NeurIPS 2023 Papers

We establish stability of random forests under the mild condition that the squared response ($Y^2$) does not have a heavy tail. In particular, our analysis holds for the practical version of random forests that is implemented in popular packages like \texttt{randomForest} in \texttt{R}. Empirical results show that stability may persist even beyond our assumption and hold for heavy-tailed $Y^2$. Using the stability property, we prove a non-asymptotic lower bound for the coverage probability of prediction intervals constructed from the out-of-bag error of random forests. With another mild condition that is typically satisfied when $Y$ is continuous, we also establish a complementary upper bound, which can be similarly established for the jackknife prediction interval constructed from an arbitrary stable algorithm. We also discuss the asymptotic coverage probability under assumptions weaker than those considered in previous literature. Our work implies that random forests, with its stability property, is an effective machine learning method that can provide not only satisfactory point prediction but also justified interval prediction at almost no extra computational cost.

We present a novel perspective and algorithm for learning directed acyclic graphs (DAGs) from data generated by a linear structural equation model (SEM). First, we show that a linear SEM can be viewed as a linear transform that, in prior work, computes the data from a dense input vector of random valued root causes (as we will call them) associated with the nodes. Instead, we consider the case of (approximately) few root causes and also introduce noise in the measurement of the data. Intuitively, this means that the DAG data is produced by few data generating events whose effect percolates through the DAG. We prove identifiability in this new setting and show that the true DAG is the global minimizer of the $L^0$-norm of the vector of root causes. For data satisfying the few root causes assumption, we show superior performance compared to prior DAG learning methods.

Recently, multivariate time series (MTS) forecasting techniques have seen rapid development and widespread applications across various fields. Transformer-based and GNN-based methods have shown promising potential due to their strong ability to model interaction of time and variables. However, by conducting a comprehensive analysis of the real-world data, we observe that the temporal fluctuations and heterogeneity between variables are not well handled by existing methods. To address the above issues, we propose CrossGNN, a linear complexity GNN model to refine the cross-scale and cross-variable interaction for MTS. To deal with the unexpected noise in time dimension, an adaptive multi-scale identifier (AMSI) is leveraged to construct multi-scale time series with reduced noise. A Cross-Scale GNN is proposed to extract the scales with clearer trend and weaker noise. Cross-Variable GNN is proposed to utilize the homogeneity and heterogeneity between different variables. By simultaneously focusing on edges with higher saliency scores and constraining those edges with lower scores, the time and space complexity (i.e., $O(L)$) of CrossGNN can be linear with the input sequence length $L$. Extensive experimental results on 8 real-world MTS datasets demonstrate the effectiveness of CrossGNN compared with state-of-the-art methods.

Monte-Carlo path tracing is a powerful technique for realistic image synthesis but suffers from high levels of noise at low sample counts, limiting its use in real-time applications. To address this, we propose a framework with end-to-end training of a sampling importance network, a latent space encoder network, and a denoiser network. Our approach uses reinforcement learning to optimize the sampling importance network, thus avoiding explicit numerically approximated gradients. Our method does not aggregate the sampled values per pixel by averaging but keeps all sampled values which are then fed into the latent space encoder. The encoder replaces handcrafted spatiotemporal heuristics by learned representations in a latent space. Finally, a neural denoiser is trained to refine the output image. Our approach increases visual quality on several challenging datasets and reduces rendering times for equal quality by a factor of 1.6x compared to the previous state-of-the-art, making it a promising solution for real-time applications.

We study a spiked Wigner problem with an inhomogeneous noise profile. Our aim in this problem is to recover the signal passed through an inhomogeneous low-rank matrix channel. While the information-theoretic performances are well-known, we focus on the algorithmic problem. First, we derive an approximate message-passing algorithm (AMP) for the inhomogeneous problem and show that its rigorous state evolution coincides with the information-theoretic optimal Bayes fixed-point equations. Second, we deduce a simple and efficient spectral method that outperforms PCA and is shown to match the information-theoretic transition.

Skill discovery has shown significant progress in unsupervised reinforcement learning. This approach enables the discovery of a wide range of skills without any extrinsic reward, which can be effectively combined to tackle complex tasks. However, such unsupervised skill learning has not been well applied to multi-agent reinforcement learning (MARL) due to two primary challenges. One is how to learn skills not only for the individual agents but also for the entire team, and the other is how to coordinate the skills of different agents to accomplish multi-agent tasks. To address these challenges, we present Hierarchical Multi-Agent Skill Discovery (HMASD), a two-level hierarchical algorithm for discovering both team and individual skills in MARL. The high-level policy employs a transformer structure to realize sequential skill assignment, while the low-level policy learns to discover valuable team and individual skills. We evaluate HMASD on sparse reward multi-agent benchmarks, and the results show that HMASD achieves significant performance improvements compared to strong MARL baselines.

Large Language Models (LLMs) have shown promising performance in knowledge-intensive reasoning tasks that require a compound understanding of knowledge. However, deployment of the LLMs in real-world applications can be challenging due to their high computational requirements and concerns on data privacy. Previous studies have focused on building task-specific small Language Models (LMs) by fine-tuning them with labeled data or distilling LLMs. However, these approaches are ill-suited for knowledge-intensive reasoning tasks due to the limited capacity of small LMs in memorizing the knowledge required. Motivated by our theoretical analysis on memorization, we propose Knowledge-Augmented Reasoning Distillation (KARD), a novel method that fine-tunes small LMs to generate rationales obtained from LLMs with augmented knowledge retrieved from an external knowledge base. Moreover, we further propose a neural reranker to obtain documents relevant to rationale generation. We empirically show that KARD significantly improves the performance of small T5 and GPT models on the challenging knowledge-intensive reasoning datasets, namely MedQA-USMLE, StrategyQA, and OpenbookQA. Notably, our method makes the 250M T5 models achieve superior performance against the fine-tuned 3B models, having 12 times larger parameters, on both MedQA-USMLE and StrategyQA benchmarks.

We investigate the mathematical capabilities of two versions of ChatGPT (released 9-January-2023 and 30-January-2023) and of GPT-4 by testing them on publicly available datasets, as well as hand-crafted ones, using a novel evaluation scheme. In contrast to formal mathematics, where large databases of formal proofs are available (e.g., mathlib, the Lean Mathematical Library), current datasets of natural-language mathematics used to benchmark language models either cover only elementary mathematics or are very small. We address this by publicly releasing two new datasets: GHOSTS and miniGHOSTS. These are the first natural-language datasets curated by working researchers in mathematics that (1) aim to cover graduate-level mathematics, (2) provide a holistic overview of the mathematical capabilities of language models, and (3) distinguish multiple dimensions of mathematical reasoning. These datasets test, by using 1636 human expert evaluations, whether ChatGPT and GPT-4 can be helpful assistants to professional mathematicians by emulating use cases that arise in the daily professional activities of mathematicians. We benchmark the models on a range of fine-grained performance metrics. For advanced mathematics, this is the most detailed evaluation effort to date. We find that ChatGPT and GPT-4 can be used most successfully as mathematical assistants for querying facts, acting as mathematical search engines and knowledge base interfaces. GPT-4 can additionally be used for undergraduate-level mathematics but fails on graduate-level difficulty. Contrary to many positive reports in the media about GPT-4 and ChatGPT's exam-solving abilities (a potential case of selection bias), their overall mathematical performance is well below the level of a graduate student. Hence, if you aim to use ChatGPT to pass a graduate-level math exam, you would be better off copying from your average peer!

Distributional shifts pose a significant challenge to achieving robustness in contemporary machine learning. To overcome this challenge, robust satisficing (RS) seeks a robust solution to an unspecified distributional shift while achieving a utility above a desired threshold. This paper focuses on the problem of RS in contextual Bayesian optimization when there is a discrepancy between the true and reference distributions of the context. We propose a novel robust Bayesian satisficing algorithm called RoBOS for noisy black-box optimization. Our algorithm guarantees sublinear lenient regret under certain assumptions on the amount of distribution shift. In addition, we define a weaker notion of regret called robust satisficing regret, in which our algorithm achieves a sublinear upper bound independent of the amount of distribution shift. To demonstrate the effectiveness of our method, we apply it to various learning problems and compare it to other approaches, such as distributionally robust optimization.

We propose DyGFormer, a new Transformer-based architecture for dynamic graph learning. DyGFormer is conceptually simple and only needs to learn from nodes' historical first-hop interactions by: (1) a neighbor co-occurrence encoding scheme that explores the correlations of the source node and destination node based on their historical sequences; (2) a patching technique that divides each sequence into multiple patches and feeds them to Transformer, allowing the model to effectively and efficiently benefit from longer histories. We also introduce DyGLib, a unified library with standard training pipelines, extensible coding interfaces, and comprehensive evaluating protocols to promote reproducible, scalable, and credible dynamic graph learning research. By performing exhaustive experiments on thirteen datasets for dynamic link prediction and dynamic node classification tasks, we find that DyGFormer achieves state-of-the-art performance on most of the datasets, demonstrating its effectiveness in capturing nodes' correlations and long-term temporal dependencies. Moreover, some results of baselines are inconsistent with previous reports, which may be caused by their diverse but less rigorous implementations, showing the importance of DyGLib. All the used resources are publicly available at https://github.com/yule-BUAA/DyGLib.

As more non-AI experts use complex AI systems for daily tasks, there has been an increasing effort to develop methods that produce explanations of AI decision making that are understandable by non-AI experts. Towards this effort, leveraging higher-level concepts and producing concept-based explanations have become a popular method. Most concept-based explanations have been developed for classification techniques, and we posit that the few existing methods for sequential decision making are limited in scope. In this work, we first contribute a desiderata for defining ``concepts'' in sequential decision making settings. Additionally, inspired by the Protege Effect which states explaining knowledge often reinforces one's self-learning, we explore how concept-based explanations of an RL agent's decision making can in turn improve the agent's learning rate, as well as improve end-user understanding of the agent's decision making. To this end, we contribute a unified framework, State2Explanation (S2E), that involves learning a joint embedding model between state-action pairs and concept-based explanations, and leveraging such learned model to both (1) inform reward shaping during an agent's training, and (2) provide explanations to end-users at deployment for improved task performance. Our experimental validations, in Connect 4 and Lunar Lander, demonstrate the success of S2E in providing a dual-benefit, successfully informing reward shaping and improving agent learning rate, as well as significantly improving end user task performance at deployment time.

Spectral clustering has gained popularity for clustering non-convex data due to its simplicity and effectiveness. It is essential to construct a similarity graph using a high-quality affinity measure that models the local neighborhood relations among the data samples. However, incomplete data can lead to inaccurate affinity measures, resulting in degraded clustering performance. To address these issues, we propose an imputation-free framework with two novel approaches to improve spectral clustering on incomplete data. Firstly, we introduce a new kernel correction method that enhances the quality of the kernel matrix estimated on incomplete data with a theoretical guarantee, benefiting classical spectral clustering on pre-defined kernels. Secondly, we develop a series of affinity learning methods that equip the self-expressive framework with $\ell_p$-norm to construct an intrinsic affinity matrix with an adaptive extension. Our methods outperform existing data imputation and distance calibration techniques on benchmark datasets, offering a promising solution to spectral clustering on incomplete data in various real-world applications.

We study $K$-armed bandit problems where the reward distributions of the arms are all supported on the $[0,1]$ interval. Maillard sampling\cite{maillard13apprentissage}, an attractive alternative to Thompson sampling, has recently been shown to achieve competitive regret guarantees in the sub-Gaussian reward setting\cite{bian2022maillard} while maintaining closed-form action probabilities, which is useful for offline policy evaluation. In this work, we analyze the Kullback-Leibler Maillard Sampling (KL-MS) algorithm, a natural extension of Maillard sampling {and a special case of Minimum Empirical Divergence (MED)~\cite{honda2011asymptotically}} for achieving a KL-style finite-time gap-dependent regret bound. We show that KL-MS enjoys the asymptotic optimality when the rewards are Bernoulli and has an {adaptive} worst-case regret bound of the form $O(\sqrt{\mu^*(1-\mu^*) K T \ln K} + K \ln T)$, where $\mu^*$ is the expected reward of the optimal arm, and $T$ is the time horizon length; {this is the first time such adaptivity is reported in the literature for an algorithm with asymptotic optimality guarantees.}

Chain-of-thought (CoT) is a method that enables language models to handle complex reasoning tasks by decomposing them into simpler steps. Despite its success, the underlying mechanics of CoT are not yet fully understood. In an attempt to shed light on this, our study investigates the impact of CoT on the ability of transformers to in-context learn a simple to study, yet general family of compositional functions: multi-layer perceptrons (MLPs). In this setting, we find that the success of CoT can be attributed to breaking down in-context learning of a compositional function into two distinct phases: focusing on and filtering data related to each step of the composition and in-context learning the single-step composition function. Through both experimental and theoretical evidence, we demonstrate how CoT significantly reduces the sample complexity of in-context learning (ICL) and facilitates the learning of complex functions that non-CoT methods struggle with. Furthermore, we illustrate how transformers can transition from vanilla in-context learning to mastering a compositional function with CoT by simply incorporating additional layers that perform the necessary data-filtering for CoT via the attention mechanism. In addition to these test-time benefits, we show CoT helps accelerate pretraining by learning shortcuts to represent complex functions and filtering plays an important role in this process. These findings collectively provide insights into the mechanics of CoT, inviting further investigation of its role in complex reasoning tasks.

Obtaining large pre-trained models that can be fine-tuned to new tasks with limited annotated samples has remained an open challenge for medical imaging data. While pre-trained networks on ImageNet and vision-language foundation models trained on web-scale data are the prevailing approaches, their effectiveness on medical tasks is limited due to the significant domain shift between natural and medical images. To bridge this gap, we introduce LVM-Med, the first family of deep networks trained on large-scale medical datasets. We have collected approximately 1.3 million medical images from 55 publicly available datasets, covering a large number of organs and modalities such as CT, MRI, X-ray, and Ultrasound. We benchmark several state-of-the-art self-supervised algorithms on this dataset and propose a novel self-supervised contrastive learning algorithm using a graph-matching formulation. The proposed approach makes three contributions: (i) it integrates prior pair-wise image similarity metrics based on local and global information; (ii) it captures the structural constraints of feature embeddings through a loss function constructed through a combinatorial graph-matching objective, and (iii) it can be trained efficiently end-to-end using modern gradient-estimation techniques for black-box solvers. We thoroughly evaluate the proposed LVM-Med on 15 downstream medical tasks ranging from segmentation and classification to object detection, and both for the in and out-of-distribution settings. LVM-Med empirically outperforms a number of state-of-the-art supervised, self-supervised, and foundation models. For challenging tasks such as Brain Tumor Classification or Diabetic Retinopathy Grading, LVM-Med improves previous vision-language models trained on 1 billion masks by 6-7% while using only a ResNet-50.

Inverse optimal control can be used to characterize behavior in sequential decision-making tasks. Most existing work, however, is limited to fully observable or linear systems, or requires the action signals to be known. Here, we introduce a probabilistic approach to inverse optimal control for partially observable stochastic non-linear systems with unobserved action signals, which unifies previous approaches to inverse optimal control with maximum causal entropy formulations. Using an explicit model of the noise characteristics of the sensory and motor systems of the agent in conjunction with local linearization techniques, we derive an approximate likelihood function for the model parameters, which can be computed within a single forward pass. We present quantitative evaluations on stochastic and partially observable versions of two classic control tasks and two human behavioral tasks. Importantly, we show that our method can disentangle perceptual factors and behavioral costs despite the fact that epistemic and pragmatic actions are intertwined in sequential decision-making under uncertainty, such as in active sensing and active learning. The proposed method has broad applicability, ranging from imitation learning to sensorimotor neuroscience.

Adapting models deployed to test distributions can mitigate the performance degradation caused by distribution shifts. However, privacy concerns may render model parameters inaccessible. One promising approach involves utilizing zeroth-order optimization (ZOO) to train a data adaptor to adapt the test data to fit the deployed models. Nevertheless, the data adaptor trained with ZOO typically brings restricted improvements due to the potential corruption of data features caused by the data adaptor. To address this issue, we revisit ZOO in the context of test-time data adaptation. We find that the issue directly stems from the unreliable estimation of the gradients used to optimize the data adaptor, which is inherently due to the unreliable nature of the pseudo-labels assigned to the test data. Based on this observation, we propose pseudo-label-robust data adaptation (SODA) to improve the performance of data adaptation. Specifically, SODA leverages high-confidence predicted labels as reliable labels to optimize the data adaptor with ZOO for label prediction. For data with low-confidence predictions, SODA encourages the adaptor to preserve data information to mitigate data corruption. Empirical results indicate that SODA can significantly enhance the performance of deployed models in the presence of distribution shifts without requiring access to model parameters.

Structural causal models (SCMs) are a powerful tool for understanding the complex causal relationships that underlie many real-world systems. As these systems grow in size, the number of variables and complexity of interactions between them does, too. Thus, becoming convoluted and difficult to analyze. This is particularly true in the context of machine learning and artificial intelligence, where an ever increasing amount of data demands for new methods to simplify and compress large scale SCM. While methods for marginalizing and abstracting SCM already exist today, they may destroy the causality of the marginalized model. To alleviate this, we introduce the concept of consolidating causal mechanisms to transform large-scale SCM while preserving consistent interventional behaviour. We show consolidation is a powerful method for simplifying SCM, discuss reduction of computational complexity and give a perspective on generalizing abilities of consolidated SCM.

Although large-scale pre-trained language models (PTLMs) are shown to encode rich knowledge in their model parameters, the inherent knowledge in PTLMs can be opaque or static, making external knowledge necessary. However, the existing information retrieval techniques could be costly and may even introduce noisy and sometimes misleading knowledge. To address these challenges, we propose the instance-level adaptive propulsion of external knowledge (IAPEK), where we only conduct the retrieval when necessary. To achieve this goal, we propose to model whether a PTLM contains enough knowledge to solve an instance with a novel metric, Thrust, which leverages the representation distribution of a small amount of seen instances. Extensive experiments demonstrate that Thrust is a good measurement of models' instance-level knowledgeability. Moreover, we can achieve higher cost-efficiency with the Thrust score as the retrieval indicator than the naive usage of external knowledge on 88% of the evaluated tasks with 26% average performance improvement. Such findings shed light on the real-world practice of knowledge-enhanced LMs with a limited budget for knowledge seeking due to computation latency or costs.