OpenRaiser/Intern-Atlas huggingface dataset:
Reimagining Synthetic Tabular Data Generation through Data-Centric AI: A Comprehensive Benchmark
Venue: Conference NeurIPS 2023
Year: 2023

Synthetic data serves as an alternative in training machine learning models, particularly when real-world data is limited or inaccessible. However, ensuring that synthetic data mirrors the complex nuances of real-world data is a challenging task. This paper addresses this issue by exploring the potential of integrating data-centric AI techniques which profile the data to guide the synthetic data generation process. Moreover, we shed light on the often ignored consequences of neglecting these data profiles during synthetic data generation -- despite seemingly high statistical fidelity. Subsequently, we propose a novel framework to evaluate the integration of data profiles to guide the creation of more representative synthetic data. In an empirical study, we evaluate the performance of five state-of-the-art models for tabular data generation on eleven distinct tabular datasets. The findings offer critical insights into the successes and limitations of current synthetic data generation techniques. Finally, we provide practical recommendations for integrating data-centric insights into the synthetic data generation process, with a specific focus on classification performance, model selection, and feature selection. This study aims to reevaluate conventional approaches to synthetic data generation and promote the application of data-centric AI techniques in improving the quality and effectiveness of synthetic data.
VillanDiffusion: A Unified Backdoor Attack Framework for Diffusion Models
Venue: Conference NeurIPS 2023
Year: 2023

Diffusion Models (DMs) are state-of-the-art generative models that learn a reversible corruption process from iterative noise addition and denoising. They are the backbone of many generative AI applications, such as text-to-image conditional generation. However, recent studies have shown that basic unconditional DMs (e.g., DDPM and DDIM) are vulnerable to backdoor injection, a type of output manipulation attack triggered by a maliciously embedded pattern at model input. This paper presents a unified backdoor attack framework (VillanDiffusion) to expand the current scope of backdoor analysis for DMs. Our framework covers mainstream unconditional and conditional DMs (denoising-based and score-based) and various training-free samplers for holistic evaluations. Experiments show that our unified framework facilitates the backdoor analysis of different DM configurations and provides new insights into caption-based backdoor attacks on DMs. Our code is available on GitHub: \url{https://github.com/IBM/villandiffusion}
UNSSOR: Unsupervised Neural Speech Separation by Leveraging Over-determined Training Mixtures
Venue: Conference NeurIPS 2023
Year: 2023

In reverberant conditions with multiple concurrent speakers, each microphone acquires a mixture signal of multiple speakers at a different location. In over-determined conditions where the microphones out-number speakers, we can narrow down the solutions to speaker images and realize unsupervised speech separation by leveraging each mixture signal as a constraint (i.e., the estimated speaker images at a microphone should add up to the mixture). Equipped with this insight, we propose UNSSOR, an algorithm for $\textbf{u}$nsupervised $\textbf{n}$eural $\textbf{s}$peech $\textbf{s}$eparation by leveraging $\textbf{o}$ver-determined training mixtu$\textbf{r}$es. At each training step, we feed an input mixture to a deep neural network (DNN) to produce an intermediate estimate for each speaker, linearly filter the estimates, and optimize a loss so that, at each microphone, the filtered estimates of all the speakers can add up to the mixture to satisfy the above constraint. We show that this loss can promote unsupervised separation of speakers. The linear filters are computed in each sub-band based on the mixture and DNN estimates through the forward convolutive prediction (FCP) algorithm. To address the frequency permutation problem incurred by using sub-band FCP, a loss term based on minimizing intra-source magnitude scattering is proposed. Although UNSSOR requires over-determined training mixtures, we can train DNNs to achieve under-determined separation (e.g., unsupervised monaural speech separation). Evaluation results on two-speaker separation in reverberant conditions show the effectiveness and potential of UNSSOR.
Improving Self-supervised Molecular Representation Learning using Persistent Homology
Venue: Conference NeurIPS 2023
Year: 2023

Self-supervised learning (SSL) has great potential for molecular representation learning given the complexity of molecular graphs, the large amounts of unlabelled data available, the considerable cost of obtaining labels experimentally, and the hence often only small training datasets. The importance of the topic is reflected in the variety of paradigms and architectures that have been investigated recently. Yet the differences in performance seem often minor and are barely understood to date. In this paper, we study SSL based on persistent homology (PH), a mathematical tool for modeling topological features of data that persist across multiple scales. It has several unique features which particularly suit SSL, naturally offering: different views of the data, stability in terms of distance preservation, and the opportunity to flexibly incorporate domain knowledge. We (1) investigate an autoencoder, which shows the general representational power of PH, and (2) propose a contrastive loss that complements existing approaches. We rigorously evaluate our approach for molecular property prediction and demonstrate its particular features in improving the embedding space: after SSL, the representations are better and offer considerably more predictive power than the baselines over different probing tasks; our loss increases baseline performance, sometimes largely; and we often obtain substantial improvements over very small datasets, a common scenario in practice.
Causal Context Connects Counterfactual Fairness to Robust Prediction and Group Fairness
Venue: Conference NeurIPS 2023
Year: 2023

Counterfactual fairness requires that a person would have been classified in the same way by an AI or other algorithmic system if they had a different protected class, such as a different race or gender. This is an intuitive standard, as reflected in the U.S. legal system, but its use is limited because counterfactuals cannot be directly observed in real-world data. On the other hand, group fairness metrics (e.g., demographic parity or equalized odds) are less intuitive but more readily observed. In this paper, we use $\textit{causal context}$ to bridge the gaps between counterfactual fairness, robust prediction, and group fairness. First, we motivate counterfactual fairness by showing that there is not necessarily a fundamental trade-off between fairness and accuracy because, under plausible conditions, the counterfactually fair predictor is in fact accuracy-optimal in an unbiased target distribution. Second, we develop a correspondence between the causal graph of the data-generating process and which, if any, group fairness metrics are equivalent to counterfactual fairness. Third, we show that in three common fairness contexts$\unicode{x2013}$measurement error, selection on label, and selection on predictors$\unicode{x2013}$counterfactual fairness is equivalent to demographic parity, equalized odds, and calibration, respectively. Counterfactual fairness can sometimes be tested by measuring relatively simple group fairness metrics.
Banana: Banach Fixed-Point Network for Pointcloud Segmentation with Inter-Part Equivariance
Venue: Conference NeurIPS 2023
Year: 2023

Equivariance has gained strong interest as a desirable network property that inherently ensures robust generalization. However, when dealing with complex systems such as articulated objects or multi-object scenes, effectively capturing inter-part transformations poses a challenge, as it becomes entangled with the overall structure and local transformations. The interdependence of part assignment and per-part group action necessitates a novel equivariance formulation that allows for their co-evolution. In this paper, we present Banana, a Banach fixed-point network for equivariant segmentation with inter-part equivariance by construction. Our key insight is to iteratively solve a fixed-point problem, where point-part assignment labels and per-part SE(3)-equivariance co-evolve simultaneously. We provide theoretical derivations of both per-step equivariance and global convergence, which induces an equivariant final convergent state. Our formulation naturally provides a strict definition of inter-part equivariance that generalizes to unseen inter-part configurations. Through experiments conducted on both articulated objects and multi-object scans, we demonstrate the efficacy of our approach in achieving strong generalization under inter-part transformations, even when confronted with substantial changes in pointcloud geometry and topology.
Data Selection for Language Models via Importance Resampling
Venue: Conference NeurIPS 2023
Year: 2023

Selecting a suitable pretraining dataset is crucial for both general-domain (e.g., GPT-3) and domain-specific (e.g., Codex) language models (LMs). We formalize this problem as selecting a subset of a large raw unlabeled dataset to match a desired target distribution given unlabeled target samples. Due to the scale and dimensionality of the raw text data, existing methods use simple heuristics or require human experts to manually curate data. Instead, we extend the classic importance resampling approach used in low-dimensions for LM data selection. We propose Data Selection with Importance Resampling (DSIR), an efficient and scalable framework that estimates importance weights in a reduced feature space for tractability and selects data with importance resampling according to these weights. We instantiate the DSIR framework with hashed n-gram features for efficiency, enabling the selection of 100M documents from the full Pile dataset in 4.5 hours. To measure whether hashed n-gram features preserve the aspects of the data that are relevant to the target, we define KL reduction, a data metric that measures the proximity between the selected pretraining data and the target on some feature space. Across 8 data selection methods (including expert selection), KL reduction on hashed n-gram features highly correlates with average downstream accuracy (r=0.82). When selecting data for continued pretraining on a specific domain, DSIR performs comparably to expert curation across 8 target distributions. When pretraining general-domain models (target is Wikipedia and books), DSIR improves over random selection and heuristic filtering baselines by 2-2.5% on the GLUE benchmark. Code is available at https://github.com/p-lambda/dsir.
Video Dynamics Prior: An Internal Learning Approach for Robust Video Enhancements
Venue: Conference NeurIPS 2023
Year: 2023

In this paper, we present a novel robust framework for low-level vision tasks, including denoising, object removal, frame interpolation, and super-resolution, that does not require any external training data corpus. Our proposed approach directly learns the weights of neural modules by optimizing over the corrupted test sequence, leveraging the spatio-temporal coherence and internal statistics of videos. Furthermore, we introduce a novel spatial pyramid loss that leverages the property of spatio-temporal patch recurrence in a video across the different scales of the video. This loss enhances robustness to unstructured noise in both the spatial and temporal domains. This further results in our framework being highly robust to degradation in input frames and yields state-of-the-art results on downstream tasks such as denoising, object removal, and frame interpolation. To validate the effectiveness of our approach, we conduct qualitative and quantitative evaluations on standard video datasets such as DAVIS, UCF-101, and VIMEO90K-T.
Learning To Dive In Branch And Bound
Venue: Conference NeurIPS 2023
Year: 2023

Primal heuristics are important for solving mixed integer linear programs, because they find feasible solutions that facilitate branch and bound search. A prominent group of primal heuristics are diving heuristics. They iteratively modify and resolve linear programs to conduct a depth-first search from any node in the search tree. Existing divers rely on generic decision rules that fail to exploit structural commonality between similar problem instances that often arise in practice. Therefore, we propose L2Dive to learn specific diving heuristics with graph neural networks: We train generative models to predict variable assignments and leverage the duality of linear programs to make diving decisions based on the model's predictions. L2Dive is fully integrated into the open-source solver SCIP. We find that L2Dive outperforms standard divers to find better feasible solutions on a range of combinatorial optimization problems. For real-world applications from server load balancing and neural network verification, L2Dive improves the primal-dual integral by up to 7% (35%) on average over a tuned (default) solver baseline and reduces average solving time by 20% (29%).
Intriguing Properties of Quantization at Scale
Venue: Conference NeurIPS 2023
Year: 2023

Emergent properties have been widely adopted as a term to describe behavior not present in smaller models but observed in larger models. Recent work suggests that the trade-off incurred by quantization is also an emergent property, with sharp drops in performance in models over 6B parameters. In this work, we ask "are quantization cliffs in performance solely a factor of scale?" Against a backdrop of increased research focus on why certain emergent properties surface at scale, this work provides a useful counter-example. We posit that it is possible to optimize for a quantization friendly training recipe that suppresses large activation magnitude outliers. Here, we find that outlier dimensions are not an inherent product of scale, but rather sensitive to the optimization conditions present during pre-training. This both opens up directions for more efficient quantization, and poses the question of whether other emergent properties are inherent or can be altered and conditioned by optimization and architecture design choices. We successfully quantize models ranging in size from 410M to 52B with minimal degradation in performance.
NPCL: Neural Processes for Uncertainty-Aware Continual Learning
Venue: Conference NeurIPS 2023
Year: 2023

Continual learning (CL) aims to train deep neural networks efficiently on streaming data while limiting the forgetting caused by new tasks. However, learning transferable knowledge with less interference between tasks is difficult, and real-world deployment of CL models is limited by their inability to measure predictive uncertainties. To address these issues, we propose handling CL tasks with neural processes (NPs), a class of meta-learners that encode different tasks into probabilistic distributions over functions all while providing reliable uncertainty estimates. Specifically, we propose an NP-based CL approach (NPCL) with task-specific modules arranged in a hierarchical latent variable model. We tailor regularizers on the learned latent distributions to alleviate forgetting. The uncertainty estimation capabilities of the NPCL can also be used to handle the task head/module inference challenge in CL. Our experiments show that the NPCL outperforms previous CL approaches. We validate the effectiveness of uncertainty estimation in the NPCL for identifying novel data and evaluating instance-level model confidence. Code is available at \url{https://github.com/srvCodes/NPCL}.
From Pixels to UI Actions: Learning to Follow Instructions via Graphical User Interfaces
Venue: Conference NeurIPS 2023
Year: 2023

Much of the previous work towards digital agents for graphical user interfaces (GUIs) has relied on text-based representations (derived from HTML or other structured data sources), which are not always readily available. These input representations have been often coupled with custom, task-specific action spaces. This paper focuses on creating agents that interact with the digital world using the same conceptual interface that humans commonly use -- via pixel-based screenshots and a generic action space corresponding to keyboard and mouse actions. Building upon recent progress in pixel-based pretraining, we show, for the first time, that it is possible for such agents to outperform human crowdworkers on the MiniWob++ benchmark of GUI-based instruction following tasks.
Robust Mean Estimation Without Moments for Symmetric Distributions
Venue: Conference NeurIPS 2023
Year: 2023

We study the problem of robustly estimating the mean or location parameter without moment assumptions. We show that for a large class of symmetric distributions, the same error as in the Gaussian setting can be achieved efficiently. The distributions we study include products of arbitrary symmetric one-dimensional distributions, such as product Cauchy distributions, as well as elliptical distributions. For product distributions and elliptical distributions with known scatter (covariance) matrix, we show that given an $\varepsilon$-corrupted sample, we can with probability at least $1-δ$ estimate its location up to error $O(\varepsilon \sqrt{\log(1/\varepsilon)})$ using $\tfrac{d\log(d) + \log(1/δ)}{\varepsilon^2 \log(1/\varepsilon)}$ samples. This result matches the best-known guarantees for the Gaussian distribution and known SQ lower bounds (up to the $\log(d)$ factor). For elliptical distributions with unknown scatter (covariance) matrix, we propose a sequence of efficient algorithms that approaches this optimal error. Specifically, for every $k \in \mathbb{N}$, we design an estimator using time and samples $\tilde{O}({d^k})$ achieving error $O(\varepsilon^{1-\frac{1}{2k}})$. This matches the error and running time guarantees when assuming certifiably bounded moments of order up to $k$. For unknown covariance, such error bounds of $o(\sqrt{\varepsilon})$ are not even known for (general) sub-Gaussian distributions. Our algorithms are based on a generalization of the well-known filtering technique. We show how this machinery can be combined with Huber-loss-based techniques to work with projections of the noise that behave more nicely than the initial noise. Moreover, we show how SoS proofs can be used to obtain algorithmic guarantees even for distributions without a first moment. We believe that this approach may find other applications in future works.
Fast and Simple Spectral Clustering in Theory and Practice
Venue: Conference NeurIPS 2023
Year: 2023

Spectral clustering is a popular and effective algorithm designed to find $k$ clusters in a graph $G$. In the classical spectral clustering algorithm, the vertices of $G$ are embedded into $\mathbb{R}^k$ using $k$ eigenvectors of the graph Laplacian matrix. However, computing this embedding is computationally expensive and dominates the running time of the algorithm. In this paper, we present a simple spectral clustering algorithm based on a vertex embedding with $O(\log(k))$ vectors computed by the power method. The vertex embedding is computed in nearly-linear time with respect to the size of the graph, and the algorithm provably recovers the ground truth clusters under natural assumptions on the input graph. We evaluate the new algorithm on several synthetic and real-world datasets, finding that it is significantly faster than alternative clustering algorithms, while producing results with approximately the same clustering accuracy.
Generalised f-Mean Aggregation for Graph Neural Networks
Venue: Conference NeurIPS 2023
Year: 2023

Graph Neural Network (GNN) architectures are defined by their implementations of update and aggregation modules. While many works focus on new ways to parametrise the update modules, the aggregation modules receive comparatively little attention. Because it is difficult to parametrise aggregation functions, currently most methods select a ``standard aggregator'' such as $\mathrm{mean}$, $\mathrm{sum}$, or $\mathrm{max}$. While this selection is often made without any reasoning, it has been shown that the choice in aggregator has a significant impact on performance, and the best choice in aggregator is problem-dependent. Since aggregation is a lossy operation, it is crucial to select the most appropriate aggregator in order to minimise information loss. In this paper, we present GenAgg, a generalised aggregation operator, which parametrises a function space that includes all standard aggregators. In our experiments, we show that GenAgg is able to represent the standard aggregators with much higher accuracy than baseline methods. We also show that using GenAgg as a drop-in replacement for an existing aggregator in a GNN often leads to a significant boost in performance across various tasks.
Flow-Based Feature Fusion for Vehicle-Infrastructure Cooperative 3D Object Detection
Venue: Conference NeurIPS 2023
Year: 2023

Cooperatively utilizing both ego-vehicle and infrastructure sensor data can significantly enhance autonomous driving perception abilities. However, the uncertain temporal asynchrony and limited communication conditions can lead to fusion misalignment and constrain the exploitation of infrastructure data. To address these issues in vehicle-infrastructure cooperative 3D (VIC3D) object detection, we propose the Feature Flow Net (FFNet), a novel cooperative detection framework. FFNet is a flow-based feature fusion framework that uses a feature flow prediction module to predict future features and compensate for asynchrony. Instead of transmitting feature maps extracted from still-images, FFNet transmits feature flow, leveraging the temporal coherence of sequential infrastructure frames. Furthermore, we introduce a self-supervised training approach that enables FFNet to generate feature flow with feature prediction ability from raw infrastructure sequences. Experimental results demonstrate that our proposed method outperforms existing cooperative detection methods while only requiring about 1/100 of the transmission cost of raw data and covers all latency in one model on the DAIR-V2X dataset. The code is available at \href{https://github.com/haibao-yu/FFNet-VIC3D}{https://github.com/haibao-yu/FFNet-VIC3D}.
Subspace Identification for Multi-Source Domain Adaptation
Venue: Conference NeurIPS 2023
Year: 2023

Multi-source domain adaptation (MSDA) methods aim to transfer knowledge from multiple labeled source domains to an unlabeled target domain. Although current methods achieve target joint distribution identifiability by enforcing minimal changes across domains, they often necessitate stringent conditions, such as an adequate number of domains, monotonic transformation of latent variables, and invariant label distributions. These requirements are challenging to satisfy in real-world applications. To mitigate the need for these strict assumptions, we propose a subspace identification theory that guarantees the disentanglement of domain-invariant and domain-specific variables under less restrictive constraints regarding domain numbers and transformation properties, thereby facilitating domain adaptation by minimizing the impact of domain shifts on invariant variables. Based on this theory, we develop a Subspace Identification Guarantee (SIG) model that leverages variational inference. Furthermore, the SIG model incorporates class-aware conditional alignment to accommodate target shifts where label distributions change with the domains. Experimental results demonstrate that our SIG model outperforms existing MSDA techniques on various benchmark datasets, highlighting its effectiveness in real-world applications.