NeurIPS 2023 Papers

In the realm of multi-agent reinforcement learning (MARL), achieving high performance is crucial for a successful multi-agent system. Meanwhile, the ability to avoid unsafe actions is becoming an urgent and imperative problem to solve for real-life applications. Whereas, it is still challenging to develop a safety-aware method for multi-agent systems in MARL. In this work, we introduce a novel approach called Multi-Agent First Order Constrained Optimization in Policy Space (MAFOCOPS), which effectively addresses the dual objectives of attaining satisfactory performance and enforcing safety constraints. Using data generated from the current policy, MAFOCOPS first finds the optimal update policy by solving a constrained optimization problem in the nonparameterized policy space. Then, the update policy is projected back into the parametric policy space to achieve a feasible policy. Notably, our method is first-order in nature, ensuring the ease of implementation, and exhibits an approximate upper bound on the worst-case constraint violation. Empirical results show that our approach achieves remarkable performance while satisfying safe constraints on several safe MARL benchmarks.

Construction of a universal detector poses a crucial question: How can we most effectively train a model on a large mixture of datasets? The answer lies in learning dataset-specific features and ensembling their knowledge but do all this in a single model. Previous methods achieve this by having separate detection heads on a common backbone but that results in a significant increase in parameters. In this work, we present Mixture-of-Experts as a solution, highlighting that MoE are much more than a scalability tool. We propose Dataset-Aware Mixture-of-Experts, DAMEX where we train the experts to become an `expert' of a dataset by learning to route each dataset tokens to its mapped expert. Experiments on Universal Object-Detection Benchmark show that we outperform the existing state-of-the-art by average +10.2 AP score and improve over our non-MoE baseline by average +2.0 AP score. We also observe consistent gains while mixing datasets with (1) limited availability, (2) disparate domains and (3) divergent label sets. Further, we qualitatively show that DAMEX is robust against expert representation collapse. Code is available at https://github.com/jinga-lala/DAMEX

Multi-agent reinforcement learning (MARL) research is faced with a trade-off: it either uses complex environments requiring large compute resources, which makes it inaccessible to researchers with limited resources, or relies on simpler dynamics for faster execution, which makes the transferability of the results to more realistic tasks challenging. Motivated by these challenges, we present Gigastep, a fully vectorizable, MARL environment implemented in JAX, capable of executing up to one billion environment steps per second on consumer-grade hardware. Its design allows for comprehensive MARL experimentation, including a complex, high-dimensional space defined by 3D dynamics, stochasticity, and partial observations. Gigastep supports both collaborative and adversarial tasks, continuous and discrete action spaces, and provides RGB image and feature vector observations, allowing the evaluation of a wide range of MARL algorithms. We validate Gigastep's usability through an extensive set of experiments, underscoring its role in widening participation and promoting inclusivity in the MARL research community.

This paper studies the use of a machine learning-based estimator as a control variate for mitigating the variance of Monte Carlo sampling. Specifically, we seek to uncover the key factors that influence the efficiency of control variates in reducing variance. We examine a prototype estimation problem that involves simulating the moments of a Sobolev function based on observations obtained from (random) quadrature nodes. Firstly, we establish an information-theoretic lower bound for the problem. We then study a specific quadrature rule that employs a nonparametric regression-adjusted control variate to reduce the variance of the Monte Carlo simulation. We demonstrate that this kind of quadrature rule can improve the Monte Carlo rate and achieve the minimax optimal rate under a sufficient smoothness assumption. Due to the Sobolev Embedding Theorem, the sufficient smoothness assumption eliminates the existence of rare and extreme events. Finally, we show that, in the presence of rare and extreme events, a truncated version of the Monte Carlo algorithm can achieve the minimax optimal rate while the control variate cannot improve the convergence rate.

Human commonsense understanding of the physical and social world is organized around intuitive theories. These theories support making causal and moral judgments. When something bad happens, we naturally ask: who did what, and why? A rich literature in cognitive science has studied people's causal and moral intuitions. This work has revealed a number of factors that systematically influence people's judgments, such as the violation of norms and whether the harm is avoidable or inevitable. We collected a dataset of stories from 24 cognitive science papers and developed a system to annotate each story with the factors they investigated. Using this dataset, we test whether large language models (LLMs) make causal and moral judgments about text-based scenarios that align with those of human participants. On the aggregate level, alignment has improved with more recent LLMs. However, using statistical analyses, we find that LLMs weigh the different factors quite differently from human participants. These results show how curated, challenge datasets combined with insights from cognitive science can help us go beyond comparisons based merely on aggregate metrics: we uncover LLMs implicit tendencies and show to what extent these align with human intuitions.

We propose a method to fuse frozen text-only large language models (LLMs) with pre-trained image encoder and decoder models, by mapping between their embedding spaces. Our model demonstrates a wide suite of multimodal capabilities: image retrieval, novel image generation, and multimodal dialogue. Ours is the first approach capable of conditioning on arbitrarily interleaved image and text inputs to generate coherent image (and text) outputs. To achieve strong performance on image generation, we propose an efficient mapping network to ground the LLM to an off-the-shelf text-to-image generation model. This mapping network translates hidden representations of text into the embedding space of the visual models, enabling us to leverage the strong text representations of the LLM for visual outputs. Our approach outperforms baseline generation models on tasks with longer and more complex language. In addition to novel image generation, our model is also capable of image retrieval from a prespecified dataset, and decides whether to retrieve or generate at inference time. This is done with a learnt decision module which conditions on the hidden representations of the LLM. Our model exhibits a wider range of capabilities compared to prior multimodal language models. It can process image-and-text inputs, and produce retrieved images, generated images, and generated text — outperforming non-LLM based generation models across several text-to-image tasks that measure context dependence.

Identifying latent variables and causal structures from observational data is essential to many real-world applications involving biological data, medical data, and unstructured data such as images and languages. However, this task can be highly challenging, especially when observed variables are generated by causally related latent variables and the relationships are nonlinear. In this work, we investigate the identification problem for nonlinear latent hierarchical causal models in which observed variables are generated by a set of causally related latent variables, and some latent variables may not have observed children. We show that the identifiability of causal structures and latent variables (up to invertible transformations) can be achieved under mild assumptions: on causal structures, we allow for multiple paths between any pair of variables in the graph, which relaxes latent tree assumptions in prior work; on structural functions, we permit general nonlinearity and multi-dimensional continuous variables, alleviating existing work's parametric assumptions. Specifically, we first develop an identification criterion in the form of novel identifiability guarantees for an elementary latent variable model. Leveraging this criterion, we show that both causal structures and latent variables of the hierarchical model can be identified asymptotically by explicitly constructing an estimation procedure. To the best of our knowledge, our work is the first to establish identifiability guarantees for both causal structures and latent variables in nonlinear latent hierarchical models.

Robust loss functions are essential for training deep neural networks in the presence of noisy labels. Some robust loss functions use Mean Absolute Error (MAE) as its necessary component. For example, the recently proposed Active Passive Loss (APL) uses MAE as its passive loss function. However, MAE treats every sample equally, slows down the convergence and can make training difficult. In this work, we propose a new class of theoretically robust passive loss functions different from MAE, namely *Normalized Negative Loss Functions* (NNLFs), which focus more on memorized clean samples. By replacing the MAE in APL with our proposed NNLFs, we improve APL and propose a new framework called *Active Negative Loss* (ANL). Experimental results on benchmark and real-world datasets demonstrate that the new set of loss functions created by our ANL framework can outperform state-of-the-art methods. The code is available at https://github.com/Virusdoll/Active-Negative-Loss.

Embedding-based retrieval methods construct vector indices to search for document representations that are most similar to the query representations. They are widely used in document retrieval due to low latency and decent recall performance. Recent research indicates that deep retrieval solutions offer better model quality, but are hindered by unacceptable serving latency and the inability to support document updates. In this paper, we aim to enhance the vector index with end-to-end deep generative models, leveraging the differentiable advantages of deep retrieval models while maintaining desirable serving efficiency. We propose Model-enhanced Vector Index (MEVI), a differentiable model-enhanced index empowered by a twin-tower representation model. MEVI leverages a Residual Quantization (RQ) codebook to bridge the sequence-to-sequence deep retrieval and embedding-based models. To substantially reduce the inference time, instead of decoding the unique document ids in long sequential steps, we first generate some semantic virtual cluster ids of candidate documents in a small number of steps, and then leverage the well-adapted embedding vectors to further perform a fine-grained search for the relevant documents in the candidate virtual clusters. We empirically show that our model achieves better performance on the commonly used academic benchmarks MSMARCO Passage and Natural Questions, with comparable serving latency to dense retrieval solutions.

In this work, we address 3D novel class discovery (NCD) that discovers novel classes from an unlabeled dataset by leveraging the knowledge of disjoint known classes. The key challenge of 3D NCD is that learned features by known class recognition are heavily biased and hinder generalization to novel classes. Since geometric parts are more generalizable across different classes, we propose to decompose novel into known parts, coined DNIK, to mitigate the above problems. DNIK learns a part concept bank encoding rich part geometric patterns from known classes so that novel 3D shapes can be represented as part concept compositions to facilitate cross-category generalization. Moreover, we formulate three constraints on part concepts to ensure diverse part concepts without collapsing. A part relation encoding module (PRE) is also developed to leverage part-wise spatial relations for better recognition. We construct three 3D NCD tasks for evaluation and extensive experiments show that our method achieves significantly superior results than SOTA baselines (+11.7%, +14.1%, and +16.3% improvements on average for three tasks, respectively). Code and data will be released.

We present a new representation learning framework, Intensity Profile Projection, for continuous-time dynamic network data. Given triples $(i,j,t)$, each representing a time-stamped ($t$) interaction between two entities ($i,j$), our procedure returns a continuous-time trajectory for each node, representing its behaviour over time. The framework consists of three stages: estimating pairwise intensity functions, e.g. via kernel smoothing; learning a projection which minimises a notion of intensity reconstruction error; and constructing evolving node representations via the learned projection. The trajectories satisfy two properties, known as structural and temporal coherence, which we see as fundamental for reliable inference. Moreoever, we develop estimation theory providing tight control on the error of any estimated trajectory, indicating that the representations could even be used in quite noise-sensitive follow-on analyses. The theory also elucidates the role of smoothing as a bias-variance trade-off, and shows how we can reduce the level of smoothing as the signal-to-noise ratio increases on account of the algorithm `borrowing strength' across the network.

Inductive Conformal Prediction (ICP) provides a practical and effective approach for equipping deep learning models with uncertainty estimates in the form of set-valued predictions which are guaranteed to contain the ground truth with high probability. Despite the appeal of this coverage guarantee, these sets may not be efficient: the size and contents of the prediction sets are not directly controlled, and instead depend on the underlying model and choice of score function. To remedy this, recent work has proposed learning model and score function parameters using data to directly optimize the efficiency of the ICP prediction sets. While appealing, the generalization theory for such an approach is lacking: direct optimization of empirical efficiency may yield prediction sets that are either no longer efficient on test data, or no longer obtain the required coverage on test data. In this work, we use PAC-Bayes theory to obtain generalization bounds on both the coverage and the efficiency of set-valued predictors which can be directly optimized to maximize efficiency while satisfying a desired test coverage. In contrast to prior work, our framework allows us to utilize the entire calibration dataset to learn the parameters of the model and score function, instead of requiring a separate hold-out set for obtaining test-time coverage guarantees. We leverage these theoretical results to provide a practical algorithm for using calibration data to simultaneously fine-tune the parameters of a model and score function while guaranteeing test-time coverage and efficiency of the resulting prediction sets. We evaluate the approach on regression and classification tasks, and outperform baselines calibrated using a Hoeffding bound-based PAC guarantee on ICP, especially in the low-data regime.

Predicting the effects of mutations in proteins is critical to many applications, from understanding genetic disease to designing novel proteins that can address our most pressing challenges in climate, agriculture and healthcare. Despite a surge in machine learning-based protein models to tackle these questions, an assessment of their respective benefits is challenging due to the use of distinct, often contrived, experimental datasets, and the variable performance of models across different protein families. Addressing these challenges requires scale. To that end we introduce ProteinGym, a large-scale and holistic set of benchmarks specifically designed for protein fitness prediction and design. It encompasses both a broad collection of over 250 standardized deep mutational scanning assays, spanning millions of mutated sequences, as well as curated clinical datasets providing high-quality expert annotations about mutation effects. We devise a robust evaluation framework that combines metrics for both fitness prediction and design, factors in known limitations of the underlying experimental methods, and covers both zero-shot and supervised settings. We report the performance of a diverse set of over 70 high-performing models from various subfields (eg., alignment-based, inverse folding) into a unified benchmark suite. We open source the corresponding codebase, datasets, MSAs, structures, model predictions and develop a user-friendly website that facilitates data access and analysis.

Hyperbolic spaces have been quite popular in the recent past for representing hierarchically organized data. Further, several classification algorithms for data in these spaces have been proposed in the literature. These algorithms mainly use either hyperplanes or geodesics for decision boundaries in a large margin classifiers setting leading to a non-convex optimization problem. In this paper, we propose a novel large margin classifier based on horospherical decision boundaries that leads to a geodesically convex optimization problem that can be optimized using any Riemannian gradient descent technique guaranteeing a globally optimal solution. We present several experiments depicting the competitive performance of our classifier in comparison to SOTA.

We consider the problem of traffic accident analysis on a road network based on road network connections and traffic volume. Previous works have designed various deep-learning methods using historical records to predict traffic accident occurrences. However, there is a lack of consensus on how accurate existing methods are, and a fundamental issue is the lack of public accident datasets for comprehensive evaluations. This paper constructs a large-scale, unified dataset of traffic accident records from official reports of various states in the US, totaling 9 million records, accompanied by road networks and traffic volume reports. Using this new dataset, we evaluate existing deep-learning methods for predicting the occurrence of accidents on road networks. Our main finding is that graph neural networks such as GraphSAGE can accurately predict the number of accidents on roads with less than 22% mean absolute error (relative to the actual count) and whether an accident will occur or not with over 87% AUROC, averaged over states. We achieve these results by using multitask learning to account for cross-state variabilities (e.g., availability of accident labels) and transfer learning to combine traffic volume with accident prediction. Ablation studies highlight the importance of road graph-structural features, amongst other features. Lastly, we discuss the implications of the analysis and develop a package for easily using our new dataset.

We consider the problem of regret minimization in non-parametric stochastic bandits. When the rewards are known to be bounded from above, there exists asymptotically optimal algorithms, with asymptotic regret depending on an infimum of Kullback-Leibler divergences (KL). These algorithms are computationally expensive and require storing all past rewards, thus simpler but non-optimal algorithms are often used instead. We introduce several methods to approximate the infimum KL which reduce drastically the computational and memory costs of existing optimal algorithms, while keeping their regret guaranties. We apply our findings to design new variants of the MED and IMED algorithms, and demonstrate their interest with extensive numerical simulations.

Encoding models have been used to assess how the human brain represents concepts in language and vision. While language and vision rely on similar concept representations, current encoding models are typically trained and tested on brain responses to each modality in isolation. Recent advances in multimodal pretraining have produced transformers that can extract aligned representations of concepts in language and vision. In this work, we used representations from multimodal transformers to train encoding models that can transfer across fMRI responses to stories and movies. We found that encoding models trained on brain responses to one modality can successfully predict brain responses to the other modality, particularly in cortical regions that represent conceptual meaning. Further analysis of these encoding models revealed shared semantic dimensions that underlie concept representations in language and vision. Comparing encoding models trained using representations from multimodal and unimodal transformers, we found that multimodal transformers learn more aligned representations of concepts in language and vision. Our results demonstrate how multimodal transformers can provide insights into the brain’s capacity for multimodal processing.

Pseudo-labeling has emerged as a popular and effective approach for utilizing unlabeled data. However, in the context of semi-supervised multi-label learning (SSMLL), conventional pseudo-labeling methods encounter difficulties when dealing with instances associated with multiple labels and an unknown label count. These limitations often result in the introduction of false positive labels or the neglect of true positive ones. To overcome these challenges, this paper proposes a novel solution called Class-Aware Pseudo-Labeling (CAP) that performs pseudo-labeling in a class-aware manner. The proposed approach introduces a regularized learning framework incorporating class-aware thresholds, which effectively control the assignment of positive and negative pseudo-labels for each class. Notably, even with a small proportion of labeled examples, our observations demonstrate that the estimated class distribution serves as a reliable approximation. Motivated by this finding, we develop a class-distribution-aware thresholding strategy to ensure the alignment of pseudo-label distribution with the true distribution. The correctness of the estimated class distribution is theoretically verified, and a generalization error bound is provided for our proposed method. Extensive experiments on multiple benchmark datasets confirm the efficacy of CAP in addressing the challenges of SSMLL problems.

Common statistical measures of uncertainty such as $p$-values and confidence intervals quantify the uncertainty due to sampling, that is, the uncertainty due to not observing the full population. However, sampling is not the only source of uncertainty. In practice, distributions change between locations and across time. This makes it difficult to gather knowledge that transfers across data sets. We propose a measure of instability that quantifies the distributional instability of a statistical parameter with respect to Kullback-Leibler divergence, that is, the sensitivity of the parameter under general distributional perturbations within a Kullback-Leibler divergence ball. In addition, we quantify the instability of parameters with respect to directional or variable-specific shifts. Measuring instability with respect to directional shifts can be used to detect under which kind of distribution shifts a statistical conclusion might be reversed. We discuss how such knowledge can inform data collection for transfer learning of statistical parameters under shifted distributions. We evaluate the performance of the proposed measure on real data and show that it can elucidate the distributional instability of a parameter with respect to certain shifts and can be used to improve estimation accuracy under shifted distributions.