NeurIPS 2024 Papers

Correspondences in point cloud registration are prone to outliers, significantly reducing registration accuracy and highlighting the need for precise inlier identification. In this paper, we propose a robust inlier identification algorithm for point cloud registration by reformulating the conventional registration problem as an alignment error $\ell_0$-minimization problem. The $\ell_0$-minimization problem is formulated for each local set, where those local sets are built on a compatibility graph of input correspondences. To resolve the $\ell_0$-minimization, we develop a novel two-stage decoupling strategy, which first decouples the alignment error into a rotation fitting error and a translation fitting error. Second, null-space matrices are employed to decouple inlier identification from the estimation of rotation and translation respectively, thereby applying Bayesian theory to $\ell_0$-minimization problems and solving for fitting errors. Correspondences with the smallest errors are identified as inliers to generate a transformation hypothesis for each local set. The best hypothesis is selected to perform registration. We demonstrate that the proposed inlier identification algorithm is robust under high outlier ratios and noise through experiments. Extensive results on the KITTI, 3DMatch, and 3DLoMatch datasets demonstrate that our method achieves state-of-the-art performance compared to both traditional and learning-based methods in various indoor and outdoor scenes.

Recent advances in diffusion models have demonstrated their strong capabilities in generating high-fidelity samples from complex distributions through an iterative refinement process. Despite the empirical success of diffusion models in motion planning and control, the model-free nature of these methods does not leverage readily available model information and limits their generalization to new scenarios beyond the training data (e.g., new robots with different dynamics). In this work, we introduce Model-Based Diffusion (MBD), an optimization approach using the diffusion process to solve trajectory optimization (TO) problems without data. The key idea is to explicitly compute the score function by leveraging the model information in TO problems, which is why we refer to our approach as model-based diffusion. Moreover, although MBD does not require external data, it can be naturally integrated with data of diverse qualities to steer the diffusion process. We also reveal that MBD has interesting connections to sampling-based optimization. Empirical evaluations show that MBD outperforms state-of-the-art reinforcement learning and sampling-based TO methods in challenging contact-rich tasks. Additionally, MBD’s ability to integrate with data enhances its versatility and practical applicability, even with imperfect and infeasible data (e.g., partial-state demonstrations for high-dimensional humanoids), beyond the scope of standard diffusion models. Videos and codes are available in the supplementary materials.

In machine learning, model calibration and predictive inference are essential for producing reliable predictions and quantifying uncertainty to support decision-making. Recognizing the complementary roles of point and interval predictions, we introduce Self-Calibrating Conformal Prediction, a method that combines Venn-Abers calibration and conformal prediction to deliver calibrated point predictions alongside prediction intervals with finite-sample validity conditional on these predictions. To achieve this, we extend the original Venn-Abers procedure from binary classification to regression. Our theoretical framework supports analyzing conformal prediction methods that involve calibrating model predictions and subsequently constructing conditionally valid prediction intervals on the same data, where the conditioning set or conformity scores may depend on the calibrated predictions. Real-data experiments show that our method improves interval efficiency through model calibration and offers a practical alternative to feature-conditional validity.

Large Language Models (LLMs) have become pivotal in addressing reasoning tasks across diverse domains, including arithmetic, commonsense, and symbolic reasoning. They utilize prompting techniques such as Exploration-of-Thought, Decomposition, and Refinement to effectively navigate and solve intricate tasks. Despite these advancements, the application of LLMs to Combinatorial Problems (CPs), known for their NP-hardness and critical roles in logistics and resource management remains underexplored. To address this gap, we introduce a novel prompting strategy: Self-Guiding Exploration (SGE), designed to enhance the performance of solving CPs. SGE operates autonomously, generating multiple thought trajectories for each CP task. It then breaks these trajectories down into actionable subtasks, executes them sequentially, and refines the results to ensure optimal outcomes. We present our research as the first to apply LLMs to a broad range of CPs and demonstrate that SGE outperforms existing prompting strategies by over 27.84% in CP optimization performance. Additionally, SGE achieves a 2.46% higher accuracy over the best existing results in other reasoning tasks (arithmetic, commonsense, and symbolic).

We propose a novel method to efficiently learn significant Fourier feature pairs for maximizing the power of Hilbert-Schmidt Independence Criterion~(HSIC) based independence tests. We first reinterpret HSIC in the frequency domain, which reveals its limited discriminative power due to the inability to adapt to specific frequency-domain features under the current inflexible configuration. To remedy this shortcoming, we introduce a module of learnable Fourier features, thereby developing a new criterion. We then derive a finite sample estimate of the test power by modeling the behavior of the criterion, thus formulating an optimization objective for significant Fourier feature pairs learning. We show that this optimization objective can be computed in linear time (with respect to the sample size $n$), which ensures fast independence tests. We also prove the convergence property of the optimization objective and establish the consistency of the independence tests. Extensive empirical evaluation on both synthetic and real datasets validates our method's superiority in effectiveness and efficiency, particularly in handling high-dimensional data and dealing with large-scale scenarios.

Mixture of Experts (MoE) framework has become a popular architecture for large language models due to its superior performance compared to dense models. However, training MoEs from scratch in a large-scale regime is prohibitively expensive. Previous work addresses this challenge by independently training multiple dense expert models and using them to initialize an MoE. In particular, state-of-the-art approaches initialize MoE layers using experts' feed-forward parameters while merging all other parameters, limiting the advantages of the specialized dense models when upcycling them as MoEs. We propose BAM (Branch-Attend-Mix), a simple yet effective improvement to MoE training. BAM makes full use of specialized dense models by not only using their feed-forward network (FFN) to initialize the MoE layers but also leveraging experts' attention weights fully by leveraging them as mixture-of-attention (MoA) layers. We explore two methods for upcycling MoA layers: 1) initializing separate attention experts from dense models including key, value, and query matrices; and 2) initializing only Q projections while sharing key-value pairs across all experts to facilitate efficient inference. Our experiments using seed models ranging from 590 million to 2 billion parameters show that our approach outperforms state-of-the-art approaches under the same data and compute budget in both perplexity and downstream tasks evaluations, confirming the effectiveness of BAM.

While in-context learning is commonly associated with causal language models, such as GPT, we demonstrate that this capability also 'emerges' in masked language models. Through an embarrassingly simple inference technique, we enable an existing masked model, DeBERTa, to perform generative tasks without additional training or architectural changes. Our evaluation reveals that the masked and causal language models behave very differently, as they clearly outperform each other on different categories of tasks. These complementary strengths suggest that the field's focus on causal models for in-context learning may be limiting – both architectures can develop these capabilities, but with distinct advantages; pointing toward promising hybrid approaches that combine the strengths of both objectives.

From the onset of infanthood, humans naturally develop the ability to closely observe and interpret the visual gaze of others. This skill, known as gaze following, holds significance in developmental theory as it enables us to grasp another person’s mental state, emotions, intentions, and more. In computer vision, gaze following is defined as the prediction of the pixel coordinates where a person in the image is focusing their attention. Existing methods in this research area have predominantly centered on pinpointing the gaze target by predicting a gaze heatmap or gaze point. However, a notable drawback of this approach is its limited practical value in gaze applications, as mere localization may not fully capture our primary interest — understanding the underlying semantics, such as the nature of the gaze target, rather than just its 2D pixel location. To address this gap, we extend the gaze following task, and introduce a novel architecture that simultaneously predicts the localization and semantic label of the gaze target. We devise a pseudo-annotation pipeline for the GazeFollow dataset, propose a new benchmark, develop an experimental protocol and design a suitable baseline for comparison. Our method sets a new state-of-the-art on the main GazeFollow benchmark for localization and achieves competitive results in the recognition task on both datasets compared to the baseline, with 40% fewer parameters

Due to statistical lower bounds on the learnability of many function classes under privacy constraints, there has been recent interest in leveraging public data to improve the performance of private learning algorithms. In this model, algorithms must always guarantee differential privacy with respect to the private samples while also ensuring learning guarantees when the private data distribution is sufficiently close to that of the public data. Previous work has demonstrated that when sufficient public, unlabelled data is available, private learning can be made statistically tractable, but the resulting algorithms have all been computationally inefficient. In this work, we present the first computationally efficient, algorithms to provably leverage public data to learn privately whenever a function class is learnable non-privately, where our notion of computational efficiency is with respect to the number of calls to an optimization oracle for the function class. In addition to this general result, we provide specialized algorithms with improved sample complexities in the special cases when the function class is convex or when the task is binary classification.

The interaction between Fourier transform and deep learning opens new avenues for long-term time series forecasting (LTSF). We propose a new perspective to reconsider the Fourier transform from a basis functions perspective. Specifically, the real and imaginary parts of the frequency components can be viewed as the coefficients of cosine and sine basis functions at tiered frequency levels, respectively. We argue existing Fourier-based methods do not involve basis functions thus fail to interpret frequency coefficients precisely and consider the time-frequency relationship sufficiently, leading to inconsistent starting cycles and inconsistent series length issues. Accordingly, a novel Fourier basis mapping (FBM) method addresses these issues by mixing time and frequency domain features through Fourier basis expansion. Differing from existing approaches, FBM (i) embeds the discrete Fourier transform with basis functions, and then (ii) can enable plug-and-play in various types of neural networks for better performance. FBM extracts explicit frequency features while preserving temporal characteristics, enabling the mapping network to capture the time-frequency relationships. By incorporating our unique time-frequency features, the FBM variants can enhance any type of networks like linear, multilayer-perceptron-based, transformer-based, and Fourier-based networks, achieving state-of-the-art LTSF results on diverse real-world datasets with just one or three fully connected layers. The code is available at: https://github.com/runze1223/Fourier-Basis-Mapping.

We introduce the first continuous-time score-based generative model that leverages fractional diffusion processes for its underlying dynamics. Although diffusion models have excelled at capturing data distributions, they still suffer from various limitations such as slow convergence, mode-collapse on imbalanced data, and lack of diversity. These issues are partially linked to the use of light-tailed Brownian motion (BM) with independent increments. In this paper, we replace BM with an approximation of its non-Markovian counterpart, fractional Brownian motion (fBM), characterized by correlated increments and Hurst index $H \in (0,1)$, where $H=0.5$ recovers the classical BM. To ensure tractable inference and learning, we employ a recently popularized Markov approximation of fBM (MA-fBM) and derive its reverse-time model, resulting in *generative fractional diffusion models* (GFDM). We characterize the forward dynamics using a continuous reparameterization trick and propose *augmented score matching* to efficiently learn the score function, which is partly known in closed form, at minimal added cost. The ability to drive our diffusion model via MA-fBM offers flexibility and control. $H \leq 0.5$ enters the regime of *rough paths* whereas $H>0.5$ regularizes diffusion paths and invokes long-term memory. The Markov approximation allows added control by varying the number of Markov processes linearly combined to approximate fBM. Our evaluations on real image datasets demonstrate that GFDM achieves greater pixel-wise diversity and enhanced image quality, as indicated by a lower FID, offering a promising alternative to traditional diffusion models

Out-of-distribution (OOD) detection is essential for model trustworthiness which aims to sensitively identity semantic OOD samples and robustly generalize for covariate-shifted OOD samples. However, we discover that the superior OOD detection performance of state-of-the-art methods is achieved by secretly sacrificing the OOD generalization ability. The classification accuracy frequently collapses catastrophically when even slight noise is encountered. Such a phenomenon violates the motivation of trustworthiness and significantly limits the model's deployment in the real world. What is the hidden reason behind such a limitation? In this work, we theoretically demystify the "\textit{sensitive-robust}" dilemma that lies in previous OOD detection methods. Consequently, a theory-inspired algorithm is induced to overcome such a dilemma. By decoupling the uncertainty learning objective from a Bayesian perspective, the conflict between OOD detection and OOD generalization is naturally harmonized and a dual-optimized performance could be expected. Empirical studies show that our method achieves superior performance on commonly used benchmarks. To our best knowledge, this work is the first principled OOD detection method that achieves state-of-the-art OOD detection performance without sacrificing OOD generalization ability. Our code is available at https://github.com/QingyangZhang/DUL.

We present a novel method for symbolic regression (SR), the task of searching for compact programmatic hypotheses that best explain a dataset. The problem is commonly solved using genetic algorithms; we show that we can enhance such methods by inducing a library of abstract textual concepts. Our algorithm, called LaSR, uses zero-shot queries to a large language model (LLM) to discover and evolve concepts occurring in known high-performing hypotheses. We discover new hypotheses using a mix of standard evolutionary steps and LLM-guided steps (obtained through zero-shot LLM queries) conditioned on discovered concepts. Once discovered, hypotheses are used in a new round of concept abstraction and evolution. We validate LaSR on the Feynman equations, a popular SR benchmark, as well as a set of synthetic tasks. On these benchmarks, LaSR substantially outperforms a variety of state-of-the-art SR approaches based on deep learning and evolutionary algorithms. Moreover, we show that LASR can be used to discover a new and powerful scaling law for LLMs.

Motivated by online display advertising, this work considers repeated second-price auctions, where agents sample their value from an unknown distribution with cumulative distribution function $F$. In each auction $t$, a decision-maker bound by limited observations selects $n_t$ agents from a coalition of $N$ to compete for a prize with $p$ other agents, aiming to maximize the cumulative reward of the coalition across all auctions. The problem is framed as an $N$-armed structured bandit, each number of player sent being an arm $n$, with expected reward $r(n)$ fully characterized by $F$ and $p+n$. We present two algorithms, Local-Greedy (LG) and Greedy-Grid (GG), both achieving *constant* problem-dependent regret. This relies on three key ingredients: **1.** an estimator of $r(n)$ from feedback collected from any arm $k$, **2.** concentration bounds of these estimates for $k$ within an estimation neighborhood of $n$ and **3.** the unimodality property of $r$ under standard assumptions on $F$. Additionally, GG exhibits problem-independent guarantees on top of best problem-dependent guarantees. However, by avoiding to rely on confidence intervals, LG practically outperforms GG, as well as standard unimodal bandit algorithms such as OSUB or multi-armed bandit algorithms.

Continual learning (CL) aims to adapt to non-stationary data distributions while retaining previously acquired knowledge. However, CL models typically face a trade-off between preserving old task knowledge and excelling in new task performance. Existing approaches often sacrifice one for the other. To overcome this limitation, orthogonal to existing approaches, we propose a novel perspective that views the CL model ability in preserving old knowledge and performing well in new task as a matter of model sensitivity to parameter updates. \textit{Excessive} parameter sensitivity can lead to two drawbacks: (1) significant forgetting of previous knowledge; and (2) overfitting to new tasks. To reduce parameter sensitivity, we optimize the model's performance based on the parameter distribution, which achieves the worst-case CL performance within a distribution neighborhood. This innovative learning paradigm offers dual benefits: (1) reduced forgetting of old knowledge by mitigating drastic changes in model predictions under small parameter updates; and (2) enhanced new task performance by preventing overfitting to new tasks. Consequently, our method achieves superior ability in retaining old knowledge and achieving excellent new task performance simultaneously. Importantly, our approach is compatible with existing CL methodologies, allowing seamless integration while delivering significant improvements in effectiveness, efficiency, and versatility with both theoretical and empirical supports.

The challenge of discovering new molecules with desired properties is crucial in domains like drug discovery and material design. Recent advances in deep learning-based generative methods have shown promise but face the issue of sample efficiency due to the computational expense of evaluating the reward function. This paper proposes a novel algorithm for sample-efficient molecular optimization by distilling a powerful genetic algorithm into deep generative policy using GFlowNets training, the off-policy method for amortized inference. This approach enables the deep generative policy to learn from domain knowledge, which has been explicitly integrated into the genetic algorithm. Our method achieves state-of-the-art performance in the official molecular optimization benchmark, significantly outperforming previous methods. It also demonstrates effectiveness in designing inhibitors against SARS-CoV-2 with substantially fewer reward calls.

Intelligent education stands as a prominent application of machine learning. Within this domain, cognitive diagnosis (CD) is a key research focus that aims to diagnose students' proficiency levels in specific knowledge concepts. As a crucial task within the field of education, cognitive diagnosis encompasses two fundamental requirements: accuracy and fairness. Existing studies have achieved significant success by primarily utilizing observed historical logs of student-exercise interactions. However, real-world scenarios often present a challenge, where a substantial number of students engage with a limited number of exercises. This data sparsity issue can lead to both inaccurate and unfair diagnoses. To this end, we introduce a monotonic data augmentation framework, CMCD, to tackle the data sparsity issue and thereby achieve accurate and fair CD results. Specifically, CMCD integrates the monotonicity assumption, a fundamental educational principle in CD, to establish two constraints for data augmentation. These constraints are general and can be applied to the majority of CD backbones. Furthermore, we provide theoretical analysis to guarantee the accuracy and convergence speed of CMCD. Finally, extensive experiments on real-world datasets showcase the efficacy of our framework in addressing the data sparsity issue with accurate and fair CD results.

Large-scale training of latent diffusion models (LDMs) has enabled unprecedented quality in image generation. However, large-scale end-to-end training of these models is computationally costly, and hence most research focuses either on finetuning pretrained models or experiments at smaller scales. In this work we aim to improve the training efficiency and performance of LDMs with the goal of scaling to larger datasets and higher resolutions. We focus our study on two points that are critical for good performance and efficient training: (i) the mechanisms used for semantic level (\eg a text prompt, or class name) and low-level (crop size, random flip, \etc) conditioning of the model, and (ii) pre-training strategies to transfer representations learned on smaller and lower-resolution datasets to larger ones. The main contributions of our work are the following: we present systematic experimental study of these points, we propose a novel conditioning mechanism that disentangles semantic and low-level conditioning, we obtain state-of-the-art performance on CC12M for text-to-image at 512 resolution.

Differentiable structure learning is a novel line of causal discovery research that transforms the combinatorial optimization of structural models into a continuous optimization problem. However, the field has lacked feasible methods to integrate partial order constraints, a critical prior information typically used in real-world scenarios, into the differentiable structure learning framework. The main difficulty lies in adapting these constraints, typically suited for the space of total orderings, to the continuous optimization context of structure learning in the graph space. To bridge this gap, this paper formalizes a set of equivalent constraints that map partial orders onto graph spaces and introduces a plug-and-play module for their efficient application. This module preserves the equivalent effect of partial order constraints in the graph space, backed by theoretical validations of correctness and completeness. It significantly enhances the quality of recovered structures while maintaining good efficiency, which learns better structures using 90\% fewer samples than the data-based method on a real-world dataset. This result, together with a comprehensive evaluation on synthetic cases, demonstrates our method's ability to effectively improve differentiable structure learning with partial orders.