NeurIPS 2023 Papers

Goal-conditioned policies are generally understood to be "feed-forward" circuits, in the form of neural networks that map from the current state and the goal specification to the next action to take. However, under what circumstances such a policy can be learned and how efficient the policy will be are not well understood. In this paper, we present a circuit complexity analysis for relational neural networks (such as graph neural networks and transformers) representing policies for planning problems, by drawing connections with serialized goal regression search (S-GRS). We show that there are three general classes of planning problems, in terms of the growth of circuit width and depth as a function of the number of objects and planning horizon, providing constructive proofs. We also illustrate the utility of this analysis for designing neural networks for policy learning.

We introduce M$^2$Hub, a toolkit for advancing machine learning in materials discovery. Machine learning has achieved remarkable progress in modeling molecular structures, especially biomolecules for drug discovery. However, the development of machine learning approaches for modeling materials structures lag behind, which is partly due to the lack of an integrated platform that enables access to diverse tasks for materials discovery. To bridge this gap, M$^2$Hub will enable easy access to materials discovery tasks, datasets, machine learning methods, evaluations, and benchmark results that cover the entire workflow. Specifically, the first release of M$^2$Hub focuses on three key stages in materials discovery: virtual screening, inverse design, and molecular simulation, including 9 datasets that covers 6 types of materials with 56 tasks across 8 types of material properties. We further provide 2 synthetic datasets for the purpose of generative tasks on materials. In addition to random data splits, we also provide 3 additional data partitions to reflect the real-world materials discovery scenarios. State-of-the-art machine learning methods (including those are suitable for materials structures but never compared in the literature) are benchmarked on representative tasks. Our codes and library are publicly available at \url{https://github.com/yuanqidu/M2Hub}.

It is a long-term vision for Autonomous Driving (AD) community that the perception models can learn from a large-scale point cloud dataset, to obtain unified representations that can achieve promising results on different tasks or benchmarks. Previous works mainly focus on the self-supervised pre-training pipeline, meaning that they perform the pre-training and fine-tuning on the same benchmark, which is difficult to attain the performance scalability and cross-dataset application for the pre-training checkpoint. In this paper, for the first time, we are committed to building a large-scale pre-training point-cloud dataset with diverse data distribution, and meanwhile learning generalizable representations from such a diverse pre-training dataset. We formulate the point-cloud pre-training task as a semi-supervised problem, which leverages the few-shot labeled and massive unlabeled point-cloud data to generate the unified backbone representations that can be directly applied to many baseline models and benchmarks, decoupling the AD-related pre-training process and downstream fine-tuning task. During the period of backbone pre-training, by enhancing the scene- and instance-level distribution diversity and exploiting the backbone's ability to learn from unknown instances, we achieve significant performance gains on a series of downstream perception benchmarks including Waymo, nuScenes, and KITTI, under different baseline models like PV-RCNN++, SECOND, CenterPoint.

In video analysis, an important challenge is insufficient annotated data due to the rare occurrence of the critical patterns, and we need to provide discriminative frame-level representation with limited annotation in some applications. Multiple Instance Learning (MIL) is suitable for this scenario. However, many MIL models paid attention to analyzing the relationships between instance representations and aggregating them, but neglecting the critical information from the MIL problem itself, which causes difficultly achieving ideal instance-level performance compared with the supervised model. To address this issue, we propose the $\textbf{\textit{Regressor-Guided MIL network} (RGMIL)}$, which effectively produces discriminative instance-level representations in a general multi-classification scenario. In the proposed method, we make full use of the $\textit{regressor}$ through our newly introduced $\textit{aggregator}$, $\textbf{\textit{Regressor-Guided Pooling} (RGP)}$. RGP focuses on simulating the correct inference process of humans while facing similar problems without introducing new parameters, and the MIL problem can be accurately described through the critical information from the $\textit{regressor}$ in our method. In experiments, RGP shows dominance on more than 20 MIL benchmark datasets, with the average bag-level classification accuracy close to 1. We also perform a series of comprehensive experiments on the MMNIST dataset. Experimental results illustrate that our $\textit{aggregator}$ outperforms existing methods under different challenging circumstances. Instance-level predictions are even possible under the guidance of RGP information table in a long sequence. RGMIL also presents comparable instance-level performance with S-O-T-A supervised models in complicated applications. Statistical results demonstrate the assumption that a MIL model can compete with a supervised model at the instance level, as long as a structure that accurately describes the MIL problem is provided. The codes are available on $\url{https://github.com/LMBDA-design/RGMIL}$.

Assessing the quality and impact of individual data points is critical for improving model performance and mitigating undesirable biases within the training dataset. Several data valuation algorithms have been proposed to quantify data quality, however, there lacks a systemic and standardized benchmarking system for data valuation. In this paper, we introduce *OpenDataVal*, an easy-to-use and unified benchmark framework that empowers researchers and practitioners to apply and compare various data valuation algorithms. *OpenDataVal* provides an integrated environment that includes (i) a diverse collection of image, natural language, and tabular datasets, (ii) implementations of eleven different state-of-the-art data valuation algorithms, and (iii) a prediction model API that can import any models in scikit-learn. Furthermore, we propose four downstream machine learning tasks for evaluating the quality of data values. We perform benchmarking analysis using *OpenDataVal*, quantifying and comparing the efficacy of state-of-the-art data valuation approaches. We find that no single algorithm performs uniformly best across all tasks, and an appropriate algorithm should be employed for a user's downstream task. *OpenDataVal* is publicly available at https://opendataval.github.io with comprehensive documentation. Furthermore, we provide a leaderboard where researchers can evaluate the effectiveness of their own data valuation algorithms.

A widely discussed hypothesis regarding the cause of visual models' lack of robustness is that they can exploit human-imperceptible high-frequency components (HFC) in images, which in turn leads to model vulnerabilities, such as the adversarial examples. However, (1) inconsistent findings regarding the validation of this hypothesis reflect in a limited understanding of HFC, and (2) solutions inspired by the hypothesis tend to involve a robustness-accuracy trade-off and leaning towards suppressing the model's learning on HFC. In this paper, inspired by the long-tailed characteristic observed in frequency spectrum, we first formally define the HFC from long-tailed perspective and then revisit the relationship between HFC and model robustness. In the frequency long-tailed scenario, experimental results on common datasets and various network structures consistently indicate that models in standard training exhibit high sensitivity to HFC. We investigate the reason of the sensitivity, which reflects in model's under-fitting behavior on HFC. Furthermore, the cause of the model's under-fitting behavior is attributed to the limited information content in HFC. Based on these findings, we propose a Balance Spectrum Sampling (BaSS) strategy, which effectively counteracts the long-tailed effect and enhances the model's learning on HFC. Extensive experimental results demonstrate that our method achieves a substantially better robustness-accuracy trade-off when combined with existing defense methods, while also indicating the potential of encouraging HFC learning in improving model performance.

In the domain of Active Learning (AL), a learner actively selects which unlabeled examples to seek labels from an oracle, while operating within predefined budget constraints. Importantly, it has been recently shown that distinct query strategies are better suited for different conditions and budgetary constraints. In practice, the determination of the most appropriate AL strategy for a given situation remains an open problem. To tackle this challenge, we propose a practical derivative-based method that dynamically identifies the best strategy for a given budget. Intuitive motivation for our approach is provided by the theoretical analysis of a simplified scenario. We then introduce a method to dynamically select an AL strategy, which takes into account the unique characteristics of the problem and the available budget. Empirical results showcase the effectiveness of our approach across diverse budgets and computer vision tasks.

This work studies the evaluation of explaining graph neural networks (GNNs), which is crucial to the credibility of post-hoc explainability in practical usage. Conventional evaluation metrics, and even explanation methods -- which mainly follow the paradigm of feeding the explanatory subgraph and measuring output difference -- always suffer from the notorious out-of-distribution (OOD) issue. In this work, we endeavor to confront the issue by introducing a novel evaluation metric, termed **O**OD-resistant **A**dversarial **R**obustness (OAR). Specifically, we draw inspiration from the notion of adversarial robustness and evaluate post-hoc explanation subgraphs by calculating their robustness under attack. On top of that, an elaborate OOD reweighting block is inserted into the pipeline to confine the evaluation process to the original data distribution. For applications involving large datasets, we further devise a **Sim**plified version of **OAR** (SimOAR), which achieves a significant improvement in computational efficiency at the cost of a small amount of performance. Extensive empirical studies validate the effectiveness of our OAR and SimOAR.

We introduce the sparse modern Hopfield model as a sparse extension of the modern Hopfield model. Like its dense counterpart, the sparse modern Hopfield model equips a memory-retrieval dynamics whose one-step approximation corresponds to the sparse attention mechanism. Theoretically, our key contribution is a principled derivation of a closed-form sparse Hopfield energy using the convex conjugate of the sparse entropic regularizer. Building upon this, we derive the sparse memory retrieval dynamics from the sparse energy function and show its one-step approximation is equivalent to the sparse-structured attention. Importantly, we provide a sparsity-dependent memory retrieval error bound which is provably tighter than its dense analog. The conditions for the benefits of sparsity to arise are therefore identified and discussed. In addition, we show that the sparse modern Hopfield model maintains the robust theoretical properties of its dense counterpart, including rapid fixed point convergence and exponential memory capacity. Empirically, we use both synthetic and real-world datasets to demonstrate that the sparse Hopfield model outperforms its dense counterpart in many situations.

We describe an approach to predict open-vocabulary 3D semantic voxel occupancy map from input 2D images with the objective of enabling 3D grounding, segmentation and retrieval of free-form language queries. This is a challenging problem because of the 2D-3D ambiguity and the open-vocabulary nature of the target tasks, where obtaining annotated training data in 3D is difficult. The contributions of this work are three-fold. First, we design a new model architecture for open-vocabulary 3D semantic occupancy prediction. The architecture consists of a 2D-3D encoder together with occupancy prediction and 3D-language heads. The output is a dense voxel map of 3D grounded language embeddings enabling a range of open-vocabulary tasks. Second, we develop a tri-modal self-supervised learning algorithm that leverages three modalities: (i) images, (ii) language and (iii) LiDAR point clouds, and enables training the proposed architecture using a strong pre-trained vision-language model without the need for any 3D manual language annotations. Finally, we demonstrate quantitatively the strengths of the proposed model on several open-vocabulary tasks: Zero-shot 3D semantic segmentation using existing datasets; 3D grounding and retrieval of free-form language queries, using a small dataset that we propose as an extension of nuScenes. You can find the project page here https://vobecant.github.io/POP3D.

Representation learning has significantly driven the field to develop pretrained models that can act as a valuable starting point when transferring to new datasets. With the rising demand for reliable machine learning and uncertainty quantification, there is a need for pretrained models that not only provide embeddings but also transferable uncertainty estimates. To guide the development of such models, we propose the Uncertainty-aware Representation Learning (URL) benchmark. Besides the transferability of the representations, it also measures the zero-shot transferability of the uncertainty estimate using a novel metric. We apply URL to evaluate ten uncertainty quantifiers that are pretrained on ImageNet and transferred to eight downstream datasets. We find that approaches that focus on the uncertainty of the representation itself or estimate the prediction risk directly outperform those that are based on the probabilities of upstream classes. Yet, achieving transferable uncertainty quantification remains an open challenge. Our findings indicate that it is not necessarily in conflict with traditional representation learning goals. Code is available at [https://github.com/mkirchhof/url](https://github.com/mkirchhof/url).

Per-example gradient clipping is a key algorithmic step that enables practical differential private (DP) training for deep learning models. The choice of clipping threshold $R$, however, is vital for achieving high accuracy under DP. We propose an easy-to-use replacement, called automatic clipping, that eliminates the need to tune $R$ for any DP optimizers, including DP-SGD, DP-Adam, DP-LAMB and many others. The automatic variants are as private and computationally efficient as existing DP optimizers, but require no DP-specific hyperparameters and thus make DP training as amenable as the standard non-private training. We give a rigorous convergence analysis of automatic DP-SGD in the non-convex setting, showing that it can enjoy an asymptotic convergence rate that matches the standard SGD, under a symmetric gradient noise assumption of the per-sample gradients (commonly used in the non-DP literature). We demonstrate on various language and vision tasks that automatic clipping outperforms or matches the state-of-the-art, and can be easily employed with minimal changes to existing codebases.

In computational social science (CSS), researchers analyze documents to explain social and political phenomena. In most scenarios, CSS researchers first obtain labels for documents and then explain labels using interpretable regression analyses in the second step. One increasingly common way to annotate documents cheaply at scale is through large language models (LLMs). However, like other scalable ways of producing annotations, such surrogate labels are often imperfect and biased. We present a new algorithm for using imperfect annotation surrogates for downstream statistical analyses while guaranteeing statistical properties—like asymptotic unbiasedness and proper uncertainty quantification—which are fundamental to CSS research. We show that direct use of surrogate labels in downstream statistical analyses leads to substantial bias and invalid confidence intervals, even with high surrogate accuracy of 80-90\%. To address this, we build on debiased machine learning to propose the design-based supervised learning (DSL) estimator. DSL employs a doubly-robust procedure to combine surrogate labels with a smaller number of high-quality, gold-standard labels. Our approach guarantees valid inference for downstream statistical analyses, even when surrogates are arbitrarily biased and without requiring stringent assumptions, by controlling the probability of sampling documents for gold-standard labeling. Both our theoretical analysis and experimental results show that DSL provides valid statistical inference while achieving root mean squared errors comparable to existing alternatives that focus only on prediction without inferential guarantees.

One of the grand challenges of cell biology is inferring the gene regulatory network (GRN) which describes interactions between genes and their products that control gene expression and cellular function. We can treat this as a causal discovery problem but with two non-standard challenges: (1) regulatory networks are inherently cyclic so we should not model a GRN as a directed acyclic graph (DAG), and (2) observations have significant measurement noise so for typical sample sizes, there will always be a large equivalence class of graphs that are likely given the data, and we want methods that capture this uncertainty. Existing methods either focus on challenge (1), identifying cyclic structure from dynamics, or on challenge (2) learning complex Bayesian posteriors over directed acyclic graphs, but not both. In this paper we leverage the fact that it is possible to estimate the ``velocity'' of the expression of a gene with RNA velocity techniques to develop an approach that addresses both challenges. Because we have access to velocity information, we can treat the Bayesian structure learning problem as a problem of sparse identification of a dynamical system, capturing cyclic feedback loops through time. We leverage Generative Flow Networks (GFlowNets) to estimate the posterior distribution over the combinatorial space of possible sparse dependencies. Our results indicate that our method learns posteriors that better encapsulate the distributions of cyclic structures compared to counterpart state-of-the-art Bayesian structure learning approaches.

The striking ability of unsupervised word translation has been demonstrated recently with the help of low-dimensional word vectors / pretraining, which is used by all successful methods and assumed to be necessary. We test and challenge this assumption by developing a method that can also make use of high dimensional signal. Freed from the limits of low dimensions, we show that relying on low-dimensional vectors and their incidental properties miss out on better denoising methods and signals in high dimensions, thus stunting the potential of the data. Our results show that unsupervised translation can be achieved more easily and robustly than previously thought -- less than 80MB and minutes of CPU time is required to achieve over 50\% accuracy for English to Finnish, Hungarian, and Chinese translations when trained in the same domain; even under domain mismatch, the method still works fully unsupervised on English NewsCrawl to Chinese Wikipedia and English Europarl to Spanish Wikipedia, among others. These results challenge prevailing assumptions on the necessity and superiority of low-dimensional vectors and show that the higher dimension signal can be used rather than thrown away.

We propose a notion of common information that allows one to quantify and separate the information that is shared between two random variables from the information that is unique to each. Our notion of common information is defined by an optimization problem over a family of functions and recovers the G\'acs-K\"orner common information as a special case. Importantly, our notion can be approximated empirically using samples from the underlying data distribution. We then provide a method to partition and quantify the common and unique information using a simple modification of a traditional variational auto-encoder. Empirically, we demonstrate that our formulation allows us to learn semantically meaningful common and unique factors of variation even on high-dimensional data such as images and videos. Moreover, on datasets where ground-truth latent factors are known, we show that we can accurately quantify the common information between the random variables.

The ability to perform causal reasoning is widely considered a core feature of intelligence. In this work, we investigate whether large language models (LLMs) can coherently reason about causality. Much of the existing work in natural language processing (NLP) focuses on evaluating _commonsense_ causal reasoning in LLMs, thus failing to assess whether a model can perform causal inference in accordance with a set of well-defined _formal rules_. To address this, we propose a new NLP task, _causal inference in natural language_, inspired by the _"causal inference engine"_ postulated by Judea Pearl et al. We compose a large dataset, CLadder, with 10K samples: based on a collection of causal graphs and queries (associational, interventional, and counterfactual), we obtain symbolic questions and ground-truth answers, through an oracle causal inference engine. These are then translated into natural language. We evaluate multiple LLMs on our dataset, and we introduce and evaluate a bespoke chain-of-thought prompting strategy, CausalCoT. We show that our task is highly challenging for LLMs, and we conduct an in-depth analysis to gain deeper insight into the causal reasoning abilities of LLMs. Our data is open-sourced at https://huggingface.co/datasets/causalNLP/cladder, and our code can be found at https://github.com/causalNLP/cladder.

As the use of machine learning models in real world high-stakes decision settings continues to grow, it is highly important that we are able to audit and control for any potential fairness violations these models may exhibit towards certain groups. To do so, one naturally requires access to sensitive attributes, such as demographics, biological sex, or other potentially sensitive features that determine group membership. Unfortunately, in many settings, this information is often unavailable. In this work we study the well known equalized odds (EOD) definition of fairness. In a setting without sensitive attributes, we first provide tight and computable upper bounds for the EOD violation of a predictor. These bounds precisely reflect the worst possible EOD violation. Second, we demonstrate how one can provably control the worst-case EOD by a new post-processing correction method. Our results characterize when directly controlling for EOD with respect to the predicted sensitive attributes is -- and when is not -- optimal when it comes to controlling worst-case EOD. Our results hold under assumptions that are milder than previous works, and we illustrate these results with experiments on synthetic and real datasets.

Despite a growing interest in diffusion-based language models, existing work has not shown that these models can attain nontrivial likelihoods on standard language modeling benchmarks. In this work, we take the first steps towards closing the likelihood gap between autoregressive and diffusion-based language models, with the goal of building and releasing a diffusion model which outperforms a small but widely-known autoregressive model. We pursue this goal through algorithmic improvements, scaling laws, and increased compute. On the algorithmic front, we introduce several methodological improvements for the maximum-likelihood training of diffusion language models. We then study scaling laws for our diffusion models and find compute-optimal training regimes which differ substantially from autoregressive models. Using our methods and scaling analysis, we train and release Plaid 1B, a large diffusion language model which outperforms GPT-2 124M in likelihood on benchmark datasets and generates fluent samples in unconditional and zero-shot control settings.