NeurIPS 2023 Papers

Anomaly detection (AD) is the machine learning task of identifying highly discrepant abnormal samples by solely relying on the consistency of the normal training samples. Under the constraints of a distribution shift, the assumption that training samples and test samples are drawn from the same distribution breaks down. In this work, by leveraging tools from causal inference we attempt to increase the resilience of anomaly detection models to different kinds of distribution shifts. We begin by elucidating a simple yet necessary statistical property that ensures invariant representations, which is critical for robust AD under both domain and covariate shifts. From this property, we derive a regularization term which, when minimized, leads to partial distribution invariance across environments. Through extensive experimental evaluation on both synthetic and real-world tasks, covering a range of six different AD methods, we demonstrated significant improvements in out-of-distribution performance. Under both covariate and domain shift, models regularized with our proposed term showed marked increased robustness. Code is available at: https://github.com/JoaoCarv/invariant-anomaly-detection

We focus on the problem of generating high-quality, private synthetic glucose traces, a task generalizable to many other time series sources. Existing methods for time series data synthesis, such as those using Generative Adversarial Networks (GANs), are not able to capture the innate characteristics of glucose data and cannot provide any formal privacy guarantees without severely degrading the utility of the synthetic data. In this paper we present GlucoSynth, a novel privacy-preserving GAN framework to generate synthetic glucose traces. The core intuition behind our approach is to conserve relationships amongst motifs (glucose events) within the traces, in addition to temporal dynamics. Our framework incorporates differential privacy mechanisms to provide strong formal privacy guarantees. We provide a comprehensive evaluation on the real-world utility of the data using 1.2 million glucose traces; GlucoSynth outperforms all previous methods in its ability to generate high-quality synthetic glucose traces with strong privacy guarantees.

The core components of many modern neural network architectures, such as transformers, convolutional, or graph neural networks, can be expressed as linear layers with *weight-sharing*. Kronecker-Factored Approximate Curvature (K-FAC), a second-order optimisation method, has shown promise to speed up neural network training and thereby reduce computational costs. However, there is currently no framework to apply it to generic architectures, specifically ones with linear weight-sharing layers. In this work, we identify two different settings of linear weight-sharing layers which motivate two flavours of K-FAC -- *expand* and *reduce*. We show that they are exact for deep linear networks with weight-sharing in their respective setting. Notably, K-FAC-reduce is generally faster than K-FAC-expand, which we leverage to speed up automatic hyperparameter selection via optimising the marginal likelihood for a Wide ResNet. Finally, we observe little difference between these two K-FAC variations when using them to train both a graph neural network and a vision transformer. However, both variations are able to reach a fixed validation metric target in $50$-$75$\% of the number of steps of a first-order reference run, which translates into a comparable improvement in wall-clock time. This highlights the potential of applying K-FAC to modern neural network architectures.

Recently, Spiking Neural Networks (SNNs), enjoying extreme energy efficiency, have drawn much research attention on 2D visual recognition and shown gradually increasing application potential. However, it still remains underexplored whether SNNs can be generalized to 3D recognition. To this end, we present Spiking PointNet in the paper, the first spiking neural model for efficient deep learning on point clouds. We discover that the two huge obstacles limiting the application of SNNs in point clouds are: the intrinsic optimization obstacle of SNNs that impedes the training of a big spiking model with large time steps, and the expensive memory and computation cost of PointNet that makes training a big spiking point model unrealistic. To solve the problems simultaneously, we present a trained-less but learning-more paradigm for Spiking PointNet with theoretical justifications and in-depth experimental analysis. In specific, our Spiking PointNet is trained with only a single time step but can obtain better performance with multiple time steps inference, compared to the one trained directly with multiple time steps. We conduct various experiments on ModelNet10, ModelNet40 to demonstrate the effectiveness of Sipiking PointNet. Notably, our Spiking PointNet even can outperform its ANN counterpart, which is rare in the SNN field thus providing a potential research direction for the following work. Moreover, Spiking PointNet shows impressive speedup and storage saving in the training phase. Our code is open-sourced at https://github.com/DayongRen/Spiking-PointNet.

We introduce OpenShape, a method for learning multi-modal joint representations of text, image, and point clouds. We adopt the commonly used multi-modal contrastive learning framework for representation alignment, but with a specific focus on scaling up 3D representations to enable open-world 3D shape understanding. To achieve this, we scale up training data by ensembling multiple 3D datasets and propose several strategies to automatically filter and enrich noisy text descriptions. We also explore and compare strategies for scaling 3D backbone networks and introduce a novel hard negative mining module for more efficient training. We evaluate OpenShape on zero-shot 3D classification benchmarks and demonstrate its superior capabilities for open-world recognition. Specifically, OpenShape achieves a zero-shot accuracy of 46.8% on the 1,156-category Objaverse-LVIS benchmark, compared to less than 10% for existing methods. OpenShape also achieves an accuracy of 85.3% on ModelNet40, outperforming previous zero-shot baseline methods by 20% and performing on par with some fully-supervised methods. Furthermore, we show that our learned embeddings encode a wide range of visual and semantic concepts (e.g., subcategories, color, shape, style) and facilitate fine-grained text-3D and image-3D interactions. Due to their alignment with CLIP embeddings, our learned shape representations can also be integrated with off-the-shelf CLIP-based models for various applications, such as point cloud captioning and point cloud-conditioned image generation.

We derive the first finite-time logarithmic Bayes regret upper bounds for Bayesian bandits. In a multi-armed bandit, we obtain $O(c_\Delta \log n)$ and $O(c_h \log^2 n)$ upper bounds for an upper confidence bound algorithm, where $c_h$ and $c_\Delta$ are constants depending on the prior distribution and the gaps of bandit instances sampled from it, respectively. The latter bound asymptotically matches the lower bound of Lai (1987). Our proofs are a major technical departure from prior works, while being simple and general. To show the generality of our techniques, we apply them to linear bandits. Our results provide insights on the value of prior in the Bayesian setting, both in the objective and as a side information given to the learner. They significantly improve upon existing $\tilde{O}(\sqrt{n})$ bounds, which have become standard in the literature despite the logarithmic lower bound of Lai (1987).

Invariant graph representation learning aims to learn the invariance among data from different environments for out-of-distribution generalization on graphs. As the graph environment partitions are usually expensive to obtain, augmenting the environment information has become the de facto approach. However, the usefulness of the augmented environment information has never been verified. In this work, we find that it is fundamentally impossible to learn invariant graph representations via environment augmentation without additional assumptions. Therefore, we develop a set of minimal assumptions, including variation sufficiency and variation consistency, for feasible invariant graph learning. We then propose a new framework Graph invAriant Learning Assistant (GALA). GALA incorporates an assistant model that needs to be sensitive to graph environment changes or distribution shifts. The correctness of the proxy predictions by the assistant model hence can differentiate the variations in spurious subgraphs. We show that extracting the maximally invariant subgraph to the proxy predictions provably identifies the underlying invariant subgraph for successful OOD generalization under the established minimal assumptions. Extensive experiments on datasets including DrugOOD with various graph distribution shifts confirm the effectiveness of GALA.

Hierarchical Reinforcement Learning (HRL) algorithms can perform planning at multiple levels of abstraction. Empirical results have shown that state or temporal abstractions might significantly improve the sample efficiency of algorithms. Yet, we still do not have a complete understanding of the basis of those efficiency gains nor any theoretically grounded design rules. In this paper, we derive a lower bound on the sample complexity for the considered class of goal-conditioned HRL algorithms. The proposed lower bound empowers us to quantify the benefits of hierarchical decomposition and leads to the design of a simple Q-learning-type algorithm that leverages hierarchical decompositions. We empirically validate our theoretical findings by investigating the sample complexity of the proposed hierarchical algorithm on a spectrum of tasks (hierarchical $n$-rooms, Gymnasium's Taxi). The hierarchical $n$-rooms tasks were designed to allow us to dial their complexity over multiple orders of magnitude. Our theory and algorithmic findings provide a step towards answering the foundational question of quantifying the improvement hierarchical decomposition offers over monolithic solutions in reinforcement learning.

In this work we consider the problem of differentially private computation of quantiles for the data, especially the highest quantiles such as maximum, but with an unbounded range for the dataset. We show that this can be done efficiently through a simple invocation of $\texttt{AboveThreshold}$, a subroutine that is iteratively called in the fundamental Sparse Vector Technique, even when there is no upper bound on the data. In particular, we show that this procedure can give more accurate and robust estimates on the highest quantiles with applications towards clipping that is essential for differentially private sum and mean estimation. In addition, we show how two invocations can handle the fully unbounded data setting. Within our study, we show that an improved analysis of $\texttt{AboveThreshold}$ can improve the privacy guarantees for the widely used Sparse Vector Technique that is of independent interest. We give a more general characterization of privacy loss for $\texttt{AboveThreshold}$ which we immediately apply to our method for improved privacy guarantees. Our algorithm only requires one $O(n)$ pass through the data, which can be unsorted, and each subsequent query takes $O(1)$ time. We empirically compare our unbounded algorithm with the state-of-the-art algorithms in the bounded setting. For inner quantiles, we find that our method often performs better on non-synthetic datasets. For the maximal quantiles, which we apply to differentially private sum computation, we find that our method performs significantly better.

Network embedding plays a significant role in a variety of applications. To capture the topology of the network, most of the existing network embedding algorithms follow a sampling training procedure, which maximizes the similarity (e.g., embedding vectors' dot product) between positively sampled node pairs and minimizes the similarity between negatively sampled node pairs in the embedding space. Typically, close node pairs function as positive samples while distant node pairs are usually considered as negative samples. However, under different or even competing sampling strategies, some methods champion sampling distant node pairs as positive samples to encapsulate longer distance information in link prediction, whereas others advocate adding close nodes into the negative sample set to boost the performance of node recommendation. In this paper, we seek to understand the intrinsic relationships between these competing strategies. To this end, we identify two properties (discrimination and monotonicity) that given any node pair proximity distribution, node embeddings should embrace. Moreover, we quantify the empirical error of the trained similarity score w.r.t. the sampling strategy, which leads to an important finding that the discrimination property and the monotonicity property for all node pairs can not be satisfied simultaneously in real-world applications. Guided by such analysis, a simple yet novel model (SENSEI) is proposed, which seamlessly fulfills the discrimination property and the partial monotonicity within the top-$K$ ranking list. Extensive experiments show that SENSEI outperforms the state-of-the-arts in plain network embedding.

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally demanding. To bypass this difficulty, we propose a transfer learning algorithm that leverages the ability of graph neural networks (GNNs) to represent chemical environments together with kernel mean embeddings. We extract a feature map from GNNs pre-trained on the OC20 dataset and use it to learn the potential energy surface from system-specific datasets of catalytic processes. Our method is further enhanced by incorporating into the kernel the chemical species information, resulting in improved performance and interpretability. We test our approach on a series of realistic datasets of increasing complexity, showing excellent generalization and transferability performance, and improving on methods that rely on GNNs or ridge regression alone, as well as similar fine-tuning approaches.

Deceptive agents are a challenge for the safety, trustworthiness, and cooperation of AI systems. We focus on the problem that agents might deceive in order to achieve their goals (for instance, in our experiments with language models, the goal of being evaluated as truthful). There are a number of existing definitions of deception in the literature on game theory and symbolic AI, but there is no overarching theory of deception for learning agents in games. We introduce a formal definition of deception in structural causal games, grounded in the philosophy literature, and applicable to real-world machine learning systems. Several examples and results illustrate that our formal definition aligns with the philosophical and commonsense meaning of deception. Our main technical result is to provide graphical criteria for deception. We show, experimentally, that these results can be used to mitigate deception in reinforcement learning agents and language models.

Reinforcement Learning (RL) environments can produce training data with spurious correlations between features due to the amount of training data or its limited feature coverage. This can lead to RL agents encoding these misleading correlations in their latent representation, preventing the agent from generalising if the correlation changes within the environment or when deployed in the real world. Disentangled representations can improve robustness, but existing disentanglement techniques that minimise mutual information between features require independent features, thus they cannot disentangle correlated features. We propose an auxiliary task for RL algorithms that learns a disentangled representation of high-dimensional observations with correlated features by minimising the conditional mutual information between features in the representation. We demonstrate experimentally, using continuous control tasks, that our approach improves generalisation under correlation shifts, as well as improving the training performance of RL algorithms in the presence of correlated features.

While language-guided image manipulation has made remarkable progress, the challenge of how to instruct the manipulation process faithfully reflecting human intentions persists. An accurate and comprehensive description of a manipulation task using natural language is laborious and sometimes even impossible, primarily due to the inherent uncertainty and ambiguity present in linguistic expressions. Is it feasible to accomplish image manipulation without resorting to external cross-modal language information? If this possibility exists, the inherent modality gap would be effortlessly eliminated. In this paper, we propose a novel manipulation methodology, dubbed ImageBrush, that learns visual instructions for more accurate image editing. Our key idea is to employ a pair of transformation images as visual instructions, which not only precisely captures human intention but also facilitates accessibility in real-world scenarios. Capturing visual instructions is particularly challenging because it involves extracting the underlying intentions solely from visual demonstrations and then applying this operation to a new image. To address this challenge, we formulate visual instruction learning as a diffusion-based inpainting problem, where the contextual information is fully exploited through an iterative process of generation. A visual prompting encoder is carefully devised to enhance the model's capacity in uncovering human intent behind the visual instructions. Extensive experiments show that our method generates engaging manipulation results conforming to the transformations entailed in demonstrations. Moreover, our model exhibits robust generalization capabilities on various downstream tasks such as pose transfer, image translation and video inpainting.

Language models learn a great quantity of factual information during pretraining, and recent work localizes this information to specific model weights like mid-layer MLP weights. In this paper, we find that we can change how a fact is stored in a model by editing weights that are in a different location than where existing methods suggest that the fact is stored. This is surprising because we would expect that localizing facts to specific model parameters would tell us where to manipulate knowledge in models, and this assumption has motivated past work on model editing methods. Specifically, we show that localization conclusions from representation denoising (also known as Causal Tracing) do not provide any insight into which model MLP layer would be best to edit in order to override an existing stored fact with a new one. This finding raises questions about how past work relies on Causal Tracing to select which model layers to edit. Next, we consider several variants of the editing problem, including erasing and amplifying facts. For one of our editing problems, editing performance does relate to localization results from representation denoising, but we find that which layer we edit is a far better predictor of performance. Our results suggest, counterintuitively, that better mechanistic understanding of how pretrained language models work may not always translate to insights about how to best change their behavior.

Capturing screen contents by smartphone cameras has become a common way for information sharing. However, these images and videos are often degraded by moiré patterns, which are caused by frequency aliasing between the camera filter array and digital display grids. We observe that the moiré patterns in raw domain is simpler than those in sRGB domain, and the moiré patterns in raw color channels have different properties. Therefore, we propose an image and video demoiréing network tailored for raw inputs. We introduce a color-separated feature branch, and it is fused with the traditional feature-mixed branch via channel and spatial modulations. Specifically, the channel modulation utilizes modulated color-separated features to enhance the color-mixed features. The spatial modulation utilizes the feature with large receptive field to modulate the feature with small receptive field. In addition, we build the first well-aligned raw video demoiréing (RawVDemoiré) dataset and propose an efficient temporal alignment method by inserting alternating patterns. Experiments demonstrate that our method achieves state-of-the-art performance for both image and video demoiréing. Our dataset and code will be released after the acceptance of this work.

We propose a general architecture that combines the coefficient learning scheme with a residual operator layer for learning mappings between continuous functions in the 3D Euclidean space. Our proposed model is guaranteed to achieve SE(3)-equivariance by design. From the graph spectrum view, our method can be interpreted as convolution on graphons (dense graphs with infinitely many nodes), which we term InfGCN. By leveraging both the continuous graphon structure and the discrete graph structure of the input data, our model can effectively capture the geometric information while preserving equivariance. Through extensive experiments on large-scale electron density datasets, we observed that our model significantly outperformed the current state-of-the-art architectures. Multiple ablation studies were also carried out to demonstrate the effectiveness of the proposed architecture.

*Molecular dynamics* (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with timesteps on the order of femtoseconds ($1\textrm{fs}=10^{-15}\textrm{s}$). MD is often used to compute equilibrium properties, which requires sampling from an equilibrium distribution such as the Boltzmann distribution. However, many important processes, such as binding and folding, occur over timescales of milliseconds or beyond, and cannot be efficiently sampled with conventional MD. Furthermore, new MD simulations need to be performed for each molecular system studied. We present *Timewarp*, an enhanced sampling method which uses a normalising flow as a proposal distribution in a Markov chain Monte Carlo method targeting the Boltzmann distribution. The flow is trained offline on MD trajectories and learns to make large steps in time, simulating the molecular dynamics of $10^{5} - 10^{6} \textrm{fs}$. Crucially, Timewarp is *transferable* between molecular systems: once trained, we show that it generalises to unseen small peptides (2-4 amino acids) at all-atom resolution, exploring their metastable states and providing wall-clock acceleration of sampling compared to standard MD. Our method constitutes an important step towards general, transferable algorithms for accelerating MD.

This paper presents IB-POMCP, a novel algorithm for online planning under partial observability. Our approach enhances the decision-making process by using estimations of the world belief's entropy to guide a tree search process and surpass the limitations of planning in scenarios with sparse reward configurations. By performing what we denominate as an *information-guided planning process*, the algorithm, which incorporates a novel I-UCB function, shows significant improvements in reward and reasoning time compared to state-of-the-art baselines in several benchmark scenarios, along with theoretical convergence guarantees.