NeurIPS 2024 Papers

Uncertainty quantification (UQ) is a crucial but challenging task in many high-dimensional learning problems to increase the confidence of a given predictor. We develop a new data-driven approach for UQ in regression that applies both to classical optimization approaches such as the LASSO as well as to neural networks. One of the most notable UQ techniques is the debiased LASSO, which modifies the LASSO to allow for the construction of asymptotic confidence intervals by decomposing the estimation error into a Gaussian and an asymptotically vanishing bias component. However, in real-world problems with finite-dimensional data, the bias term is often too significant to disregard, resulting in overly narrow confidence intervals. Our work rigorously addresses this issue and derives a data-driven adjustment that corrects the confidence intervals for a large class of predictors by estimating the means and variances of the bias terms from training data, exploiting high-dimensional concentration phenomena. This gives rise to non-asymptotic confidence intervals, which can help avoid overestimating certainty in critical applications such as MRI diagnosis. Importantly, our analysis extends beyond sparse regression to data-driven predictors like neural networks, enhancing the reliability of model-based deep learning. Our findings bridge the gap between established theory and the practical applicability of such methods.

Tuning scientific and probabilistic machine learning models - for example, partial differential equations, Gaussian processes, or Bayesian neural networks - often relies on evaluating functions of matrices whose size grows with the data set or the number of parameters. While the state-of-the-art for _evaluating_ these quantities is almost always based on Lanczos and Arnoldi iterations, the present work is the first to explain how to _differentiate_ these workhorses of numerical linear algebra efficiently. To get there, we derive previously unknown adjoint systems for Lanczos and Arnoldi iterations, implement them in JAX, and show that the resulting code can compete with Diffrax when it comes to differentiating PDEs, GPyTorch for selecting Gaussian process models and beats standard factorisation methods for calibrating Bayesian neural networks. All this is achieved without any problem-specific code optimisation. Find the code at [link redacted] and install the library with *pip install [redacted]*.

Bayesian optimisation (BO) is a powerful framework for global optimisation of costly functions, using predictions from Gaussian process models (GPs). In this work, we apply BO to functions that exhibit invariance to a known group of transformations. We show that vanilla and constrained BO algorithms are inefficient when optimising such invariant objectives, and provide a method for incorporating group invariances into the kernel of the GP to produce invariance-aware algorithms that achieve significant improvements in sample efficiency. We derive a bound on the maximum information gain of these invariant kernels, and provide novel upper and lower bounds on the number of observations required for invariance-aware BO algorithms to achieve $\epsilon$-optimality. We demonstrate our method's improved performance on a range of synthetic invariant and quasi-invariant functions. We also apply our method in the case where only some of the invariance is incorporated into the kernel, and find that these kernels achieve similar gains in sample efficiency at significantly reduced computational cost. Finally, we use invariant BO to design a current drive system for a nuclear fusion reactor, finding a high-performance solution where non-invariant methods failed.

Sparse ridge regression problems play a significant role across various domains. To solve sparse ridge regression, Liu et al. (2023) recently propose an advanced algorithm, Scalable Optimal $K$-Sparse Ridge Regression (OKRidge), which is both faster and more accurate than existing approaches. However, the absence of theoretical analysis on the error of OKRidge impedes its large-scale applications. In this paper, we reframe the estimation error of OKRidge as a Primary Optimization ($\textbf{PO}$) problem and employ the Convex Gaussian min-max theorem (CGMT) to simplify the $\textbf{PO}$ problem into an Auxiliary Optimization ($\textbf{AO}$) problem. Subsequently, we provide a theoretical error analysis for OKRidge based on the $\textbf{AO}$ problem. This error analysis improves the theoretical reliability of OKRidge. We also conduct experiments to verify our theorems and the results are in excellent agreement with our theoretical findings.

Accurate modeling of the diverse and dynamic interests of users remains a significant challenge in the design of personalized recommender systems. Existing user modeling methods, like single-point and multi-point representations, have limitations w.r.t.\ accuracy, diversity, and adaptability. To overcome these deficiencies, we introduce density-based user representations (DURs), a novel method that leverages Gaussian process regression (GPR) for effective multi-interest recommendation and retrieval. Our approach, GPR4DUR, exploits DURs to capture user interest variability without manual tuning, incorporates uncertainty-awareness, and scales well to large numbers of users. Experiments using real-world offline datasets confirm the adaptability and efficiency of GPR4DUR, while online experiments with simulated users demonstrate its ability to address the exploration-exploitation trade-off by effectively utilizing model uncertainty.

The standard paradigm of modeling marked point processes is by parameterizing the intensity function using an attention-based (Transformer-style) architecture. Despite the flexibility of these methods, their inference is based on the computationally intensive thinning algorithm. In this work, we propose a framework where the advantages of the attention-based architecture are maintained and the limitation of the thinning algorithm is circumvented. The framework depends on modeling the conditional distribution of inter-event times with a mixture of log-normals satisfying a Markov property and the conditional probability mass function for the marks with a Transformer-based architecture. The proposed method attains state-of-the-art performance in predicting the next event of a sequence given its history. The experiments also reveal the efficacy of the methods that do not rely on the thinning algorithm during inference over the ones they do. Finally, we test our method on the challenging long-horizon prediction task and find that it outperforms a baseline developed specifically for tackling this task; importantly, inference requires just a fraction of time compared to the thinning-based baseline.

Bayesian optimization is an effective technique for black-box optimization, but its applicability is typically limited to low-dimensional and small-budget problems due to the cubic complexity of computing the Gaussian process (GP) surrogate. While various approximate GP models have been employed to scale Bayesian optimization to larger sample sizes, most suffer from overly-smooth estimation and focus primarily on problems that allow for large online samples. In this work, we argue that Bayesian optimization algorithms with sparse GPs can more efficiently allocate their representational power to relevant regions of the search space. To achieve this, we propose focalized GP, which leverages a novel variational loss function to achieve stronger local prediction, as well as FocalBO, which hierarchically optimizes the focalized GP acquisition function over progressively smaller search spaces. Experimental results demonstrate that FocalBO can efficiently leverage large amounts of offline and online data to achieve state-of-the-art performance on robot morphology design and to control a 585-dimensional musculoskeletal system.

While the field of 3D scene reconstruction is dominated by NeRFs due to their photorealistic quality, 3D Gaussian Splatting (3DGS) has recently emerged, offering similar quality with real-time rendering speeds. However, both methods primarily excel with well-controlled 3D scenes, while in-the-wild data - characterized by occlusions, dynamic objects, and varying illumination - remains challenging. NeRFs can adapt to such conditions easily through per-image embedding vectors, but 3DGS struggles due to its explicit representation and lack of shared parameters. To address this, we introduce WildGaussians, a novel approach to handle occlusions and appearance changes with 3DGS. By leveraging robust DINO features and integrating an appearance modeling module within 3DGS, our method achieves state-of-the-art results. We demonstrate that WildGaussians matches the real-time rendering speed of 3DGS while surpassing both 3DGS and NeRF baselines in handling in-the-wild data, all within a simple architectural framework.

We study the problem of transfer learning and fine-tuning in linear models for both regression and binary classification. In particular, we consider the use of stochastic gradient descent (SGD) on a linear model initialized with pretrained weights and using a small training data set from the target distribution. In the asymptotic regime of large models, we provide an exact and rigorous analysis and relate the generalization errors (in regression) and classification errors (in binary classification) for the pretrained and fine-tuned models. In particular, we give conditions under which the fine-tuned model outperforms the pretrained one. An important aspect of our work is that all the results are "universal", in the sense that they depend only on the first and second order statistics of the target distribution. They thus extend well beyond the standard Gaussian assumptions commonly made in the literature. Furthermore, our universality results extend beyond standard SGD training to the test error of a classification task trained using ridge regression.

A single-index model (SIM) is a function of the form $\sigma(\mathbf{w}^{\ast} \cdot \mathbf{x})$, where $\sigma: \mathbb{R} \to \mathbb{R}$ is a known link function and $\mathbf{w}^{\ast}$ is a hidden unit vector. We study the task of learning SIMs in the agnostic (a.k.a. adversarial label noise) model with respect to the $L^2_2$-loss under the Gaussian distribution. Our main result is a sample and computationally efficient agnostic proper learner that attains $L^2_2$-error of $O(\mathrm{OPT})+\epsilon$, where $\mathrm{OPT}$ is the optimal loss. The sample complexity of our algorithm is $\tilde{O}(d^{\lceil k^{\ast}/2\rceil}+d/\epsilon)$, where $k^{\ast}$ is the information-exponent of $\sigma$ corresponding to the degree of its first non-zero Hermite coefficient. This sample bound nearly matches known CSQ lower bounds, even in the realizable setting. Prior algorithmic work in this setting had focused on learning in the realizable case or in the presence of semi-random noise. Prior computationally efficient robust learners required significantly stronger assumptions on the link function.

Point Cloud Interpolation confronts challenges from point sparsity, complex spatiotemporal dynamics, and the difficulty of deriving complete 3D point clouds from sparse temporal information. This paper presents NeuroGauss4D-PCI, which excels at modeling complex non-rigid deformations across varied dynamic scenes. The method begins with an iterative Gaussian cloud soft clustering module, offering structured temporal point cloud representations. The proposed temporal radial basis function Gaussian residual utilizes Gaussian parameter interpolation over time, enabling smooth parameter transitions and capturing temporal residuals of Gaussian distributions. Additionally, a 4D Gaussian deformation field tracks the evolution of these parameters, creating continuous spatiotemporal deformation fields. A 4D neural field transforms low-dimensional spatiotemporal coordinates ($x,y,z,t$) into a high-dimensional latent space. Finally, we adaptively and efficiently fuse the latent features from neural fields and the geometric features from Gaussian deformation fields. NeuroGauss4D-PCI outperforms existing methods in point cloud frame interpolation, delivering leading performance on both object-level (DHB) and large-scale autonomous driving datasets (NL-Drive), with scalability to auto-labeling and point cloud densification tasks.

Deep neural networks (DNNs) lack the precise semantics and definitive probabilistic interpretation of probabilistic graphical models (PGMs). In this paper, we propose an innovative solution by constructing infinite tree-structured PGMs that correspond exactly to neural networks. Our research reveals that DNNs, during forward propagation, indeed perform approximations of PGM inference that are precise in this alternative PGM structure. Not only does our research complement existing studies that describe neural networks as kernel machines or infinite-sized Gaussian processes, it also elucidates a more direct approximation that DNNs make to exact inference in PGMs. Potential benefits include improved pedagogy and interpretation of DNNs, and algorithms that can merge the strengths of PGMs and DNNs.

Imitation learning enables an agent to learn from expert demonstrations when the performance measure is unknown and the reward signal is not specified. Standard imitation methods do not generally apply when the learner and the expert's sensory capabilities mismatch and demonstrations are contaminated with unobserved confounding bias. To address these challenges, recent advancements in causal imitation learning have been pursued. However, these methods often require access to underlying causal structures that might not always be available, posing practical challenges. In this paper, we investigate robust imitation learning within the framework of canonical Markov Decision Processes (MDPs) using partial identification, allowing the agent to achieve expert performance even when the system dynamics are not uniquely determined from the confounded expert demonstrations. Specifically, first, we theoretically demonstrate that when unobserved confounders (UCs) exist in an MDP, the learner is generally unable to imitate expert performance. We then explore imitation learning in partially identifiable settings --- either transition distribution or reward function is non-identifiable from the available data and knowledge. Augmenting the celebrated GAIL method (Ho \& Ermon, 2016), our analysis leads to two novel causal imitation algorithms that can obtain effective policies guaranteed to achieve expert performance.

We introduce a novel class of generative models based on piecewise deterministic Markov processes (PDMPs), a family of non-diffusive stochastic processes consisting of deterministic motion and random jumps at random times. Similarly to diffusions, such Markov processes admit time reversals that turn out to be PDMPs as well. We apply this observation to three PDMPs considered in the literature: the Zig-Zag process, Bouncy Particle Sampler, and Randomised Hamiltonian Monte Carlo. For these three particular instances, we show that the jump rates and kernels of the corresponding time reversals admit explicit expressions depending on some conditional densities of the PDMP under consideration before and after a jump. Based on these results, we propose efficient training procedures to learn these characteristics and consider methods to approximately simulate the reverse process. Finally, we provide bounds in the total variation distance between the data distribution and the resulting distribution of our model in the case where the base distribution is the standard $d$-dimensional Gaussian distribution. Promising numerical simulations support further investigations into this class of models.

Machine learning practitioners often face significant challenges in formally integrating their prior knowledge and beliefs into predictive models, limiting the potential for nuanced and context-aware analyses. Moreover, the expertise needed to integrate this prior knowledge into probabilistic modeling typically limits the application of these models to specialists. Our goal is to build a regression model that can process numerical data and make probabilistic predictions at arbitrary locations, guided by natural language text which describes a user's prior knowledge. Large Language Models (LLMs) provide a useful starting point for designing such a tool since they 1) provide an interface where users can incorporate expert insights in natural language and 2) provide an opportunity for leveraging latent problem-relevant knowledge encoded in LLMs that users may not have themselves. We start by exploring strategies for eliciting explicit, coherent numerical predictive distributions from LLMs. We examine these joint predictive distributions, which we call LLM Processes, over arbitrarily-many quantities in settings such as forecasting, multi-dimensional regression, black-box optimization, and image modeling. We investigate the practical details of prompting to elicit coherent predictive distributions, and demonstrate their effectiveness at regression. Finally, we demonstrate the ability to usefully incorporate text into numerical predictions, improving predictive performance and giving quantitative structure that reflects qualitative descriptions. This lets us begin to explore the rich, grounded hypothesis space that LLMs implicitly encode.

Score matching estimators for point processes have gained widespread attention in recent years because they do not require the calculation of intensity integrals, thereby effectively addressing the computational challenges in maximum likelihood estimation (MLE). Some existing works have proposed score matching estimators for point processes. However, this work demonstrates that the incompleteness of the estimators proposed in those works renders them applicable only to specific problems, and they fail for more general point processes. To address this issue, this work introduces the weighted score matching estimator to point processes. Theoretically, we prove the consistency of the estimator we propose. Experimental results indicate that our estimator accurately estimates model parameters on synthetic data and yields results consistent with MLE on real data. In contrast, existing score matching estimators fail to perform effectively. Codes are publicly available at \url{https://github.com/KenCao2007/WSM_TPP}.

We revisit the identification of an $\varepsilon$-optimal policy in average-reward Markov Decision Processes (MDP). In such MDPs, two measures of complexity have appeared in the literature: the diameter, $D$, and the optimal bias span, $H$, which satisfy $H\leq D$. Prior work have studied the complexity of $\varepsilon$-optimal policy identification only when a generative model is available. In this case, it is known that there exists an MDP with $D \simeq H$ for which the sample complexity to output an $\varepsilon$-optimal policy is $\Omega(SAD/\varepsilon^2)$ where $S$ and $A$ are the sizes of the state and action spaces. Recently, an algorithm with a sample complexity of order $SAH/\varepsilon^2$ has been proposed, but it requires the knowledge of $H$. We first show that the sample complexity required to estimate $H$ is not bounded by any function of $S,A$ and $H$, ruling out the possibility to easily make the previous algorithm agnostic to $H$. By relying instead on a diameter estimation procedure, we propose the first algorithm for $(\varepsilon,\delta)$-PAC policy identification that does not need any form of prior knowledge on the MDP. Its sample complexity scales in $SAD/\varepsilon^2$ in the regime of small $\varepsilon$, which is near-optimal. In the online setting, our first contribution is a lower bound which implies that a sample complexity polynomial in $H$ cannot be achieved in this setting. Then, we propose an online algorithm with a sample complexity in $SAD^2/\varepsilon^2$, as well as a novel approach based on a data-dependent stopping rule that we believe is promising to further reduce this bound.

Imagine a smart camera trap selectively clicking pictures to understand animal movement patterns within a particular habitat. These "snapshots", or pieces of data captured from a data stream at adaptively chosen times, provide a glimpse of different animal movements unfolding through time. Learning a continuous-time process through snapshots, such as smart camera traps, is a central theme governing a wide array of online learning situations. In this paper, we adopt a learning-theoretic perspective in understanding the fundamental nature of learning different classes of functions from both discrete data streams and continuous data streams. In our first framework, the *update-and-deploy* setting, a learning algorithm discretely queries from a process to update a predictor designed to make predictions given as input the data stream. We construct a uniform sampling algorithm that can learn with bounded error any concept class with finite Littlestone dimension. Our second framework, known as the *blind-prediction* setting, consists of a learning algorithm generating predictions independently of observing the process, only engaging with the process when it chooses to make queries. Interestingly, we show a stark contrast in learnability where non-trivial concept classes are unlearnable. However, we show that adaptive learning algorithms are necessary to learn sets of time-dependent and data-dependent functions, called pattern classes, in either framework. Finally, we develop a theory of pattern classes under discrete data streams for the blind-prediction setting.

Recent methods are proposed to improve performance of domain adaptation by inferring domain index under an adversarial variational bayesian framework, where domain index is unavailable. However, existing methods typically assume that the global domain indices are sampled from a vanilla gaussian prior, overlooking the inherent structures among different domains. To address this challenge, we propose a Bayesian Domain Adaptation with Gaussian Mixture Domain-Indexing(GMDI) algorithm. GMDI employs a Gaussian Mixture Model for domain indices, with the number of component distributions in the "domain-themes'' space adaptively determined by a Chinese Restaurant Process. By dynamically adjusting the mixtures at the domain indices level, GMDI significantly improves domain adaptation performance. Our theoretical analysis demonstrates that GMDI achieves a more stringent evidence lower bound, closer to the log-likelihood. For classification, GMDI outperforms all approaches, and surpasses the state-of-the-art method, VDI, by up to 3.4%, reaching 99.3%. For regression, GMDI reduces MSE by up to 21% (from 3.160 to 2.493), achieving the lowest errors among all methods.