NeurIPS 2023 Papers

The objective of pedestrian trajectory prediction is to estimate the future paths of pedestrians by leveraging historical observations, which plays a vital role in ensuring the safety of self-driving vehicles and navigation robots. Previous works usually rely on a sufficient amount of observation time to accurately predict future trajectories. However, there are many real-world situations where the model lacks sufficient time to observe, such as when pedestrians abruptly emerge from blind spots, resulting in inaccurate predictions and even safety risks. Therefore, it is necessary to perform trajectory prediction based on instantaneous observations, which has rarely been studied before. In this paper, we propose a Bi-directional Consistent Diffusion framework tailored for instantaneous trajectory prediction, named BCDiff. At its heart, we develop two coupled diffusion models by designing a mutual guidance mechanism which can bidirectionally and consistently generate unobserved historical trajectories and future trajectories step-by-step, to utilize the complementary information between them. Specifically, at each step, the predicted unobserved historical trajectories and limited observed trajectories guide one diffusion model to generate future trajectories, while the predicted future trajectories and observed trajectories guide the other diffusion model to predict unobserved historical trajectories. Given the presence of relatively high noise in the generated trajectories during the initial steps, we introduce a gating mechanism to learn the weights between the predicted trajectories and the limited observed trajectories for automatically balancing their contributions. By means of this iterative and mutually guided generation process, both the future and unobserved historical trajectories undergo continuous refinement, ultimately leading to accurate predictions. Essentially, BCDiff is an encoder-free framework that can be compatible with existing trajectory prediction models in principle. Experiments show that our proposed BCDiff significantly improves the accuracy of instantaneous trajectory prediction on the ETH/UCY and Stanford Drone datasets, compared to related approaches.

We propose a Gaussian manifold variational auto-encoder (GM-VAE) whose latent space consists of a set of Gaussian distributions. It is known that the set of the univariate Gaussian distributions with the Fisher information metric form a hyperbolic space, which we call a Gaussian manifold. To learn the VAE endowed with the Gaussian manifolds, we propose a pseudo-Gaussian manifold normal distribution based on the Kullback-Leibler divergence, a local approximation of the squared Fisher-Rao distance, to define a density over the latent space. We demonstrate the efficacy of GM-VAE on two different tasks: density estimation of image datasets and state representation learning for model-based reinforcement learning. GM-VAE outperforms the other variants of hyperbolic- and Euclidean-VAEs on density estimation tasks and shows competitive performance in model-based reinforcement learning. We observe that our model provides strong numerical stability, addressing a common limitation reported in previous hyperbolic-VAEs. The implementation is available at https://github.com/ml-postech/GM-VAE.

We study core-set construction algorithms for the task of Diversity Maximization under fairness/partition constraint. Given a set of points $P$ in a metric space partitioned into $m$ groups, and given $k_1,\ldots,k_m$, the goal of this problem is to pick $k_i$ points from each group $i$ such that the overall diversity of the $k=\sum_i k_i$ picked points is maximized. We consider two natural diversity measures: sum-of-pairwise distances and sum-of-nearest-neighbor distances, and show improved core-set construction algorithms with respect to these measures. More precisely, we show the first constant factor core-set w.r.t. sum-of-pairwise distances whose size is independent of the size of the dataset and the aspect ratio. Second, we show the first core-set w.r.t. the sum-of-nearest-neighbor distances. Finally, we run several experiments showing the effectiveness of our core-set approach. In particular, we apply constrained diversity maximization to summarize a set of timed messages that takes into account the messages' recency. Specifically, the summary should include more recent messages compared to older ones. This is a real task in one of the largest communication platforms, affecting the experience of hundreds of millions daily active users. By utilizing our core-set method for this task, we achieve a 100x speed-up while losing the diversity by only a few percent. Moreover, our approach allows us to improve the space usage of the algorithm in the streaming setting.

Federated learning (FL) research has made progress in developing algorithms for distributed learning of global models, as well as algorithms for local personalization of those common models to the specifics of each client’s local data distribution. However, different FL problems may require different personalization strategies, and it may not even be possible to define an effective one-size-fits-all personalization strategy for all clients: Depending on how similar each client’s optimal predictor is to that of the global model, different personalization strategies may be preferred. In this paper, we consider the federated meta-learning problem of learning personalization strategies. Specifically, we consider meta-nets that induce the batch-norm and learning rate parameters for each client given local data statistics. By learning these meta-nets through FL, we allow the whole FL network to collaborate in learning a customized personalization strategy for each client. Empirical results show that this framework improves on a range of standard hand-crafted personalization baselines in both label and feature shift situations.

Riemannian diffusion models draw inspiration from standard Euclidean space diffusion models to learn distributions on general manifolds. Unfortunately, the additional geometric complexity renders the diffusion transition term inexpressible in closed form, so prior methods resort to imprecise approximations of the score matching training objective that degrade performance and preclude applications in high dimensions. In this work, we reexamine these approximations and propose several practical improvements. Our key observation is that most relevant manifolds are symmetric spaces, which are much more amenable to computation. By leveraging and combining various ans\"{a}tze, we can quickly compute relevant quantities to high precision. On low dimensional datasets, our correction produces a noticeable improvement and is competitive with other techniques. Additionally, we show that our method enables us to scale to high dimensional tasks on nontrivial manifolds, including $SU(n)$ lattices in the context of lattice quantum chromodynamics (QCD). Finally, we apply our models to contrastively learned hyperspherical embeddings, curbing the representation collapse problem in the projection head and closing the gap between theory and practice.

There is substantial experimental evidence that learning and memory-related behaviours rely on local synaptic changes, but the search for distinct plasticity rules has been driven by human intuition, with limited success for multiple, co-active plasticity rules in biological networks. More recently, automated meta-learning approaches have been used in simplified settings, such as rate networks and small feed-forward spiking networks. Here, we develop a simulation-based inference (SBI) method for sequentially filtering plasticity rules through an increasingly fine mesh of constraints that can be modified on-the-fly. This method, _filter SBI_, allows us to infer entire families of complex and co-active plasticity rules in spiking networks. We first consider flexibly parameterized doublet (Hebbian) rules, and find that the set of inferred rules contains solutions that extend and refine -and also reject- predictions from mean-field theory. Next, we expand the search space of plasticity rules by modelling them as multi-layer perceptrons that combine several plasticity-relevant factors, such as weight, voltage, triplets and co-dependency. Out of the millions of possible rules, we identify thousands of unique rule combinations that satisfy biological constraints like plausible activity and weight dynamics. The resulting rules can be used as a starting point for further investigations into specific network computations, and already suggest refinements and predictions for classical experimental approaches on plasticity. This flexible approach for principled exploration of complex plasticity rules in large recurrent spiking networks presents the most advanced search tool to date for enabling robust predictions and deep insights into the plasticity mechanisms underlying brain function.

Simulation-Based Inference (SBI) is a common name for an emerging family of approaches that infer the model parameters when the likelihood is intractable. Existing SBI methods either approximate the likelihood, such as Approximate Bayesian Computation (ABC) or directly model the posterior, such as Sequential Neural Posterior Estimation (SNPE). While ABC is efficient on low-dimensional problems, on higher-dimensional tasks, it is generally outperformed by SNPE, which leverages function approximation. In this paper, we propose Pseudo-Likelihood Inference (PLI), a new method that brings neural approximation into ABC, making it competitive on challenging Bayesian system identification tasks. By utilizing integral probability metrics, we introduce a smooth likelihood kernel with an adaptive bandwidth that is updated based on information-theoretic trust regions. Thanks to this formulation, our method (i) allows for optimizing neural posteriors via gradient descent, (ii) does not rely on summary statistics, and (iii) enables multiple observations as input. In comparison to SNPE, it leads to improved performance when more data is available. The effectiveness of PLI is evaluated on four classical SBI benchmark tasks and on a highly dynamic physical system, showing particular advantages on stochastic simulations and multi-modal posterior landscapes.

This paper studies the behaviour of two-layer fully connected networks with linear activations trained with gradient flow on the square loss. We show how the optimization process carries an implicit bias on the parameters that depends on the scale of its initialization. The main result of the paper is a variational characterization of the loss minimizers retrieved by the gradient flow for a specific initialization shape. This characterization reveals that, in the small scale initialization regime, the linear neural network's hidden layer is biased toward having a low-rank structure. To complement our results, we showcase a hidden mirror flow that tracks the dynamics of the singular values of the weights matrices and describe their time evolution. We support our findings with numerical experiments illustrating the phenomena.

Representation learning assumes that real-world data is generated by a few semantically meaningful generative factors (i.e., sources of variation) and aims to discover them in the latent space. These factors are expected to be causally disentangled, meaning that distinct factors are encoded into separate latent variables, and changes in one factor will not affect the values of the others. Compared to statistical independence, causal disentanglement allows more controllable data generation, improved robustness, and better generalization. However, most existing work assumes unconfoundedness in the discovery process, that there are no common causes to the generative factors and thus obtain only statistical independence. In this paper, we recognize the importance of modeling confounders in discovering causal generative factors. Unfortunately, such factors are not identifiable without proper inductive bias. We fill the gap by introducing a framework entitled Confounded-Disentanglement (C-Disentanglement), the first framework that explicitly introduces the inductive bias of confounder via labels from domain expertise. In addition, we accordingly propose an approach to sufficiently identify the causally-disentangled factors under any inductive bias of the confounder. We conduct extensive experiments on both synthetic and real-world datasets. Our method demonstrates competitive results compared to various SOTA baselines in obtaining causally disentangled features and downstream tasks under domain shifts.

Flexible models for probability distributions are an essential ingredient in many machine learning tasks. We develop and investigate a new class of probability distributions, which we call a Squared Neural Family (SNEFY), formed by squaring the 2-norm of a neural network and normalising it with respect to a base measure. Following the reasoning similar to the well established connections between infinitely wide neural networks and Gaussian processes, we show that SNEFYs admit closed form normalising constants in many cases of interest, thereby resulting in flexible yet fully tractable density models. SNEFYs strictly generalise classical exponential families, are closed under conditioning, and have tractable marginal distributions. Their utility is illustrated on a variety of density estimation, conditional density estimation, and density estimation with missing data tasks.

This paper studies the problem of Anytime-Competitive Markov Decision Process (A-CMDP). Existing works on Constrained Markov Decision Processes (CMDPs) aim to optimize the expected reward while constraining the expected cost over random dynamics, but the cost in a specific episode can still be unsatisfactorily high. In contrast, the goal of A-CMDP is to optimize the expected reward while guaranteeing a bounded cost in each round of any episode against a policy prior. We propose a new algorithm, called Anytime-Competitive Reinforcement Learning (ACRL), which provably guarantees the anytime cost constraints. The regret analysis shows the policy asymptotically matches the optimal reward achievable under the anytime competitive constraints. Experiments on the application of carbon-intelligent computing verify the reward performance and cost constraint guarantee of ACRL.

Discovering causal relationship using multivariate functional data has received a significant amount of attention very recently. In this article, we introduce a functional linear structural equation model for causal structure learning when the underlying graph involving the multivariate functions may have cycles. To enhance interpretability, our model involves a low-dimensional causal embedded space such that all the relevant causal information in the multivariate functional data is preserved in this lower-dimensional subspace. We prove that the proposed model is causally identifiable under standard assumptions that are often made in the causal discovery literature. To carry out inference of our model, we develop a fully Bayesian framework with suitable prior specifications and uncertainty quantification through posterior summaries. We illustrate the superior performance of our method over existing methods in terms of causal graph estimation through extensive simulation studies. We also demonstrate the proposed method using a brain EEG dataset.

Given the rich visual information available in each glance, humans can internally direct their visual attention to enhance goal-relevant information---a capacity often absent in standard vision models. Here we introduce cognitively and biologically-inspired long-range modulatory pathways to enable `cognitive steering’ in vision models. First, we show that models equipped with these feedback pathways naturally show improved image recognition, adversarial robustness, and increased brain alignment, relative to baseline models. Further, these feedback projections from the final layer of the vision backbone provide a meaningful steering interface, where goals can be specified as vectors in the output space. We show that there are effective ways to steer the model that dramatically improve recognition of categories in composite images of multiple categories, succeeding where baseline feed-forward models without flexible steering fail. And, our multiplicative modulatory motif prevents rampant hallucination of the top-down goal category, dissociating what the model is looking for, from what it is looking at. Thus, these long-range modulatory pathways enable new behavioral capacities for goal-directed visual encoding, offering a flexible communication interface between cognitive and visual systems.

A popular benchmark for intra-patient lung registration is provided by the DIR-LAB COPDgene dataset consisting of large-motion in- and expiratory breath-hold CT pairs. This dataset alone, however, does not provide enough samples to properly train state-of-the-art deep learning methods. Other public datasets often also provide only small sample sizes or include primarily small motions between scans that do not translate well to larger deformations. For point-based geometric registration, the PVT1010 dataset provides a large number of vessel point clouds without any correspondences and a labeled test set corresponding to the COPDgene cases. However, the absence of correspondences for supervision complicates training, and a fair comparison with image-based algorithms is infeasible, since CT scans for the training data are not publicly available. We here provide a combined benchmark for image- and point-based registration approaches. We curated a total of 248 public multi-centric in- and expiratory lung CT scans from 124 patients, which show large motion between scans, processed them to ensure sufficient homogeneity between the data and generated vessel point clouds that are well distributed even deeper inside the lungs. For supervised training, we provide vein and artery segmentations of the vessels and multiple thousand image-derived keypoint correspondences for each pair. For validation, we provide multiple scan pairs with manual landmark annotations. Finally, as first baselines on our new benchmark, we evaluate several image and point cloud registration methods on the dataset.

Obtaining accurate solutions to the Schrödinger equation is the key challenge in computational quantum chemistry. Deep-learning-based Variational Monte Carlo (DL-VMC) has recently outperformed conventional approaches in terms of accuracy, but only at large computational cost. Whereas in many domains models are trained once and subsequently applied for inference, accurate DL-VMC so far requires a full optimization for every new problem instance, consuming thousands of GPUhs even for small molecules. We instead propose a DL-VMC model which has been pre-trained using self-supervised wavefunction optimization on a large and chemically diverse set of molecules. Applying this model to new molecules without any optimization, yields wavefunctions and absolute energies that outperform established methods such as CCSD(T)-2Z. To obtain accurate relative energies, only few fine-tuning steps of this base model are required. We accomplish this with a fully end-to-end machine-learned model, consisting of an improved geometry embedding architecture and an existing SE(3)-equivariant model to represent molecular orbitals. Combining this architecture with continuous sampling of geometries, we improve zero-shot accuracy by two orders of magnitude compared to the state of the art. We extensively evaluate the accuracy, scalability and limitations of our base model on a wide variety of test systems.

Data valuation, a growing field that aims at quantifying the usefulness of individual data sources for training machine learning (ML) models, faces notable yet often overlooked privacy challenges. This paper studies these challenges with a focus on KNN-Shapley, one of the most practical data valuation methods nowadays. We first emphasize the inherent privacy risks of KNN-Shapley, and demonstrate the significant technical challenges in adapting KNN-Shapley to accommodate differential privacy (DP). To overcome these challenges, we introduce TKNN-Shapley, a refined variant of KNN-Shapley that is privacy-friendly, allowing for straightforward modifications to incorporate DP guarantee (DP-TKNN-Shapley). We show that DP-TKNN-Shapley has several advantages and offers a superior privacy-utility tradeoff compared to naively privatized KNN-Shapley. Moreover, even non-private TKNN-Shapley matches KNN-Shapley's performance in discerning data quality. Overall, our findings suggest that TKNN-Shapley is a promising alternative to KNN-Shapley, particularly for real-world applications involving sensitive data.

While distant supervision has been extensively explored and exploited in NLP tasks like named entity recognition, a major obstacle stems from the inevitable noisy distant labels tagged unsupervisedly. A few past works approach this problem by adopting a self-training framework with a sample-selection mechanism. In this work, we innovatively identify two types of biases that were omitted by prior work, and these biases lead to inferior performance of the distant-supervised NER setup. First, we characterize the noise concealed in the distant labels as highly structural rather than fully randomized. Second, the self-training framework would ubiquitously introduce an inherent bias that causes erroneous behavior in both sample selection and eventually prediction. To cope with these problems, we propose a novel self-training framework, dubbed DesERT. This framework augments the conventional NER predicative pathway to a dual form that effectively adapts the sample-selection process to conform to its innate distributional-bias structure. The other crucial component of DesERT composes a debiased module aiming to enhance the token representations, hence the quality of the pseudo-labels. Extensive experiments are conducted to validate the DesERT. The results show that our framework establishes a new state-of-art performance, it achieves a +2.22% average F1 score improvement on five standardized benchmarking datasets. Lastly, DesERT demonstrates its effectiveness under a new DSNER benchmark where additional distant supervision comes from the ChatGPT model.

We give sharper bounds for uniformly stable randomized algorithms in a PAC-Bayesian framework, which improve the existing results by up to a factor of $\sqrt{n}$ (ignoring a log factor), where $n$ is the sample size. The key idea is to bound the moment generating function of the generalization gap using concentration of weakly dependent random variables due to Bousquet et al (2020). We introduce an assumption of sub-exponential stability parameter, which allows a general treatment that we instantiate in two applications: stochastic gradient descent and randomized coordinate descent. Our results eliminate the requirement of strong convexity from previous results, and hold for non-smooth convex problems.

We propose conducting locally differentially private (LDP) estimation with the aid of a small amount of public data to enhance the performance of private estimation. Specifically, we introduce an efficient algorithm called Locally differentially Private Decision Tree (LPDT) for LDP regression. We first use the public data to grow a decision tree partition and then fit an estimator according to the partition privately. From a theoretical perspective, we show that LPDT is $\varepsilon$-LDP and has a mini-max optimal convergence rate under a mild assumption of similarity between public and private data, whereas the lower bound of the convergence rate of LPDT without public data is strictly slower, which implies that the public data helps to improve the convergence rates of LDP estimation. We conduct experiments on both synthetic and real-world data to demonstrate the superior performance of LPDT compared with other state-of-the-art LDP regression methods. Moreover, we show that LPDT remains effective despite considerable disparities between public and private data.