs in genomic sequence generation. A&E does not suffer from the slowness of traditional MCMC to sample from composed distributions with Energy-Based Models whilst it obtains higher quality samples than single models. Our research sheds light on the limitations of current single-model approaches in DNA generation and provides a simple but effective solution for heterogeneous sequence generation. Code is available at the [Github Repo](https://github.com/Zehui127/Absorb-Escape).