Daily Papers

The expressive power of Graph Neural Networks (GNNs) has been studied extensively through the Weisfeiler-Leman (WL) graph isomorphism test. However, standard GNNs and the WL framework are inapplicable for geometric graphs embedded in Euclidean space, such as biomolecules, materials, and other physical systems. In this work, we propose a geometric version of the WL test (GWL) for discriminating geometric graphs while respecting the underlying physical symmetries: permutations, rotation, reflection, and translation. We use GWL to characterise the expressive power of geometric GNNs that are invariant or equivariant to physical symmetries in terms of distinguishing geometric graphs. GWL unpacks how key design choices influence geometric GNN expressivity: (1) Invariant layers have limited expressivity as they cannot distinguish one-hop identical geometric graphs; (2) Equivariant layers distinguish a larger class of graphs by propagating geometric information beyond local neighbourhoods; (3) Higher order tensors and scalarisation enable maximally powerful geometric GNNs; and (4) GWL's discrimination-based perspective is equivalent to universal approximation. Synthetic experiments supplementing our results are available at https://github.com/chaitjo/geometric-gnn-dojo

In a multi-sensor fusion system composed of cameras and LiDAR, precise extrinsic calibration contributes to the system's long-term stability and accurate perception of the environment. However, methods based on extracting and registering corresponding points still face challenges in terms of automation and precision. This paper proposes a novel fully automatic extrinsic calibration method for LiDAR-camera systems that circumvents the need for corresponding point registration. In our approach, a novel algorithm to extract required LiDAR correspondence point is proposed. This method can effectively filter out irrelevant points by computing the orientation of plane point clouds and extracting points by applying distance- and density-based thresholds. We avoid the need for corresponding point registration by introducing extrinsic parameters between the LiDAR and camera into the projection of extracted points and constructing co-planar constraints. These parameters are then optimized to solve for the extrinsic. We validated our method across multiple sets of LiDAR-camera systems. In synthetic experiments, our method demonstrates superior performance compared to current calibration techniques. Real-world data experiments further confirm the precision and robustness of the proposed algorithm, with average rotation and translation calibration errors between LiDAR and camera of less than 0.05 degree and 0.015m, respectively. This method enables automatic and accurate extrinsic calibration in a single one step, emphasizing the potential of calibration algorithms beyond using corresponding point registration to enhance the automation and precision of LiDAR-camera system calibration.

The inductive bias of a graph neural network (GNN) is largely encoded in its specified graph. Latent graph inference relies on latent geometric representations to dynamically rewire or infer a GNN's graph to maximize the GNN's predictive downstream performance, but it lacks solid theoretical foundations in terms of embedding-based representation guarantees. This paper addresses this issue by introducing a trainable deep learning architecture, coined neural snowflake, that can adaptively implement fractal-like metrics on R^d. We prove that any given finite weights graph can be isometrically embedded by a standard MLP encoder. Furthermore, when the latent graph can be represented in the feature space of a sufficiently regular kernel, we show that the combined neural snowflake and MLP encoder do not succumb to the curse of dimensionality by using only a low-degree polynomial number of parameters in the number of nodes. This implementation enables a low-dimensional isometric embedding of the latent graph. We conduct synthetic experiments to demonstrate the superior metric learning capabilities of neural snowflakes when compared to more familiar spaces like Euclidean space. Additionally, we carry out latent graph inference experiments on graph benchmarks. Consistently, the neural snowflake model achieves predictive performance that either matches or surpasses that of the state-of-the-art latent graph inference models. Importantly, this performance improvement is achieved without requiring random search for optimal latent geometry. Instead, the neural snowflake model achieves this enhancement in a differentiable manner.

What sorts of structure might enable a learner to discover classes from unlabeled data? Traditional approaches rely on feature-space similarity and heroic assumptions on the data. In this paper, we introduce unsupervised learning under Latent Label Shift (LLS), where we have access to unlabeled data from multiple domains such that the label marginals p_d(y) can shift across domains but the class conditionals p(x|y) do not. This work instantiates a new principle for identifying classes: elements that shift together group together. For finite input spaces, we establish an isomorphism between LLS and topic modeling: inputs correspond to words, domains to documents, and labels to topics. Addressing continuous data, we prove that when each label's support contains a separable region, analogous to an anchor word, oracle access to p(d|x) suffices to identify p_d(y) and p_d(y|x) up to permutation. Thus motivated, we introduce a practical algorithm that leverages domain-discriminative models as follows: (i) push examples through domain discriminator p(d|x); (ii) discretize the data by clustering examples in p(d|x) space; (iii) perform non-negative matrix factorization on the discrete data; (iv) combine the recovered p(y|d) with the discriminator outputs p(d|x) to compute p_d(y|x) ; forall d. With semi-synthetic experiments, we show that our algorithm can leverage domain information to improve upon competitive unsupervised classification methods. We reveal a failure mode of standard unsupervised classification methods when feature-space similarity does not indicate true groupings, and show empirically that our method better handles this case. Our results establish a deep connection between distribution shift and topic modeling, opening promising lines for future work.

This work proposes a procedure for designing algorithms for specific adaptive data collection tasks like active learning and pure-exploration multi-armed bandits. Unlike the design of traditional adaptive algorithms that rely on concentration of measure and careful analysis to justify the correctness and sample complexity of the procedure, our adaptive algorithm is learned via adversarial training over equivalence classes of problems derived from information theoretic lower bounds. In particular, a single adaptive learning algorithm is learned that competes with the best adaptive algorithm learned for each equivalence class. Our procedure takes as input just the available queries, set of hypotheses, loss function, and total query budget. This is in contrast to existing meta-learning work that learns an adaptive algorithm relative to an explicit, user-defined subset or prior distribution over problems which can be challenging to define and be mismatched to the instance encountered at test time. This work is particularly focused on the regime when the total query budget is very small, such as a few dozen, which is much smaller than those budgets typically considered by theoretically derived algorithms. We perform synthetic experiments to justify the stability and effectiveness of the training procedure, and then evaluate the method on tasks derived from real data including a noisy 20 Questions game and a joke recommendation task.

Direct Preference Optimization (DPO) has become a standard technique for aligning language models with human preferences in a supervised manner. Despite its empirical success, the theoretical justification behind its log-ratio reward parameterization remains incomplete. In this work, we address this gap by utilizing the Differential Information Distribution (DID): a distribution over token sequences that captures the information gained during policy updates. First, we show that when preference labels encode the differential information required to transform a reference policy into a target policy, the log-ratio reward in DPO emerges as the uniquely optimal form for learning the target policy via preference optimization. This result naturally yields a closed-form expression for the optimal sampling distribution over rejected responses. Second, we find that the condition for preferences to encode differential information is fundamentally linked to an implicit assumption regarding log-margin ordered policies-an inductive bias widely used in preference optimization yet previously unrecognized. Finally, by analyzing the entropy of the DID, we characterize how learning low-entropy differential information reinforces the policy distribution, while high-entropy differential information induces a smoothing effect, which explains the log-likelihood displacement phenomenon. We validate our theoretical findings in synthetic experiments and extend them to real-world instruction-following datasets. Our results suggest that learning high-entropy differential information is crucial for general instruction-following, while learning low-entropy differential information benefits knowledge-intensive question answering. Overall, our work presents a unifying perspective on the DPO objective, the structure of preference data, and resulting policy behaviors through the lens of differential information.

Instruction tuning -- tuning large language models on instruction-output pairs -- is a promising technique for making models better adapted to the real world. Yet, the key factors driving the model's capability to understand and follow instructions not seen during training remain under-explored. Our investigation begins with a series of synthetic experiments within the theoretical framework of a Turing-complete algorithm called Markov algorithm, which allows fine-grained control over the instruction-tuning data. Generalization and robustness with respect to the training distribution emerge once a diverse enough set of tasks is provided, even though very few examples are provided for each task. We extend these initial results to a real-world application scenario of code generation and find that a more diverse instruction set, extending beyond code-related tasks, improves the performance of code generation. Our observations suggest that a more diverse semantic space for instruction-tuning sets greatly improves the model's ability to follow instructions and perform tasks.

The premise of identifiable and causal representation learning is to improve the current representation learning paradigm in terms of generalizability or robustness. Despite recent progress in questions of identifiability, more theoretical results demonstrating concrete advantages of these methods for downstream tasks are needed. In this paper, we consider the task of intervention extrapolation: predicting how interventions affect an outcome, even when those interventions are not observed at training time, and show that identifiable representations can provide an effective solution to this task even if the interventions affect the outcome non-linearly. Our setup includes an outcome Y, observed features X, which are generated as a non-linear transformation of latent features Z, and exogenous action variables A, which influence Z. The objective of intervention extrapolation is to predict how interventions on A that lie outside the training support of A affect Y. Here, extrapolation becomes possible if the effect of A on Z is linear and the residual when regressing Z on A has full support. As Z is latent, we combine the task of intervention extrapolation with identifiable representation learning, which we call Rep4Ex: we aim to map the observed features X into a subspace that allows for non-linear extrapolation in A. We show that the hidden representation is identifiable up to an affine transformation in Z-space, which is sufficient for intervention extrapolation. The identifiability is characterized by a novel constraint describing the linearity assumption of A on Z. Based on this insight, we propose a method that enforces the linear invariance constraint and can be combined with any type of autoencoder. We validate our theoretical findings through synthetic experiments and show that our approach succeeds in predicting the effects of unseen interventions.

We propose a novel method for geolocalizing Unmanned Aerial Vehicles (UAVs) in environments lacking Global Navigation Satellite Systems (GNSS). Current state-of-the-art techniques employ an offline-trained encoder to generate a vector representation (embedding) of the UAV's current view, which is then compared with pre-computed embeddings of geo-referenced images to determine the UAV's position. Here, we demonstrate that the performance of these methods can be significantly enhanced by preprocessing the images to extract their edges, which exhibit robustness to seasonal and illumination variations. Furthermore, we establish that utilizing edges enhances resilience to orientation and altitude inaccuracies. Additionally, we introduce a confidence criterion for localization. Our findings are substantiated through synthetic experiments.

Dynamic treatment regimes (DTRs) are personalized, adaptive, multi-stage treatment plans that adapt treatment decisions both to an individual's initial features and to intermediate outcomes and features at each subsequent stage, which are affected by decisions in prior stages. Examples include personalized first- and second-line treatments of chronic conditions like diabetes, cancer, and depression, which adapt to patient response to first-line treatment, disease progression, and individual characteristics. While existing literature mostly focuses on estimating the optimal DTR from offline data such as from sequentially randomized trials, we study the problem of developing the optimal DTR in an online manner, where the interaction with each individual affect both our cumulative reward and our data collection for future learning. We term this the DTR bandit problem. We propose a novel algorithm that, by carefully balancing exploration and exploitation, is guaranteed to achieve rate-optimal regret when the transition and reward models are linear. We demonstrate our algorithm and its benefits both in synthetic experiments and in a case study of adaptive treatment of major depressive disorder using real-world data.

Despite the rapid development of machine learning algorithms for domain generalization (DG), there is no clear empirical evidence that the existing DG algorithms outperform the classic empirical risk minimization (ERM) across standard benchmarks. To better understand this phenomenon, we investigate whether there are benefits of DG algorithms over ERM through the lens of label noise. Specifically, our finite-sample analysis reveals that label noise exacerbates the effect of spurious correlations for ERM, undermining generalization. Conversely, we illustrate that DG algorithms exhibit implicit label-noise robustness during finite-sample training even when spurious correlation is present. Such desirable property helps mitigate spurious correlations and improve generalization in synthetic experiments. However, additional comprehensive experiments on real-world benchmark datasets indicate that label-noise robustness does not necessarily translate to better performance compared to ERM. We conjecture that the failure mode of ERM arising from spurious correlations may be less pronounced in practice.

Competitions for shareable and limited resources have long been studied with strategic agents. In reality, agents often have to learn and maximize the rewards of the resources at the same time. To design an individualized competing policy, we model the competition between agents in a novel multi-player multi-armed bandit (MPMAB) setting where players are selfish and aim to maximize their own rewards. In addition, when several players pull the same arm, we assume that these players averagely share the arms' rewards by expectation. Under this setting, we first analyze the Nash equilibrium when arms' rewards are known. Subsequently, we propose a novel SelfishMPMAB with Averaging Allocation (SMAA) approach based on the equilibrium. We theoretically demonstrate that SMAA could achieve a good regret guarantee for each player when all players follow the algorithm. Additionally, we establish that no single selfish player can significantly increase their rewards through deviation, nor can they detrimentally affect other players' rewards without incurring substantial losses for themselves. We finally validate the effectiveness of the method in extensive synthetic experiments.

In this work, we explore the mechanism of in-context learning (ICL) on out-of-distribution (OOD) tasks that were not encountered during training. To achieve this, we conduct synthetic experiments where the objective is to learn OOD mathematical functions through ICL using a GPT-2 model. We reveal that Transformers may struggle to learn OOD task functions through ICL. Specifically, ICL performance resembles implementing a function within the pretraining hypothesis space and optimizing it with gradient descent based on the in-context examples. Additionally, we investigate ICL's well-documented ability to learn unseen abstract labels in context. We demonstrate that such ability only manifests in the scenarios without distributional shifts and, therefore, may not serve as evidence of new-task-learning ability. Furthermore, we assess ICL's performance on OOD tasks when the model is pretrained on multiple tasks. Both empirical and theoretical analyses demonstrate the existence of the low-test-error preference of ICL, where it tends to implement the pretraining function that yields low test error in the testing context. We validate this through numerical experiments. This new theoretical result, combined with our empirical findings, elucidates the mechanism of ICL in addressing OOD tasks.

The Information Bottleneck (IB) principle offers an information-theoretic framework for analyzing the training process of deep neural networks (DNNs). Its essence lies in tracking the dynamics of two mutual information (MI) values: one between the hidden layer and the class label, and the other between the hidden layer and the DNN input. According to the hypothesis put forth by Shwartz-Ziv and Tishby (2017), the training process consists of two distinct phases: fitting and compression. The latter phase is believed to account for the good generalization performance exhibited by DNNs. Due to the challenging nature of estimating MI between high-dimensional random vectors, this hypothesis has only been verified for toy NNs or specific types of NNs, such as quantized NNs and dropout NNs. In this paper, we introduce a comprehensive framework for conducting IB analysis of general NNs. Our approach leverages the stochastic NN method proposed by Goldfeld et al. (2019) and incorporates a compression step to overcome the obstacles associated with high dimensionality. In other words, we estimate the MI between the compressed representations of high-dimensional random vectors. The proposed method is supported by both theoretical and practical justifications. Notably, we demonstrate the accuracy of our estimator through synthetic experiments featuring predefined MI values. Finally, we perform IB analysis on a close-to-real-scale convolutional DNN, which reveals new features of the MI dynamics.

Dictionary learning is a branch of signal processing and machine learning that aims at finding a frame (called dictionary) in which some training data admits a sparse representation. The sparser the representation, the better the dictionary. The resulting dictionary is in general a dense matrix, and its manipulation can be computationally costly both at the learning stage and later in the usage of this dictionary, for tasks such as sparse coding. Dictionary learning is thus limited to relatively small-scale problems. In this paper, inspired by usual fast transforms, we consider a general dictionary structure that allows cheaper manipulation, and propose an algorithm to learn such dictionaries --and their fast implementation-- over training data. The approach is demonstrated experimentally with the factorization of the Hadamard matrix and with synthetic dictionary learning experiments.

Graph neural networks (GNNs) are one of the most popular research topics for deep learning. GNN methods typically have been designed on top of the graph signal processing theory. In particular, diffusion equations have been widely used for designing the core processing layer of GNNs, and therefore they are inevitably vulnerable to the notorious oversmoothing problem. Recently, a couple of papers paid attention to reaction equations in conjunctions with diffusion equations. However, they all consider limited forms of reaction equations. To this end, we present a reaction-diffusion equation-based GNN method that considers all popular types of reaction equations in addition to one special reaction equation designed by us. To our knowledge, our paper is one of the most comprehensive studies on reaction-diffusion equation-based GNNs. In our experiments with 9 datasets and 28 baselines, our method, called GREAD, outperforms them in a majority of cases. Further synthetic data experiments show that it mitigates the oversmoothing problem and works well for various homophily rates.

We present a framework for perspective-aware reasoning in vision-language models (VLMs) through mental imagery simulation. Perspective-taking, the ability to perceive an environment or situation from an alternative viewpoint, is a key benchmark for human-level visual understanding, essential for environmental interaction and collaboration with autonomous agents. Despite advancements in spatial reasoning within VLMs, recent research has shown that modern VLMs significantly lack perspective-aware reasoning capabilities and exhibit a strong bias toward egocentric interpretations. To bridge the gap between VLMs and human perception, we focus on the role of mental imagery, where humans perceive the world through abstracted representations that facilitate perspective shifts. Motivated by this, we propose a framework for perspective-aware reasoning, named Abstract Perspective Change (APC), that effectively leverages vision foundation models, such as object detection, segmentation, and orientation estimation, to construct scene abstractions and enable perspective transformations. Our experiments on synthetic and real-image benchmarks, compared with various VLMs, demonstrate significant improvements in perspective-aware reasoning with our framework, further outperforming fine-tuned spatial reasoning models and novel-view-synthesis-based approaches.

This paper addresses the challenge of train-short-test-long (TSTL) scenarios in Large Language Models (LLMs) equipped with Rotary Position Embedding (RoPE), where models pre-trained on shorter sequences face difficulty with out-of-distribution (OOD) token positions in longer sequences. We introduce Resonance RoPE, a novel approach designed to narrow the generalization gap in TSTL scenarios by refining the interpolation of RoPE features for OOD positions, significantly improving the model performance without additional online computational costs. Furthermore, we present PosGen, a new synthetic benchmark specifically designed for fine-grained behavior analysis in TSTL scenarios, aiming to isolate the constantly increasing difficulty of token generation on long contexts from the challenges of recognizing new token positions. Our experiments on synthetic tasks show that after applying Resonance RoPE, Transformers recognize OOD position better and more robustly. Our extensive LLM experiments also show superior performance after applying Resonance RoPE to the current state-of-the-art RoPE scaling method, YaRN, on both upstream language modeling tasks and a variety of downstream long-text applications.

Self-supervised learning (SSL) has emerged as a powerful paradigm for learning representations without labeled data, often by enforcing invariance to input transformations such as rotations or blurring. Recent studies have highlighted two pivotal properties for effective representations: (i) avoiding dimensional collapse-where the learned features occupy only a low-dimensional subspace, and (ii) enhancing uniformity of the induced distribution. In this work, we introduce T-REGS, a simple regularization framework for SSL based on the length of the Minimum Spanning Tree (MST) over the learned representation. We provide theoretical analysis demonstrating that T-REGS simultaneously mitigates dimensional collapse and promotes distribution uniformity on arbitrary compact Riemannian manifolds. Several experiments on synthetic data and on classical SSL benchmarks validate the effectiveness of our approach at enhancing representation quality.

Inferring causal structures from experimentation is a central task in many domains. For example, in biology, recent advances allow us to obtain single-cell expression data under multiple interventions such as drugs or gene knockouts. However, the targets of the interventions are often uncertain or unknown and the number of observations limited. As a result, standard causal discovery methods can no longer be reliably used. To fill this gap, we propose a Bayesian framework (BaCaDI) for discovering and reasoning about the causal structure that underlies data generated under various unknown experimental or interventional conditions. BaCaDI is fully differentiable, which allows us to infer the complex joint posterior over the intervention targets and the causal structure via efficient gradient-based variational inference. In experiments on synthetic causal discovery tasks and simulated gene-expression data, BaCaDI outperforms related methods in identifying causal structures and intervention targets.

Large Language Models (LLMs) often memorize sensitive, private, or copyrighted data during pre-training. LLM unlearning aims to eliminate the influence of undesirable data from the pre-trained model while preserving the model's utilities on other tasks. Several practical methods have recently been proposed for LLM unlearning, mostly based on gradient ascent (GA) on the loss of undesirable data. However, on certain unlearning tasks, these methods either fail to effectively unlearn the target data or suffer from catastrophic collapse -- a drastic degradation of the model's utilities. In this paper, we propose Negative Preference Optimization (NPO), a simple alignment-inspired method that could efficiently and effectively unlearn a target dataset. We theoretically show that the progression toward catastrophic collapse by minimizing the NPO loss is exponentially slower than GA. Through experiments on synthetic data and the benchmark TOFU dataset, we demonstrate that NPO-based methods achieve a better balance between unlearning the undesirable data and maintaining the model's utilities. We also observe that NPO-based methods generate more sensible outputs than GA-based methods, whose outputs are often gibberish. Remarkably, on TOFU, NPO-based methods are the first to achieve reasonable unlearning results in forgetting 50% (or more) of the training data, whereas existing methods already struggle with forgetting 10% of training data.

Lightweight creation of 3D digital avatars is a highly desirable but challenging task. With only sparse videos of a person under unknown illumination, we propose a method to create relightable and animatable neural avatars, which can be used to synthesize photorealistic images of humans under novel viewpoints, body poses, and lighting. The key challenge here is to disentangle the geometry, material of the clothed body, and lighting, which becomes more difficult due to the complex geometry and shadow changes caused by body motions. To solve this ill-posed problem, we propose novel techniques to better model the geometry and shadow changes. For geometry change modeling, we propose an invertible deformation field, which helps to solve the inverse skinning problem and leads to better geometry quality. To model the spatial and temporal varying shading cues, we propose a pose-aware part-wise light visibility network to estimate light occlusion. Extensive experiments on synthetic and real datasets show that our approach reconstructs high-quality geometry and generates realistic shadows under different body poses. Code and data are available at https://wenbin-lin.github.io/RelightableAvatar-page/.

Functional data play a pivotal role across science and engineering, yet their infinite-dimensional nature makes representation learning challenging. Conventional statistical models depend on pre-chosen basis expansions or kernels, limiting the flexibility of data-driven discovery, while many deep-learning pipelines treat functions as fixed-grid vectors, ignoring inherent continuity. In this paper, we introduce Functional Attention with a Mixture-of-Experts (FAME), an end-to-end, fully data-driven framework for function-on-function regression. FAME forms continuous attention by coupling a bidirectional neural controlled differential equation with MoE-driven vector fields to capture intra-functional continuity, and further fuses change to inter-functional dependencies via multi-head cross attention. Extensive experiments on synthetic and real-world functional-regression benchmarks show that FAME achieves state-of-the-art accuracy, strong robustness to arbitrarily sampled discrete observations of functions.

Diffusion models have shown superior performance in real-world video super-resolution (VSR). However, the slow processing speeds and heavy resource consumption of diffusion models hinder their practical application and deployment. Quantization offers a potential solution for compressing the VSR model. Nevertheless, quantizing VSR models is challenging due to their temporal characteristics and high fidelity requirements. To address these issues, we propose QuantVSR, a low-bit quantization model for real-world VSR. We propose a spatio-temporal complexity aware (STCA) mechanism, where we first utilize the calibration dataset to measure both spatial and temporal complexities for each layer. Based on these statistics, we allocate layer-specific ranks to the low-rank full-precision (FP) auxiliary branch. Subsequently, we jointly refine the FP and low-bit branches to achieve simultaneous optimization. In addition, we propose a learnable bias alignment (LBA) module to reduce the biased quantization errors. Extensive experiments on synthetic and real-world datasets demonstrate that our method obtains comparable performance with the FP model and significantly outperforms recent leading low-bit quantization methods. Code is available at: https://github.com/bowenchai/QuantVSR.

Recommendation systems (RS) aim to provide personalized content, but they face a challenge in unbiased learning due to selection bias, where users only interact with items they prefer. This bias leads to a distorted representation of user preferences, which hinders the accuracy and fairness of recommendations. To address the issue, various methods such as error imputation based, inverse propensity scoring, and doubly robust techniques have been developed. Despite the progress, from the structural causal model perspective, previous debiasing methods in RS assume the independence of the exogenous variables. In this paper, we release this assumption and propose a learning algorithm based on likelihood maximization to learn a prediction model. We first discuss the correlation and difference between unmeasured confounding and our scenario, then we propose a unified method that effectively handles latent exogenous variables. Specifically, our method models the data generation process with latent exogenous variables under mild normality assumptions. We then develop a Monte Carlo algorithm to numerically estimate the likelihood function. Extensive experiments on synthetic datasets and three real-world datasets demonstrate the effectiveness of our proposed method. The code is at https://github.com/WallaceSUI/kdd25-background-variable.

Quantifying the causal influence of input features within neural networks has become a topic of increasing interest. Existing approaches typically assess direct, indirect, and total causal effects. This work treats NNs as structural causal models (SCMs) and extends our focus to include intrinsic causal contributions (ICC). We propose an identifiable generative post-hoc framework for quantifying ICC. We also draw a relationship between ICC and Sobol' indices. Our experiments on synthetic and real-world datasets demonstrate that ICC generates more intuitive and reliable explanations compared to existing global explanation techniques.

We introduce Deblur-Avatar, a novel framework for modeling high-fidelity, animatable 3D human avatars from motion-blurred monocular video inputs. Motion blur is prevalent in real-world dynamic video capture, especially due to human movements in 3D human avatar modeling. Existing methods either (1) assume sharp image inputs, failing to address the detail loss introduced by motion blur, or (2) mainly consider blur by camera movements, neglecting the human motion blur which is more common in animatable avatars. Our proposed approach integrates a human movement-based motion blur model into 3D Gaussian Splatting (3DGS). By explicitly modeling human motion trajectories during exposure time, we jointly optimize the trajectories and 3D Gaussians to reconstruct sharp, high-quality human avatars. We employ a pose-dependent fusion mechanism to distinguish moving body regions, optimizing both blurred and sharp areas effectively. Extensive experiments on synthetic and real-world datasets demonstrate that Deblur-Avatar significantly outperforms existing methods in rendering quality and quantitative metrics, producing sharp avatar reconstructions and enabling real-time rendering under challenging motion blur conditions.

In this paper, we first propose a novel method for transferring material transformations across different scenes. Building on disentangled Neural Radiance Field (NeRF) representations, our approach learns to map Bidirectional Reflectance Distribution Functions (BRDF) from pairs of scenes observed in varying conditions, such as dry and wet. The learned transformations can then be applied to unseen scenes with similar materials, therefore effectively rendering the transformation learned with an arbitrary level of intensity. Extensive experiments on synthetic scenes and real-world objects validate the effectiveness of our approach, showing that it can learn various transformations such as wetness, painting, coating, etc. Our results highlight not only the versatility of our method but also its potential for practical applications in computer graphics. We publish our method implementation, along with our synthetic/real datasets on https://github.com/astra-vision/BRDFTransform

The Adam optimizer is widely used for transformer optimization in practice, which makes understanding the underlying optimization mechanisms an important problem. However, due to the Adam's complexity, theoretical analysis of how it optimizes transformers remains a challenging task. Fortunately, Sign Gradient Descent (SignGD) serves as an effective surrogate for Adam. Despite its simplicity, theoretical understanding of how SignGD optimizes transformers still lags behind. In this work, we study how SignGD optimizes a two-layer transformer -- consisting of a softmax attention layer with trainable query-key parameterization followed by a linear layer -- on a linearly separable noisy dataset. We identify four stages in the training dynamics, each exhibiting intriguing behaviors. Based on the training dynamics, we prove the fast convergence but poor generalization of the learned transformer on the noisy dataset. We also show that Adam behaves similarly to SignGD in terms of both optimization and generalization in this setting. Additionally, we find that the poor generalization of SignGD is not solely due to data noise, suggesting that both SignGD and Adam requires high-quality data for real-world tasks. Finally, experiments on synthetic and real-world datasets empirically support our theoretical results.

Spatiotemporal predictive learning methods generally fall into two categories: recurrent-based approaches, which face challenges in parallelization and performance, and recurrent-free methods, which employ convolutional neural networks (CNNs) as encoder-decoder architectures. These methods benefit from strong inductive biases but often at the expense of scalability and generalization. This paper proposes PredFormer, a pure transformer-based framework for spatiotemporal predictive learning. Motivated by the Vision Transformers (ViT) design, PredFormer leverages carefully designed Gated Transformer blocks, following a comprehensive analysis of 3D attention mechanisms, including full-, factorized-, and interleaved-spatial-temporal attention. With its recurrent-free, transformer-based design, PredFormer is both simple and efficient, significantly outperforming previous methods by large margins. Extensive experiments on synthetic and real-world datasets demonstrate that PredFormer achieves state-of-the-art performance. On Moving MNIST, PredFormer achieves a 51.3% reduction in MSE relative to SimVP. For TaxiBJ, the model decreases MSE by 33.1% and boosts FPS from 533 to 2364. Additionally, on WeatherBench, it reduces MSE by 11.1% while enhancing FPS from 196 to 404. These performance gains in both accuracy and efficiency demonstrate PredFormer's potential for real-world applications. The source code will be released at https://github.com/yyyujintang/PredFormer .

Established sampling protocols for 3D point cloud learning, such as Farthest Point Sampling (FPS) and Fixed Sample Size (FSS), have long been relied upon. However, real-world data often suffer from corruptions, such as sensor noise, which violates the benign data assumption in current protocols. As a result, these protocols are highly vulnerable to noise, posing significant safety risks in critical applications like autonomous driving. To address these issues, we propose an enhanced point cloud sampling protocol, PointSP, designed to improve robustness against point cloud corruptions. PointSP incorporates key point reweighting to mitigate outlier sensitivity and ensure the selection of representative points. It also introduces a local-global balanced downsampling strategy, which allows for scalable and adaptive sampling while maintaining geometric consistency. Additionally, a lightweight tangent plane interpolation method is used to preserve local geometry while enhancing the density of the point cloud. Unlike learning-based approaches that require additional model training, PointSP is architecture-agnostic, requiring no extra learning or modification to the network. This enables seamless integration into existing pipelines. Extensive experiments on synthetic and real-world corrupted datasets show that PointSP significantly improves the robustness and accuracy of point cloud classification, outperforming state-of-the-art methods across multiple benchmarks.

This paper addresses the problem of inverse rendering from photometric images. Existing approaches for this problem suffer from the effects of self-shadows, inter-reflections, and lack of constraints on the surface reflectance, leading to inaccurate decomposition of reflectance and illumination due to the ill-posed nature of inverse rendering. In this work, we propose a new method for neural inverse rendering. Our method jointly optimizes the light source position to account for the self-shadows in images, and computes indirect illumination using a differentiable rendering layer and an importance sampling strategy. To enhance surface reflectance decomposition, we introduce a new regularization by distilling DINO features to foster accurate and consistent material decomposition. Extensive experiments on synthetic and real datasets demonstrate that our method outperforms the state-of-the-art methods in reflectance decomposition.

Evaluating anomaly detection algorithms in time series data is critical as inaccuracies can lead to flawed decision-making in various domains where real-time analytics and data-driven strategies are essential. Traditional performance metrics assume iid data and fail to capture the complex temporal dynamics and specific characteristics of time series anomalies, such as early and delayed detections. We introduce Proximity-Aware Time series anomaly Evaluation (PATE), a novel evaluation metric that incorporates the temporal relationship between prediction and anomaly intervals. PATE uses proximity-based weighting considering buffer zones around anomaly intervals, enabling a more detailed and informed assessment of a detection. Using these weights, PATE computes a weighted version of the area under the Precision and Recall curve. Our experiments with synthetic and real-world datasets show the superiority of PATE in providing more sensible and accurate evaluations than other evaluation metrics. We also tested several state-of-the-art anomaly detectors across various benchmark datasets using the PATE evaluation scheme. The results show that a common metric like Point-Adjusted F1 Score fails to characterize the detection performances well, and that PATE is able to provide a more fair model comparison. By introducing PATE, we redefine the understanding of model efficacy that steers future studies toward developing more effective and accurate detection models.

Developing blind video deflickering (BVD) algorithms to enhance video temporal consistency, is gaining importance amid the flourish of image processing and video generation. However, the intricate nature of video data complicates the training of deep learning methods, leading to high resource consumption and instability, notably under severe lighting flicker. This underscores the critical need for a compact representation beyond pixel values to advance BVD research and applications. Inspired by the classic scale-time equalization (STE), our work introduces the histogram-assisted solution, called BlazeBVD, for high-fidelity and rapid BVD. Compared with STE, which directly corrects pixel values by temporally smoothing color histograms, BlazeBVD leverages smoothed illumination histograms within STE filtering to ease the challenge of learning temporal data using neural networks. In technique, BlazeBVD begins by condensing pixel values into illumination histograms that precisely capture flickering and local exposure variations. These histograms are then smoothed to produce singular frames set, filtered illumination maps, and exposure maps. Resorting to these deflickering priors, BlazeBVD utilizes a 2D network to restore faithful and consistent texture impacted by lighting changes or localized exposure issues. BlazeBVD also incorporates a lightweight 3D network to amend slight temporal inconsistencies, avoiding the resource consumption issue. Comprehensive experiments on synthetic, real-world and generated videos, showcase the superior qualitative and quantitative results of BlazeBVD, achieving inference speeds up to 10x faster than state-of-the-arts.

Temporal Difference (TD) algorithms are widely used in Deep Reinforcement Learning (RL). Their performance is heavily influenced by the size of the neural network. While in supervised learning, the regime of over-parameterization and its benefits are well understood, the situation in RL is much less clear. In this paper, we present a theoretical analysis of the influence of network size and l_2-regularization on performance. We identify the ratio between the number of parameters and the number of visited states as a crucial factor and define over-parameterization as the regime when it is larger than one. Furthermore, we observe a double descent phenomenon, i.e., a sudden drop in performance around the parameter/state ratio of one. Leveraging random features and the lazy training regime, we study the regularized Least-Square Temporal Difference (LSTD) algorithm in an asymptotic regime, as both the number of parameters and states go to infinity, maintaining a constant ratio. We derive deterministic limits of both the empirical and the true Mean-Squared Bellman Error (MSBE) that feature correction terms responsible for the double descent. Correction terms vanish when the l_2-regularization is increased or the number of unvisited states goes to zero. Numerical experiments with synthetic and small real-world environments closely match the theoretical predictions.

An essential and challenging problem in causal inference is causal effect estimation from observational data. The problem becomes more difficult with the presence of unobserved confounding variables. The front-door adjustment is a practical approach for dealing with unobserved confounding variables. However, the restriction for the standard front-door adjustment is difficult to satisfy in practice. In this paper, we relax some of the restrictions by proposing the concept of conditional front-door (CFD) adjustment and develop the theorem that guarantees the causal effect identifiability of CFD adjustment. Furthermore, as it is often impossible for a CFD variable to be given in practice, it is desirable to learn it from data. By leveraging the ability of deep generative models, we propose CFDiVAE to learn the representation of the CFD adjustment variable directly from data with the identifiable Variational AutoEncoder and formally prove the model identifiability. Extensive experiments on synthetic datasets validate the effectiveness of CFDiVAE and its superiority over existing methods. The experiments also show that the performance of CFDiVAE is less sensitive to the causal strength of unobserved confounding variables. We further apply CFDiVAE to a real-world dataset to demonstrate its potential application.

This paper studies the challenging problem of estimating causal effects from observational data, in the presence of unobserved confounders. The two-stage least square (TSLS) method and its variants with a standard instrumental variable (IV) are commonly used to eliminate confounding bias, including the bias caused by unobserved confounders, but they rely on the linearity assumption. Besides, the strict condition of unconfounded instruments posed on a standard IV is too strong to be practical. To address these challenging and practical problems of the standard IV method (linearity assumption and the strict condition), in this paper, we use a conditional IV (CIV) to relax the unconfounded instrument condition of standard IV and propose a non-linear CIV regression with Confounding Balancing Representation Learning, CBRL.CIV, for jointly eliminating the confounding bias from unobserved confounders and balancing the observed confounders, without the linearity assumption. We theoretically demonstrate the soundness of CBRL.CIV. Extensive experiments on synthetic and two real-world datasets show the competitive performance of CBRL.CIV against state-of-the-art IV-based estimators and superiority in dealing with the non-linear situation.

Causal inference plays a vital role in diverse domains like epidemiology, healthcare, and economics. De-confounding and counterfactual prediction in observational data has emerged as a prominent concern in causal inference research. While existing models tackle observed confounders, the presence of unobserved confounders remains a significant challenge, distorting causal inference and impacting counterfactual outcome accuracy. To address this, we propose a novel variational learning model of unobserved confounders for counterfactual inference (VLUCI), which generates the posterior distribution of unobserved confounders. VLUCI relaxes the unconfoundedness assumption often overlooked by most causal inference methods. By disentangling observed and unobserved confounders, VLUCI constructs a doubly variational inference model to approximate the distribution of unobserved confounders, which are used for inferring more accurate counterfactual outcomes. Extensive experiments on synthetic and semi-synthetic datasets demonstrate VLUCI's superior performance in inferring unobserved confounders. It is compatible with state-of-the-art counterfactual inference models, significantly improving inference accuracy at both group and individual levels. Additionally, VLUCI provides confidence intervals for counterfactual outcomes, aiding decision-making in risk-sensitive domains. We further clarify the considerations when applying VLUCI to cases where unobserved confounders don't strictly conform to our model assumptions using the public IHDP dataset as an example, highlighting the practical advantages of VLUCI.

Diffusion models based on permutation-equivariant networks can learn permutation-invariant distributions for graph data. However, in comparison to their non-invariant counterparts, we have found that these invariant models encounter greater learning challenges since 1) their effective target distributions exhibit more modes; 2) their optimal one-step denoising scores are the score functions of Gaussian mixtures with more components. Motivated by this analysis, we propose a non-invariant diffusion model, called SwinGNN, which employs an efficient edge-to-edge 2-WL message passing network and utilizes shifted window based self-attention inspired by SwinTransformers. Further, through systematic ablations, we identify several critical training and sampling techniques that significantly improve the sample quality of graph generation. At last, we introduce a simple post-processing trick, i.e., randomly permuting the generated graphs, which provably converts any graph generative model to a permutation-invariant one. Extensive experiments on synthetic and real-world protein and molecule datasets show that our SwinGNN achieves state-of-the-art performances. Our code is released at https://github.com/qiyan98/SwinGNN.

Diffusion models (DMs) have recently been introduced in image deblurring and exhibited promising performance, particularly in terms of details reconstruction. However, the diffusion model requires a large number of inference iterations to recover the clean image from pure Gaussian noise, which consumes massive computational resources. Moreover, the distribution synthesized by the diffusion model is often misaligned with the target results, leading to restrictions in distortion-based metrics. To address the above issues, we propose the Hierarchical Integration Diffusion Model (HI-Diff), for realistic image deblurring. Specifically, we perform the DM in a highly compacted latent space to generate the prior feature for the deblurring process. The deblurring process is implemented by a regression-based method to obtain better distortion accuracy. Meanwhile, the highly compact latent space ensures the efficiency of the DM. Furthermore, we design the hierarchical integration module to fuse the prior into the regression-based model from multiple scales, enabling better generalization in complex blurry scenarios. Comprehensive experiments on synthetic and real-world blur datasets demonstrate that our HI-Diff outperforms state-of-the-art methods. Code and trained models are available at https://github.com/zhengchen1999/HI-Diff.

Neural implicit methods have achieved high-quality 3D object surfaces under slight specular highlights. However, high specular reflections (HSR) often appear in front of target objects when we capture them through glasses. The complex ambiguity in these scenes violates the multi-view consistency, then makes it challenging for recent methods to reconstruct target objects correctly. To remedy this issue, we present a novel surface reconstruction framework, NeuS-HSR, based on implicit neural rendering. In NeuS-HSR, the object surface is parameterized as an implicit signed distance function (SDF). To reduce the interference of HSR, we propose decomposing the rendered image into two appearances: the target object and the auxiliary plane. We design a novel auxiliary plane module by combining physical assumptions and neural networks to generate the auxiliary plane appearance. Extensive experiments on synthetic and real-world datasets demonstrate that NeuS-HSR outperforms state-of-the-art approaches for accurate and robust target surface reconstruction against HSR. Code is available at https://github.com/JiaxiongQ/NeuS-HSR.

Time series forecasting has been a widely explored task of great importance in many applications. However, it is common that real-world time series data are recorded in a short time period, which results in a big gap between the deep model and the limited and noisy time series. In this work, we propose to address the time series forecasting problem with generative modeling and propose a bidirectional variational auto-encoder (BVAE) equipped with diffusion, denoise, and disentanglement, namely D3VAE. Specifically, a coupled diffusion probabilistic model is proposed to augment the time series data without increasing the aleatoric uncertainty and implement a more tractable inference process with BVAE. To ensure the generated series move toward the true target, we further propose to adapt and integrate the multiscale denoising score matching into the diffusion process for time series forecasting. In addition, to enhance the interpretability and stability of the prediction, we treat the latent variable in a multivariate manner and disentangle them on top of minimizing total correlation. Extensive experiments on synthetic and real-world data show that D3VAE outperforms competitive algorithms with remarkable margins. Our implementation is available at https://github.com/PaddlePaddle/PaddleSpatial/tree/main/research/D3VAE.

We present a physics-based inverse rendering method that learns the illumination, geometry, and materials of a scene from posed multi-view RGB images. To model the illumination of a scene, existing inverse rendering works either completely ignore the indirect illumination or model it by coarse approximations, leading to sub-optimal illumination, geometry, and material prediction of the scene. In this work, we propose a physics-based illumination model that first locates surface points through an efficient refined sphere tracing algorithm, then explicitly traces the incoming indirect lights at each surface point based on reflection. Then, we estimate each identified indirect light through an efficient neural network. Moreover, we utilize the Leibniz's integral rule to resolve non-differentiability in the proposed illumination model caused by boundary lights inspired by differentiable irradiance in computer graphics. As a result, the proposed differentiable illumination model can be learned end-to-end together with geometry and materials estimation. As a side product, our physics-based inverse rendering model also facilitates flexible and realistic material editing as well as relighting. Extensive experiments on synthetic and real-world datasets demonstrate that the proposed method performs favorably against existing inverse rendering methods on novel view synthesis and inverse rendering.

Under low-light environment, handheld photography suffers from severe camera shake under long exposure settings. Although existing deblurring algorithms have shown promising performance on well-exposed blurry images, they still cannot cope with low-light snapshots. Sophisticated noise and saturation regions are two dominating challenges in practical low-light deblurring. In this work, we propose a novel non-blind deblurring method dubbed image and feature space Wiener deconvolution network (INFWIDE) to tackle these problems systematically. In terms of algorithm design, INFWIDE proposes a two-branch architecture, which explicitly removes noise and hallucinates saturated regions in the image space and suppresses ringing artifacts in the feature space, and integrates the two complementary outputs with a subtle multi-scale fusion network for high quality night photograph deblurring. For effective network training, we design a set of loss functions integrating a forward imaging model and backward reconstruction to form a close-loop regularization to secure good convergence of the deep neural network. Further, to optimize INFWIDE's applicability in real low-light conditions, a physical-process-based low-light noise model is employed to synthesize realistic noisy night photographs for model training. Taking advantage of the traditional Wiener deconvolution algorithm's physically driven characteristics and arisen deep neural network's representation ability, INFWIDE can recover fine details while suppressing the unpleasant artifacts during deblurring. Extensive experiments on synthetic data and real data demonstrate the superior performance of the proposed approach.

Diffusion (score-based) generative models have been widely used for modeling various types of complex data, including images, audios, and point clouds. Recently, the deep connection between forward-backward stochastic differential equations (SDEs) and diffusion-based models has been revealed, and several new variants of SDEs are proposed (e.g., sub-VP, critically-damped Langevin) along this line. Despite the empirical success of the hand-crafted fixed forward SDEs, a great quantity of proper forward SDEs remain unexplored. In this work, we propose a general framework for parameterizing the diffusion model, especially the spatial part of the forward SDE. An abstract formalism is introduced with theoretical guarantees, and its connection with previous diffusion models is leveraged. We demonstrate the theoretical advantage of our method from an optimization perspective. Numerical experiments on synthetic datasets, MINIST and CIFAR10 are also presented to validate the effectiveness of our framework.

The reflective nature of the human eye is an underappreciated source of information about what the world around us looks like. By imaging the eyes of a moving person, we can collect multiple views of a scene outside the camera's direct line of sight through the reflections in the eyes. In this paper, we reconstruct a 3D scene beyond the camera's line of sight using portrait images containing eye reflections. This task is challenging due to 1) the difficulty of accurately estimating eye poses and 2) the entangled appearance of the eye iris and the scene reflections. Our method jointly refines the cornea poses, the radiance field depicting the scene, and the observer's eye iris texture. We further propose a simple regularization prior on the iris texture pattern to improve reconstruction quality. Through various experiments on synthetic and real-world captures featuring people with varied eye colors, we demonstrate the feasibility of our approach to recover 3D scenes using eye reflections.

We study inferring a tree-structured representation from a single image for object shading. Prior work typically uses the parametric or measured representation to model shading, which is neither interpretable nor easily editable. We propose using the shade tree representation, which combines basic shading nodes and compositing methods to factorize object surface shading. The shade tree representation enables novice users who are unfamiliar with the physical shading process to edit object shading in an efficient and intuitive manner. A main challenge in inferring the shade tree is that the inference problem involves both the discrete tree structure and the continuous parameters of the tree nodes. We propose a hybrid approach to address this issue. We introduce an auto-regressive inference model to generate a rough estimation of the tree structure and node parameters, and then we fine-tune the inferred shade tree through an optimization algorithm. We show experiments on synthetic images, captured reflectance, real images, and non-realistic vector drawings, allowing downstream applications such as material editing, vectorized shading, and relighting. Project website: https://chen-geng.com/inv-shade-trees

Distribution matching is central to many vision and graphics tasks, where the widely used Wasserstein distance is too costly to compute for high dimensional distributions. The Sliced Wasserstein Distance (SWD) offers a scalable alternative, yet its Monte Carlo estimator suffers from high variance, resulting in noisy gradients and slow convergence. We introduce Reservoir SWD (ReSWD), which integrates Weighted Reservoir Sampling into SWD to adaptively retain informative projection directions in optimization steps, resulting in stable gradients while remaining unbiased. Experiments on synthetic benchmarks and real-world tasks such as color correction and diffusion guidance show that ReSWD consistently outperforms standard SWD and other variance reduction baselines. Project page: https://reservoirswd.github.io/

Understanding the decision-making process of Graph Neural Networks (GNNs) is crucial to their interpretability. Most existing methods for explaining GNNs typically rely on training auxiliary models, resulting in the explanations remain black-boxed. This paper introduces Graph Output Attribution (GOAt), a novel method to attribute graph outputs to input graph features, creating GNN explanations that are faithful, discriminative, as well as stable across similar samples. By expanding the GNN as a sum of scalar products involving node features, edge features and activation patterns, we propose an efficient analytical method to compute contribution of each node or edge feature to each scalar product and aggregate the contributions from all scalar products in the expansion form to derive the importance of each node and edge. Through extensive experiments on synthetic and real-world data, we show that our method not only outperforms various state-ofthe-art GNN explainers in terms of the commonly used fidelity metric, but also exhibits stronger discriminability, and stability by a remarkable margin.

3D scene reconstruction from 2D images has been a long-standing task. Instead of estimating per-frame depth maps and fusing them in 3D, recent research leverages the neural implicit surface as a unified representation for 3D reconstruction. Equipped with data-driven pre-trained geometric cues, these methods have demonstrated promising performance. However, inaccurate prior estimation, which is usually inevitable, can lead to suboptimal reconstruction quality, particularly in some geometrically complex regions. In this paper, we propose a two-stage training process, decouple view-dependent and view-independent colors, and leverage two novel consistency constraints to enhance detail reconstruction performance without requiring extra priors. Additionally, we introduce an essential mask scheme to adaptively influence the selection of supervision constraints, thereby improving performance in a self-supervised paradigm. Experiments on synthetic and real-world datasets show the capability of reducing the interference from prior estimation errors and achieving high-quality scene reconstruction with rich geometric details.

We tackle the problem of estimating a Manhattan frame, i.e. three orthogonal vanishing points, and the unknown focal length of the camera, leveraging a prior vertical direction. The direction can come from an Inertial Measurement Unit that is a standard component of recent consumer devices, e.g., smartphones. We provide an exhaustive analysis of minimal line configurations and derive two new 2-line solvers, one of which does not suffer from singularities affecting existing solvers. Additionally, we design a new non-minimal method, running on an arbitrary number of lines, to boost the performance in local optimization. Combining all solvers in a hybrid robust estimator, our method achieves increased accuracy even with a rough prior. Experiments on synthetic and real-world datasets demonstrate the superior accuracy of our method compared to the state of the art, while having comparable runtimes. We further demonstrate the applicability of our solvers for relative rotation estimation. The code is available at https://github.com/cvg/VP-Estimation-with-Prior-Gravity.

Statistical shape modeling (SSM) enables population-based quantitative analysis of anatomical shapes, informing clinical diagnosis. Deep learning approaches predict correspondence-based SSM directly from unsegmented 3D images but require calibrated uncertainty quantification, motivating Bayesian formulations. Variational information bottleneck DeepSSM (VIB-DeepSSM) is an effective, principled framework for predicting probabilistic shapes of anatomy from images with aleatoric uncertainty quantification. However, VIB is only half-Bayesian and lacks epistemic uncertainty inference. We derive a fully Bayesian VIB formulation and demonstrate the efficacy of two scalable implementation approaches: concrete dropout and batch ensemble. Additionally, we introduce a novel combination of the two that further enhances uncertainty calibration via multimodal marginalization. Experiments on synthetic shapes and left atrium data demonstrate that the fully Bayesian VIB network predicts SSM from images with improved uncertainty reasoning without sacrificing accuracy.

Named Entity Recognition (NER) models capable of Continual Learning (CL) are realistically valuable in areas where entity types continuously increase (e.g., personal assistants). Meanwhile the learning paradigm of NER advances to new patterns such as the span-based methods. However, its potential to CL has not been fully explored. In this paper, we propose SpanKL, a simple yet effective Span-based model with Knowledge distillation (KD) to preserve memories and multi-Label prediction to prevent conflicts in CL-NER. Unlike prior sequence labeling approaches, the inherently independent modeling in span and entity level with the designed coherent optimization on SpanKL promotes its learning at each incremental step and mitigates the forgetting. Experiments on synthetic CL datasets derived from OntoNotes and Few-NERD show that SpanKL significantly outperforms previous SoTA in many aspects, and obtains the smallest gap from CL to the upper bound revealing its high practiced value. The code is available at https://github.com/Qznan/SpanKL.

A directed acyclic graph (DAG) provides valuable prior knowledge that is often discarded in regression tasks in machine learning. We show that the independences arising from the presence of collider structures in DAGs provide meaningful inductive biases, which constrain the regression hypothesis space and improve predictive performance. We introduce collider regression, a framework to incorporate probabilistic causal knowledge from a collider in a regression problem. When the hypothesis space is a reproducing kernel Hilbert space, we prove a strictly positive generalisation benefit under mild assumptions and provide closed-form estimators of the empirical risk minimiser. Experiments on synthetic and climate model data demonstrate performance gains of the proposed methodology.

Neural Radiance Fields (NeRF) have achieved photorealistic novel views synthesis; however, the requirement of accurate camera poses limits its application. Despite analysis-by-synthesis extensions for jointly learning neural 3D representations and registering camera frames exist, they are susceptible to suboptimal solutions if poorly initialized. We propose L2G-NeRF, a Local-to-Global registration method for bundle-adjusting Neural Radiance Fields: first, a pixel-wise flexible alignment, followed by a frame-wise constrained parametric alignment. Pixel-wise local alignment is learned in an unsupervised way via a deep network which optimizes photometric reconstruction errors. Frame-wise global alignment is performed using differentiable parameter estimation solvers on the pixel-wise correspondences to find a global transformation. Experiments on synthetic and real-world data show that our method outperforms the current state-of-the-art in terms of high-fidelity reconstruction and resolving large camera pose misalignment. Our module is an easy-to-use plugin that can be applied to NeRF variants and other neural field applications. The Code and supplementary materials are available at https://rover-xingyu.github.io/L2G-NeRF/.

Graphs can be used to represent and reason about systems and a variety of metrics have been devised to quantify their global characteristics. However, little is currently known about how to construct a graph or improve an existing one given a target objective. In this work, we formulate the construction of a graph as a decision-making process in which a central agent creates topologies by trial and error and receives rewards proportional to the value of the target objective. By means of this conceptual framework, we propose an algorithm based on reinforcement learning and graph neural networks to learn graph construction and improvement strategies. Our core case study focuses on robustness to failures and attacks, a property relevant for the infrastructure and communication networks that power modern society. Experiments on synthetic and real-world graphs show that this approach can outperform existing methods while being cheaper to evaluate. It also allows generalization to out-of-sample graphs, as well as to larger out-of-distribution graphs in some cases. The approach is applicable to the optimization of other global structural properties of graphs.

Graph Neural Networks (GNNs) are a powerful tool for machine learning on graphs.GNNs combine node feature information with the graph structure by recursively passing neural messages along edges of the input graph. However, incorporating both graph structure and feature information leads to complex models, and explaining predictions made by GNNs remains unsolved. Here we propose GNNExplainer, the first general, model-agnostic approach for providing interpretable explanations for predictions of any GNN-based model on any graph-based machine learning task. Given an instance, GNNExplainer identifies a compact subgraph structure and a small subset of node features that have a crucial role in GNN's prediction. Further, GNNExplainer can generate consistent and concise explanations for an entire class of instances. We formulate GNNExplainer as an optimization task that maximizes the mutual information between a GNN's prediction and distribution of possible subgraph structures. Experiments on synthetic and real-world graphs show that our approach can identify important graph structures as well as node features, and outperforms baselines by 17.1% on average. GNNExplainer provides a variety of benefits, from the ability to visualize semantically relevant structures to interpretability, to giving insights into errors of faulty GNNs.

Masked diffusion models have recently emerged as a flexible framework for discrete generative modeling. However, a key limitation of standard masked diffusion is its inability to effectively capture dependencies among tokens that are predicted concurrently, leading to degraded generation quality when dependencies among tokens are important. To explicitly model dependencies among tokens, we propose Variational Masked Diffusion (VMD), a framework that introduces latent variables into the masked diffusion process. Through controlled experiments on synthetic datasets, we demonstrate that VMD successfully learns dependencies that conventional masked diffusion fails to capture. We further validate the effectiveness of our approach on Sudoku puzzles and text datasets, where learning of dependencies among tokens improves global consistency. Across these domains, VMD enhances both generation quality and dependency awareness, highlighting the value of integrating variational inference into masked diffusion. Our code is available at: https://riccizz.github.io/VMD.

Modern large language models excel in knowledge-intensive tasks, yet how transformers acquire (store) knowledge during pre-training and extract (retrieve) it during post-fine-tuning inference remains theoretically opaque. While prior theoretical work has begun to investigate these questions through the analysis of training dynamics, such studies are limited to single-layer, attention-only architectures. However, most existing studies suggest that MLPs are the most contributing components for storing knowledge in transformer-based language models. Meanwhile, our empirical investigations reveal that such simplified models, when trained using standard next-token prediction objectives, may be incapable of acquiring or extracting factual knowledge. To overcome this limitation, we introduce a tractable one-layer transformer framework that crucially incorporates both self-attention and MLP modules. By tracking its gradient dynamics, we establish convergence and generalization guarantees that illuminate the ability of knowledge acquisition and extraction. We prove that 1) Transformers can achieve near-optimal training loss during pre-training, signifying effective knowledge acquisition; 2) With a large fine-tuning dataset and specific data multiplicity conditions met, transformers can achieve low generalization error when tested on factual knowledge learned during pre-training but not reinforced during the fine-tuning, indicating successful knowledge extraction; 3) When the conditions are not satisfied, transformers exhibit high generalization loss, resulting in hallucinations. Our analysis includes both full fine-tuning and low-rank fine-tuning. Furthermore, our analysis offers theoretical insights into several pertinent empirical phenomena, such as the role of learning rate schedules. Experiments on synthetic and real-world PopQA datasets with GPT-2 and Llama-3.2-1B validate our results.

With the advent of highly capable instruction-tuned neural language models, benchmarking in natural language processing (NLP) is increasingly shifting towards pairwise comparison leaderboards, such as LMSYS Arena, from traditional global pointwise scores (e.g., GLUE, BIG-bench, SWE-bench). This paper empirically investigates the strengths and weaknesses of both global scores and pairwise comparisons to aid decision-making in selecting appropriate model evaluation strategies. Through computational experiments on synthetic and real-world datasets using standard global metrics and the popular Bradley-Terry model for pairwise comparisons, we found that while global scores provide more reliable overall rankings, they can underestimate strong models with rare, significant errors or low confidence. Conversely, pairwise comparisons are particularly effective for identifying strong contenders among models with lower global scores, especially where quality metrics are hard to define (e.g., text generation), though they require more comparisons to converge if ties are frequent. Our code and data are available at https://github.com/HSPyroblast/srw-ranking under a permissive license.

Designing neural networks typically relies on manual trial and error or a neural architecture search (NAS) followed by weight training. The former is time-consuming and labor-intensive, while the latter often discretizes architecture search and weight optimization. In this paper, we propose a fundamentally different approach that simultaneously optimizes both the architecture and the weights of a neural network. Our framework first trains a universal multi-scale autoencoder that embeds both architectural and parametric information into a continuous latent space, where functionally similar neural networks are mapped closer together. Given a dataset, we then randomly initialize a point in the embedding space and update it via gradient descent to obtain the optimal neural network, jointly optimizing its structure and weights. The optimization process incorporates sparsity and compactness penalties to promote efficient models. Experiments on synthetic regression tasks demonstrate that our method effectively discovers sparse and compact neural networks with strong performance.

Combinatorial optimization (CO) is naturally discrete, making machine learning based on differentiable optimization inapplicable. Karalias & Loukas (2020) adapted the probabilistic method to incorporate CO into differentiable optimization. Their work ignited the research on unsupervised learning for CO, composed of two main components: probabilistic objectives and derandomization. However, each component confronts unique challenges. First, deriving objectives under various conditions (e.g., cardinality constraints and minimum) is nontrivial. Second, the derandomization process is underexplored, and the existing derandomization methods are either random sampling or naive rounding. In this work, we aim to tackle prevalent (i.e., commonly involved) conditions in unsupervised CO. First, we concretize the targets for objective construction and derandomization with theoretical justification. Then, for various conditions commonly involved in different CO problems, we derive nontrivial objectives and derandomization to meet the targets. Finally, we apply the derivations to various CO problems. Via extensive experiments on synthetic and real-world graphs, we validate the correctness of our derivations and show our empirical superiority w.r.t. both optimization quality and speed.

Hypergraph Neural Networks (HGNNs) have recently attracted much attention and exhibited satisfactory performance due to their superiority in high-order correlation modeling. However, it is noticed that the high-order modeling capability of hypergraph also brings increased computation complexity, which hinders its practical industrial deployment. In practice, we find that one key barrier to the efficient deployment of HGNNs is the high-order structural dependencies during inference. In this paper, we propose to bridge the gap between the HGNNs and inference-efficient Multi-Layer Perceptron (MLPs) to eliminate the hypergraph dependency of HGNNs and thus reduce computational complexity as well as improve inference speed. Specifically, we introduce LightHGNN and LightHGNN^+ for fast inference with low complexity. LightHGNN directly distills the knowledge from teacher HGNNs to student MLPs via soft labels, and LightHGNN^+ further explicitly injects reliable high-order correlations into the student MLPs to achieve topology-aware distillation and resistance to over-smoothing. Experiments on eight hypergraph datasets demonstrate that even without hypergraph dependency, the proposed LightHGNNs can still achieve competitive or even better performance than HGNNs and outperform vanilla MLPs by 16.3 on average. Extensive experiments on three graph datasets further show the average best performance of our LightHGNNs compared with all other methods. Experiments on synthetic hypergraphs with 5.5w vertices indicate LightHGNNs can run 100times faster than HGNNs, showcasing their ability for latency-sensitive deployments.

While deep learning models have shown remarkable performance in various tasks, they are susceptible to learning non-generalizable spurious features rather than the core features that are genuinely correlated to the true label. In this paper, beyond existing analyses of linear models, we theoretically examine the learning process of a two-layer nonlinear convolutional neural network in the presence of spurious features. Our analysis suggests that imbalanced data groups and easily learnable spurious features can lead to the dominance of spurious features during the learning process. In light of this, we propose a new training algorithm called PDE that efficiently enhances the model's robustness for a better worst-group performance. PDE begins with a group-balanced subset of training data and progressively expands it to facilitate the learning of the core features. Experiments on synthetic and real-world benchmark datasets confirm the superior performance of our method on models such as ResNets and Transformers. On average, our method achieves a 2.8% improvement in worst-group accuracy compared with the state-of-the-art method, while enjoying up to 10x faster training efficiency.

Inverse path tracing has recently been applied to joint material and lighting estimation, given geometry and multi-view HDR observations of an indoor scene. However, it has two major limitations: path tracing is expensive to compute, and ambiguities exist between reflection and emission. Our Factorized Inverse Path Tracing (FIPT) addresses these challenges by using a factored light transport formulation and finds emitters driven by rendering errors. Our algorithm enables accurate material and lighting optimization faster than previous work, and is more effective at resolving ambiguities. The exhaustive experiments on synthetic scenes show that our method (1) outperforms state-of-the-art indoor inverse rendering and relighting methods particularly in the presence of complex illumination effects; (2) speeds up inverse path tracing optimization to less than an hour. We further demonstrate robustness to noisy inputs through material and lighting estimates that allow plausible relighting in a real scene. The source code is available at: https://github.com/lwwu2/fipt

When users can benefit from certain predictive outcomes, they may be prone to act to achieve those outcome, e.g., by strategically modifying their features. The goal in strategic classification is therefore to train predictive models that are robust to such behavior. However, the conventional framework assumes that changing features does not change actual outcomes, which depicts users as "gaming" the system. Here we remove this assumption, and study learning in a causal strategic setting where true outcomes do change. Focusing on accuracy as our primary objective, we show how strategic behavior and causal effects underlie two complementing forms of distribution shift. We characterize these shifts, and propose a learning algorithm that balances between these two forces and over time, and permits end-to-end training. Experiments on synthetic and semi-synthetic data demonstrate the utility of our approach.

Generative adversarial networks (GANs) learn a target probability distribution by optimizing a generator and a discriminator with minimax objectives. This paper addresses the question of whether such optimization actually provides the generator with gradients that make its distribution close to the target distribution. We derive metrizable conditions, sufficient conditions for the discriminator to serve as the distance between the distributions by connecting the GAN formulation with the concept of sliced optimal transport. Furthermore, by leveraging these theoretical results, we propose a novel GAN training scheme, called slicing adversarial network (SAN). With only simple modifications, a broad class of existing GANs can be converted to SANs. Experiments on synthetic and image datasets support our theoretical results and the SAN's effectiveness as compared to usual GANs. Furthermore, we also apply SAN to StyleGAN-XL, which leads to state-of-the-art FID score amongst GANs for class conditional generation on ImageNet 256times256.

Many current NLP systems are built from language models trained to optimize unsupervised objectives on large amounts of raw text. Under what conditions might such a procedure acquire meaning? Our systematic experiments with synthetic data reveal that, with languages where all expressions have context-independent denotations (i.e., languages with strong transparency), both autoregressive and masked language models successfully learn to emulate semantic relations between expressions. However, when denotations are changed to be context-dependent with the language otherwise unmodified, this ability degrades. Turning to natural language, our experiments with a specific phenomenon -- referential opacity -- add to the growing body of evidence that current language models do not represent natural language semantics well. We show this failure relates to the context-dependent nature of natural language form-meaning mappings.

Unsupervised denoising is a crucial challenge in real-world imaging applications. Unsupervised deep-learning methods have demonstrated impressive performance on benchmarks based on synthetic noise. However, no metrics are available to evaluate these methods in an unsupervised fashion. This is highly problematic for the many practical applications where ground-truth clean images are not available. In this work, we propose two novel metrics: the unsupervised mean squared error (MSE) and the unsupervised peak signal-to-noise ratio (PSNR), which are computed using only noisy data. We provide a theoretical analysis of these metrics, showing that they are asymptotically consistent estimators of the supervised MSE and PSNR. Controlled numerical experiments with synthetic noise confirm that they provide accurate approximations in practice. We validate our approach on real-world data from two imaging modalities: videos in raw format and transmission electron microscopy. Our results demonstrate that the proposed metrics enable unsupervised evaluation of denoising methods based exclusively on noisy data.

Recent work has shown promising results in causal discovery by leveraging interventional data with gradient-based methods, even when the intervened variables are unknown. However, previous work assumes that the correspondence between samples and interventions is known, which is often unrealistic. We envision a scenario with an extensive dataset sampled from multiple intervention distributions and one observation distribution, but where we do not know which distribution originated each sample and how the intervention affected the system, i.e., interventions are entirely latent. We propose a method based on neural networks and variational inference that addresses this scenario by framing it as learning a shared causal graph among an infinite mixture (under a Dirichlet process prior) of intervention structural causal models. Experiments with synthetic and real data show that our approach and its semi-supervised variant are able to discover causal relations in this challenging scenario.

Learning behavioral patterns from observational data has been a de-facto approach to motion forecasting. Yet, the current paradigm suffers from two shortcomings: brittle under distribution shifts and inefficient for knowledge transfer. In this work, we propose to address these challenges from a causal representation perspective. We first introduce a causal formalism of motion forecasting, which casts the problem as a dynamic process with three groups of latent variables, namely invariant variables, style confounders, and spurious features. We then introduce a learning framework that treats each group separately: (i) unlike the common practice mixing datasets collected from different locations, we exploit their subtle distinctions by means of an invariance loss encouraging the model to suppress spurious correlations; (ii) we devise a modular architecture that factorizes the representations of invariant mechanisms and style confounders to approximate a sparse causal graph; (iii) we introduce a style contrastive loss that not only enforces the structure of style representations but also serves as a self-supervisory signal for test-time refinement on the fly. Experiments on synthetic and real datasets show that our proposed method improves the robustness and reusability of learned motion representations, significantly outperforming prior state-of-the-art motion forecasting models for out-of-distribution generalization and low-shot transfer.

Dictionary learning is a widely used unsupervised learning method in signal processing and machine learning. Most existing works of dictionary learning are in an offline manner. There are mainly two offline ways for dictionary learning. One is to do an alternative optimization of both the dictionary and the sparse code; the other way is to optimize the dictionary by restricting it over the orthogonal group. The latter one is called orthogonal dictionary learning which has a lower complexity implementation, hence, it is more favorable for lowcost devices. However, existing schemes on orthogonal dictionary learning only work with batch data and can not be implemented online, which is not applicable for real-time applications. This paper proposes a novel online orthogonal dictionary scheme to dynamically learn the dictionary from streaming data without storing the historical data. The proposed scheme includes a novel problem formulation and an efficient online algorithm design with convergence analysis. In the problem formulation, we relax the orthogonal constraint to enable an efficient online algorithm. In the algorithm design, we propose a new Frank-Wolfe-based online algorithm with a convergence rate of O(ln t/t^(1/4)). The convergence rate in terms of key system parameters is also derived. Experiments with synthetic data and real-world sensor readings demonstrate the effectiveness and efficiency of the proposed online orthogonal dictionary learning scheme.

Deep neural networks trained with standard cross-entropy loss memorize noisy labels, which degrades their performance. Most research to mitigate this memorization proposes new robust classification loss functions. Conversely, we propose a Multi-Objective Interpolation Training (MOIT) approach that jointly exploits contrastive learning and classification to mutually help each other and boost performance against label noise. We show that standard supervised contrastive learning degrades in the presence of label noise and propose an interpolation training strategy to mitigate this behavior. We further propose a novel label noise detection method that exploits the robust feature representations learned via contrastive learning to estimate per-sample soft-labels whose disagreements with the original labels accurately identify noisy samples. This detection allows treating noisy samples as unlabeled and training a classifier in a semi-supervised manner to prevent noise memorization and improve representation learning. We further propose MOIT+, a refinement of MOIT by fine-tuning on detected clean samples. Hyperparameter and ablation studies verify the key components of our method. Experiments on synthetic and real-world noise benchmarks demonstrate that MOIT/MOIT+ achieves state-of-the-art results. Code is available at https://git.io/JI40X.

The ability to infer the intentions of others, predict their goals, and deduce their plans are critical features for intelligent agents. For a long time, several approaches investigated the use of symbolic representations and inferences with limited success, principally because it is difficult to capture the cognitive knowledge behind human decisions explicitly. The trend, nowadays, is increasingly focusing on learning to infer intentions directly from data, using deep learning in particular. We are now observing interesting applications of intent classification in natural language processing, visual activity recognition, and emerging approaches in other domains. This paper discusses a novel approach combining few-shot and transfer learning with cross-domain features, to learn to infer the intent of an agent navigating in physical environments, executing arbitrary long sequences of actions to achieve their goals. Experiments in synthetic environments demonstrate improved performance in terms of learning from few samples and generalizing to unseen configurations, compared to a deep-learning baseline approach.

A membership inference attack (MIA) against a machine-learning model enables an attacker to determine whether a given data record was part of the model's training data or not. In this paper, we provide an in-depth study of the phenomenon of disparate vulnerability against MIAs: unequal success rate of MIAs against different population subgroups. We first establish necessary and sufficient conditions for MIAs to be prevented, both on average and for population subgroups, using a notion of distributional generalization. Second, we derive connections of disparate vulnerability to algorithmic fairness and to differential privacy. We show that fairness can only prevent disparate vulnerability against limited classes of adversaries. Differential privacy bounds disparate vulnerability but can significantly reduce the accuracy of the model. We show that estimating disparate vulnerability to MIAs by na\"ively applying existing attacks can lead to overestimation. We then establish which attacks are suitable for estimating disparate vulnerability, and provide a statistical framework for doing so reliably. We conduct experiments on synthetic and real-world data finding statistically significant evidence of disparate vulnerability in realistic settings. The code is available at https://github.com/spring-epfl/disparate-vulnerability

The standard practice in Generative Adversarial Networks (GANs) discards the discriminator during sampling. However, this sampling method loses valuable information learned by the discriminator regarding the data distribution. In this work, we propose a collaborative sampling scheme between the generator and the discriminator for improved data generation. Guided by the discriminator, our approach refines the generated samples through gradient-based updates at a particular layer of the generator, shifting the generator distribution closer to the real data distribution. Additionally, we present a practical discriminator shaping method that can smoothen the loss landscape provided by the discriminator for effective sample refinement. Through extensive experiments on synthetic and image datasets, we demonstrate that our proposed method can improve generated samples both quantitatively and qualitatively, offering a new degree of freedom in GAN sampling.

Learning to rank with biased click data is a well-known challenge. A variety of methods has been explored to debias click data for learning to rank such as click models, result interleaving and, more recently, the unbiased learning-to-rank framework based on inverse propensity weighting. Despite their differences, most existing studies separate the estimation of click bias (namely the propensity model) from the learning of ranking algorithms. To estimate click propensities, they either conduct online result randomization, which can negatively affect the user experience, or offline parameter estimation, which has special requirements for click data and is optimized for objectives (e.g. click likelihood) that are not directly related to the ranking performance of the system. In this work, we address those problems by unifying the learning of propensity models and ranking models. We find that the problem of estimating a propensity model from click data is a dual problem of unbiased learning to rank. Based on this observation, we propose a Dual Learning Algorithm (DLA) that jointly learns an unbiased ranker and an unbiased propensity model. DLA is an automatic unbiased learning-to-rank framework as it directly learns unbiased ranking models from biased click data without any preprocessing. It can adapt to the change of bias distributions and is applicable to online learning. Our empirical experiments with synthetic and real-world data show that the models trained with DLA significantly outperformed the unbiased learning-to-rank algorithms based on result randomization and the models trained with relevance signals extracted by click models.

Automatically generating coherent and semantically meaningful text has many applications in machine translation, dialogue systems, image captioning, etc. Recently, by combining with policy gradient, Generative Adversarial Nets (GAN) that use a discriminative model to guide the training of the generative model as a reinforcement learning policy has shown promising results in text generation. However, the scalar guiding signal is only available after the entire text has been generated and lacks intermediate information about text structure during the generative process. As such, it limits its success when the length of the generated text samples is long (more than 20 words). In this paper, we propose a new framework, called LeakGAN, to address the problem for long text generation. We allow the discriminative net to leak its own high-level extracted features to the generative net to further help the guidance. The generator incorporates such informative signals into all generation steps through an additional Manager module, which takes the extracted features of current generated words and outputs a latent vector to guide the Worker module for next-word generation. Our extensive experiments on synthetic data and various real-world tasks with Turing test demonstrate that LeakGAN is highly effective in long text generation and also improves the performance in short text generation scenarios. More importantly, without any supervision, LeakGAN would be able to implicitly learn sentence structures only through the interaction between Manager and Worker.

Hyperspectral unmixing is one of the crucial steps for many hyperspectral applications. The problem of hyperspectral unmixing has proven to be a difficult task in unsupervised work settings where the endmembers and abundances are both unknown. What is more, this task becomes more challenging in the case that the spectral bands are degraded with noise. This paper presents a robust model for unsupervised hyperspectral unmixing. Specifically, our model is developed with the correntropy based metric where the non-negative constraints on both endmembers and abundances are imposed to keep physical significance. In addition, a sparsity prior is explicitly formulated to constrain the distribution of the abundances of each endmember. To solve our model, a half-quadratic optimization technique is developed to convert the original complex optimization problem into an iteratively re-weighted NMF with sparsity constraints. As a result, the optimization of our model can adaptively assign small weights to noisy bands and give more emphasis on noise-free bands. In addition, with sparsity constraints, our model can naturally generate sparse abundances. Experiments on synthetic and real data demonstrate the effectiveness of our model in comparison to the related state-of-the-art unmixing models.

Conventional causal discovery methods rely on centralized data, which is inconsistent with the decentralized nature of data in many real-world situations. This discrepancy has motivated the development of federated causal discovery (FCD) approaches. However, existing FCD methods may be limited by their potentially restrictive assumptions of identifiable functional causal models or homogeneous data distributions, narrowing their applicability in diverse scenarios. In this paper, we propose a novel FCD method attempting to accommodate arbitrary causal models and heterogeneous data. We first utilize a surrogate variable corresponding to the client index to account for the data heterogeneity across different clients. We then develop a federated conditional independence test (FCIT) for causal skeleton discovery and establish a federated independent change principle (FICP) to determine causal directions. These approaches involve constructing summary statistics as a proxy of the raw data to protect data privacy. Owing to the nonparametric properties, FCIT and FICP make no assumption about particular functional forms, thereby facilitating the handling of arbitrary causal models. We conduct extensive experiments on synthetic and real datasets to show the efficacy of our method. The code is available at https://github.com/lokali/FedCDH.git.

Dueling bandits is a prominent framework for decision-making involving preferential feedback, a valuable feature that fits various applications involving human interaction, such as ranking, information retrieval, and recommendation systems. While substantial efforts have been made to minimize the cumulative regret in dueling bandits, a notable gap in the current research is the absence of regret bounds that account for the inherent uncertainty in pairwise comparisons between the dueling arms. Intuitively, greater uncertainty suggests a higher level of difficulty in the problem. To bridge this gap, this paper studies the problem of contextual dueling bandits, where the binary comparison of dueling arms is generated from a generalized linear model (GLM). We propose a new SupLinUCB-type algorithm that enjoys computational efficiency and a variance-aware regret bound tilde Obig(dsum_{t=1^Tsigma_t^2} + dbig), where sigma_t is the variance of the pairwise comparison in round t, d is the dimension of the context vectors, and T is the time horizon. Our regret bound naturally aligns with the intuitive expectation in scenarios where the comparison is deterministic, the algorithm only suffers from an tilde O(d) regret. We perform empirical experiments on synthetic data to confirm the advantage of our method over previous variance-agnostic algorithms.

Linking sheet music images to audio recordings remains a key problem for the development of efficient cross-modal music retrieval systems. One of the fundamental approaches toward this task is to learn a cross-modal embedding space via deep neural networks that is able to connect short snippets of audio and sheet music. However, the scarcity of annotated data from real musical content affects the capability of such methods to generalize to real retrieval scenarios. In this work, we investigate whether we can mitigate this limitation with self-supervised contrastive learning, by exposing a network to a large amount of real music data as a pre-training step, by contrasting randomly augmented views of snippets of both modalities, namely audio and sheet images. Through a number of experiments on synthetic and real piano data, we show that pre-trained models are able to retrieve snippets with better precision in all scenarios and pre-training configurations. Encouraged by these results, we employ the snippet embeddings in the higher-level task of cross-modal piece identification and conduct more experiments on several retrieval configurations. In this task, we observe that the retrieval quality improves from 30% up to 100% when real music data is present. We then conclude by arguing for the potential of self-supervised contrastive learning for alleviating the annotated data scarcity in multi-modal music retrieval models.

Many applications of cross-modal music retrieval are related to connecting sheet music images to audio recordings. A typical and recent approach to this is to learn, via deep neural networks, a joint embedding space that correlates short fixed-size snippets of audio and sheet music by means of an appropriate similarity structure. However, two challenges that arise out of this strategy are the requirement of strongly aligned data to train the networks, and the inherent discrepancies of musical content between audio and sheet music snippets caused by local and global tempo differences. In this paper, we address these two shortcomings by designing a cross-modal recurrent network that learns joint embeddings that can summarize longer passages of corresponding audio and sheet music. The benefits of our method are that it only requires weakly aligned audio-sheet music pairs, as well as that the recurrent network handles the non-linearities caused by tempo variations between audio and sheet music. We conduct a number of experiments on synthetic and real piano data and scores, showing that our proposed recurrent method leads to more accurate retrieval in all possible configurations.

In real-world scenarios, typical visual recognition systems could fail under two major causes, i.e., the misclassification between known classes and the excusable misbehavior on unknown-class images. To tackle these deficiencies, flexible visual recognition should dynamically predict multiple classes when they are unconfident between choices and reject making predictions when the input is entirely out of the training distribution. Two challenges emerge along with this novel task. First, prediction uncertainty should be separately quantified as confusion depicting inter-class uncertainties and ignorance identifying out-of-distribution samples. Second, both confusion and ignorance should be comparable between samples to enable effective decision-making. In this paper, we propose to model these two sources of uncertainty explicitly with the theory of Subjective Logic. Regarding recognition as an evidence-collecting process, confusion is then defined as conflicting evidence, while ignorance is the absence of evidence. By predicting Dirichlet concentration parameters for singletons, comprehensive subjective opinions, including confusion and ignorance, could be achieved via further evidence combinations. Through a series of experiments on synthetic data analysis, visual recognition, and open-set detection, we demonstrate the effectiveness of our methods in quantifying two sources of uncertainties and dealing with flexible recognition.

Transformers have become the go-to architecture for language and vision tasks, yet their theoretical properties, especially memorization capacity, remain elusive. This paper investigates the memorization abilities of multi-head attention mechanisms, examining how many example sequences they can memorize, as a function of the number of heads and sequence length. Motivated by experimental findings on vision transformers, we introduce novel assumptions about the linear independence of input data, distinct from the commonly used general-position assumption. Under these assumptions, we demonstrate that an attention layer with H heads, dimension d, and context size n < d, featuring Theta(Hd^2) parameters, can memorize Omega(Hn) examples. Our analysis sheds light on how different attention heads handle various example sequences, aided by the softmax operator's saturation property. We validate our findings through experiments on synthetic data.

In many applications of machine learning, like drug discovery and material design, the goal is to generate candidates that simultaneously maximize a set of objectives. As these objectives are often conflicting, there is no single candidate that simultaneously maximizes all objectives, but rather a set of Pareto-optimal candidates where one objective cannot be improved without worsening another. Moreover, in practice, these objectives are often under-specified, making the diversity of candidates a key consideration. The existing multi-objective optimization methods focus predominantly on covering the Pareto front, failing to capture diversity in the space of candidates. Motivated by the success of GFlowNets for generation of diverse candidates in a single objective setting, in this paper we consider Multi-Objective GFlowNets (MOGFNs). MOGFNs consist of a novel Conditional GFlowNet which models a family of single-objective sub-problems derived by decomposing the multi-objective optimization problem. Our work is the first to empirically demonstrate conditional GFlowNets. Through a series of experiments on synthetic and benchmark tasks, we empirically demonstrate that MOGFNs outperform existing methods in terms of Hypervolume, R2-distance and candidate diversity. We also demonstrate the effectiveness of MOGFNs over existing methods in active learning settings. Finally, we supplement our empirical results with a careful analysis of each component of MOGFNs.

Recent empirical evidence indicates that transformer based in-context learning performs better when using a prefix language model (prefixLM), in which in-context samples can all attend to each other, compared to causal language models (causalLM), which use auto-regressive attention that prohibits in-context samples to attend to future samples. While this result is intuitive, it is not understood from a theoretical perspective. In this paper we take a theoretical approach and analyze the convergence behavior of prefixLM and causalLM under a certain parameter construction. Our analysis shows that both LM types converge to their stationary points at a linear rate, but that while prefixLM converges to the optimal solution of linear regression, causalLM convergence dynamics follows that of an online gradient descent algorithm, which is not guaranteed to be optimal even as the number of samples grows infinitely. We supplement our theoretical claims with empirical experiments over synthetic and real tasks and using various types of transformers. Our experiments verify that causalLM consistently underperforms prefixLM in all settings.

Self-supervised learning excels at learning representations from large amounts of data. At the same time, generative models offer the complementary property of learning information about the underlying data generation process. In this study, we aim at establishing a principled connection between these two paradigms and highlight the benefits of their complementarity. In particular, we perform an analysis of self-supervised learning objectives, elucidating the underlying probabilistic graphical models and presenting a standardized methodology for their derivation from first principles. The analysis suggests a natural means of integrating self-supervised learning with likelihood-based generative models. We instantiate this concept within the realm of cluster-based self-supervised learning and energy models, introducing a lower bound proven to reliably penalize the most important failure modes and unlocking full unification. Our theoretical findings are substantiated through experiments on synthetic and real-world data, including SVHN, CIFAR10, and CIFAR100, demonstrating that our objective function allows to jointly train a backbone network in a discriminative and generative fashion, consequently outperforming existing self-supervised learning strategies in terms of clustering, generation and out-of-distribution detection performance by a wide margin. We also demonstrate that the solution can be integrated into a neuro-symbolic framework to tackle a simple yet non-trivial instantiation of the symbol grounding problem. The code is publicly available at https://github.com/emsansone/GEDI.

Learning structured representations of the visual world in terms of objects promises to significantly improve the generalization abilities of current machine learning models. While recent efforts to this end have shown promising empirical progress, a theoretical account of when unsupervised object-centric representation learning is possible is still lacking. Consequently, understanding the reasons for the success of existing object-centric methods as well as designing new theoretically grounded methods remains challenging. In the present work, we analyze when object-centric representations can provably be learned without supervision. To this end, we first introduce two assumptions on the generative process for scenes comprised of several objects, which we call compositionality and irreducibility. Under this generative process, we prove that the ground-truth object representations can be identified by an invertible and compositional inference model, even in the presence of dependencies between objects. We empirically validate our results through experiments on synthetic data. Finally, we provide evidence that our theory holds predictive power for existing object-centric models by showing a close correspondence between models' compositionality and invertibility and their empirical identifiability.

Supervised neural networks are known to achieve excellent results in various image restoration tasks. However, such training requires datasets composed of pairs of corrupted images and their corresponding ground truth targets. Unfortunately, such data is not available in many applications. For the task of image denoising in which the noise statistics is unknown, several self-supervised training methods have been proposed for overcoming this difficulty. Some of these require knowledge of the noise model, while others assume that the contaminating noise is uncorrelated, both assumptions are too limiting for many practical needs. This work proposes a novel self-supervised training technique suitable for the removal of unknown correlated noise. The proposed approach neither requires knowledge of the noise model nor access to ground truth targets. The input to our algorithm consists of easily captured bursts of noisy shots. Our algorithm constructs artificial patch-craft images from these bursts by patch matching and stitching, and the obtained crafted images are used as targets for the training. Our method does not require registration of the images within the burst. We evaluate the proposed framework through extensive experiments with synthetic and real image noise.

Graph neural networks (GNNs) have gained significant attention in recent years for their ability to process data that may be represented as graphs. This has prompted several studies to explore their representational capability based on the graph isomorphism task. Notably, these works inherently assume a countable node feature representation, potentially limiting their applicability. Interestingly, only a few study GNNs with uncountable node feature representation. In the paper, a new perspective on the representational capability of GNNs is investigated across all levelsx2014node-level, neighborhood-level, and graph-levelx2014when the space of node feature representation is uncountable. Specifically, the injective and metric requirements of previous works are softly relaxed by employing a pseudometric distance on the space of input to create a soft-injective function such that distinct inputs may produce similar outputs if and only if the pseudometric deems the inputs to be sufficiently similar on some representation. As a consequence, a simple and computationally efficient soft-isomorphic relational graph convolution network (SIR-GCN) that emphasizes the contextualized transformation of neighborhood feature representations via anisotropic and dynamic message functions is proposed. Furthermore, a mathematical discussion on the relationship between SIR-GCN and key GNNs in literature is laid out to put the contribution into context, establishing SIR-GCN as a generalization of classical GNN methodologies. To close, experiments on synthetic and benchmark datasets demonstrate the relative superiority of SIR-GCN, outperforming comparable models in node and graph property prediction tasks.

We consider the task of evaluating policies of algorithmic resource allocation through randomized controlled trials (RCTs). Such policies are tasked with optimizing the utilization of limited intervention resources, with the goal of maximizing the benefits derived. Evaluation of such allocation policies through RCTs proves difficult, notwithstanding the scale of the trial, because the individuals' outcomes are inextricably interlinked through resource constraints controlling the policy decisions. Our key contribution is to present a new estimator leveraging our proposed novel concept, that involves retrospective reshuffling of participants across experimental arms at the end of an RCT. We identify conditions under which such reassignments are permissible and can be leveraged to construct counterfactual trials, whose outcomes can be accurately ascertained, for free. We prove theoretically that such an estimator is more accurate than common estimators based on sample means -- we show that it returns an unbiased estimate and simultaneously reduces variance. We demonstrate the value of our approach through empirical experiments on synthetic, semi-synthetic as well as real case study data and show improved estimation accuracy across the board.

The Transformer architecture has become the de facto standard for Large Language Models (LLMs), demonstrating remarkable capabilities in language understanding and generation. However, its application in conversational AI is fundamentally constrained by its stateless nature and the quadratic computational complexity (O(L^2)) with respect to sequence length L. Current models emulate memory by reprocessing an ever-expanding conversation history with each turn, leading to prohibitive costs and latency in long dialogues. This paper introduces the Reactive Transformer (RxT), a novel architecture designed to overcome these limitations by shifting from a data-driven to an event-driven paradigm. RxT processes each conversational turn as a discrete event in real-time, maintaining context in an integrated, fixed-size Short-Term Memory (STM) system. The architecture features a distinct operational cycle where a generator-decoder produces a response based on the current query and the previous memory state, after which a memory-encoder and a dedicated Memory Attention network asynchronously update the STM with a representation of the complete interaction. This design fundamentally alters the scaling dynamics, reducing the total user-facing cost of a conversation from quadratic (O(N^2 cdot T)) to linear (O(N cdot T)) with respect to the number of interactions N. By decoupling response generation from memory updates, RxT achieves low latency, enabling truly real-time, stateful, and economically viable long-form conversations. We validated our architecture with a series of proof-of-concept experiments on synthetic data, demonstrating superior performance and constant-time inference latency compared to a baseline stateless model of comparable size.

Image inpainting task refers to erasing unwanted pixels from images and filling them in a semantically consistent and realistic way. Traditionally, the pixels that are wished to be erased are defined with binary masks. From the application point of view, a user needs to generate the masks for the objects they would like to remove which can be time-consuming and prone to errors. In this work, we are interested in an image inpainting algorithm that estimates which object to be removed based on natural language input and removes it, simultaneously. For this purpose, first, we construct a dataset named GQA-Inpaint for this task. Second, we present a novel inpainting framework, Inst-Inpaint, that can remove objects from images based on the instructions given as text prompts. We set various GAN and diffusion-based baselines and run experiments on synthetic and real image datasets. We compare methods with different evaluation metrics that measure the quality and accuracy of the models and show significant quantitative and qualitative improvements.

Given sparse observations of buoy velocities, oceanographers are interested in reconstructing ocean currents away from the buoys and identifying divergences in a current vector field. As a first and modular step, we focus on the time-stationary case - for instance, by restricting to short time periods. Since we expect current velocity to be a continuous but highly non-linear function of spatial location, Gaussian processes (GPs) offer an attractive model. But we show that applying a GP with a standard stationary kernel directly to buoy data can struggle at both current reconstruction and divergence identification, due to some physically unrealistic prior assumptions. To better reflect known physical properties of currents, we propose to instead put a standard stationary kernel on the divergence and curl-free components of a vector field obtained through a Helmholtz decomposition. We show that, because this decomposition relates to the original vector field just via mixed partial derivatives, we can still perform inference given the original data with only a small constant multiple of additional computational expense. We illustrate the benefits of our method with theory and experiments on synthetic and real ocean data.

The Schr\"odinger Bridge (SB) is a powerful framework for solving generative modeling tasks such as unpaired domain translation. Most SB-related research focuses on continuous data space R^{D} and leaves open theoretical and algorithmic questions about applying SB methods to discrete data, e.g, on finite spaces S^{D}. Notable examples of such sets S are codebooks of vector-quantized (VQ) representations of modern autoencoders, tokens in texts, categories of atoms in molecules, etc. In this paper, we provide a theoretical and algorithmic foundation for solving SB in discrete spaces using the recently introduced Iterative Markovian Fitting (IMF) procedure. Specifically, we theoretically justify the convergence of discrete-time IMF (D-IMF) to SB in discrete spaces. This enables us to develop a practical computational algorithm for SB which we call Categorical Schr\"odinger Bridge Matching (CSBM). We show the performance of CSBM via a series of experiments with synthetic data and VQ representations of images.

Frequency analysis is useful for understanding the mechanisms of representation learning in neural networks (NNs). Most research in this area focuses on the learning dynamics of NNs for regression tasks, while little for classification. This study empirically investigates the latter and expands the understanding of frequency shortcuts. First, we perform experiments on synthetic datasets, designed to have a bias in different frequency bands. Our results demonstrate that NNs tend to find simple solutions for classification, and what they learn first during training depends on the most distinctive frequency characteristics, which can be either low- or high-frequencies. Second, we confirm this phenomenon on natural images. We propose a metric to measure class-wise frequency characteristics and a method to identify frequency shortcuts. The results show that frequency shortcuts can be texture-based or shape-based, depending on what best simplifies the objective. Third, we validate the transferability of frequency shortcuts on out-of-distribution (OOD) test sets. Our results suggest that frequency shortcuts can be transferred across datasets and cannot be fully avoided by larger model capacity and data augmentation. We recommend that future research should focus on effective training schemes mitigating frequency shortcut learning.

Supervised learning is often affected by a covariate shift in which the marginal distributions of instances (covariates x) of training and testing samples p_tr(x) and p_te(x) are different but the label conditionals coincide. Existing approaches address such covariate shift by either using the ratio p_te(x)/p_tr(x) to weight training samples (reweighted methods) or using the ratio p_tr(x)/p_te(x) to weight testing samples (robust methods). However, the performance of such approaches can be poor under support mismatch or when the above ratios take large values. We propose a minimax risk classification (MRC) approach for covariate shift adaptation that avoids such limitations by weighting both training and testing samples. In addition, we develop effective techniques that obtain both sets of weights and generalize the conventional kernel mean matching method. We provide novel generalization bounds for our method that show a significant increase in the effective sample size compared with reweighted methods. The proposed method also achieves enhanced classification performance in both synthetic and empirical experiments.

Relational data augmentation is a powerful technique for enhancing data analytics and improving machine learning models by incorporating columns from external datasets. However, it is challenging to efficiently discover relevant external tables to join with a given input table. Existing approaches rely on data discovery systems to identify joinable tables from external sources, typically based on overlap or containment. However, the sheer number of tables obtained from these systems results in irrelevant joins that need to be performed; this can be computationally expensive or even infeasible in practice. We address this limitation by proposing the use of efficient mutual information (MI) estimation for finding relevant joinable tables. We introduce a new sketching method that enables efficient evaluation of relationship discovery queries by estimating MI without materializing the joins and returning a smaller set of tables that are more likely to be relevant. We also demonstrate the effectiveness of our approach at approximating MI in extensive experiments using synthetic and real-world datasets.

Real-world time series are often governed by complex nonlinear dynamics. Understanding these underlying dynamics is crucial for precise future prediction. While deep learning has achieved major success in time series forecasting, many existing approaches do not explicitly model the dynamics. To bridge this gap, we introduce DeepEDM, a framework that integrates nonlinear dynamical systems modeling with deep neural networks. Inspired by empirical dynamic modeling (EDM) and rooted in Takens' theorem, DeepEDM presents a novel deep model that learns a latent space from time-delayed embeddings, and employs kernel regression to approximate the underlying dynamics, while leveraging efficient implementation of softmax attention and allowing for accurate prediction of future time steps. To evaluate our method, we conduct comprehensive experiments on synthetic data of nonlinear dynamical systems as well as real-world time series across domains. Our results show that DeepEDM is robust to input noise, and outperforms state-of-the-art methods in forecasting accuracy. Our code is available at: https://abrarmajeedi.github.io/deep_edm.

Many methods now exist for conditioning model outputs on task instructions, retrieved documents, and user-provided explanations and feedback. Rather than relying solely on examples of task inputs and outputs, these approaches use valuable additional data for improving model correctness and aligning learned models with human priors. Meanwhile, a growing body of evidence suggests that some language models can (1) store a large amount of knowledge in their parameters, and (2) perform inference over tasks in textual inputs at test time. These results raise the possibility that, for some tasks, humans cannot explain to a model any more about the task than it already knows or could infer on its own. In this paper, we study the circumstances under which explanations of individual data points can (or cannot) improve modeling performance. In order to carefully control important properties of the data and explanations, we introduce a synthetic dataset for experiments, and we also make use of three existing datasets with explanations: e-SNLI, TACRED, and SemEval. We first give a formal framework for the available modeling approaches, in which explanation data can be used as model inputs, as targets, or as a prior. After arguing that the most promising role for explanation data is as model inputs, we propose to use a retrieval-based method and show that it solves our synthetic task with accuracies upwards of 95%, while baselines without explanation data achieve below 65% accuracy. We then identify properties of datasets for which retrieval-based modeling fails. With the three existing datasets, we find no improvements from explanation retrieval. Drawing on findings from our synthetic task, we suggest that at least one of six preconditions for successful modeling fails to hold with these datasets. Our code is publicly available at https://github.com/peterbhase/ExplanationRoles

Multitask Reinforcement Learning (MTRL) approaches have gained increasing attention for its wide applications in many important Reinforcement Learning (RL) tasks. However, while recent advancements in MTRL theory have focused on the improved statistical efficiency by assuming a shared structure across tasks, exploration--a crucial aspect of RL--has been largely overlooked. This paper addresses this gap by showing that when an agent is trained on a sufficiently diverse set of tasks, a generic policy-sharing algorithm with myopic exploration design like epsilon-greedy that are inefficient in general can be sample-efficient for MTRL. To the best of our knowledge, this is the first theoretical demonstration of the "exploration benefits" of MTRL. It may also shed light on the enigmatic success of the wide applications of myopic exploration in practice. To validate the role of diversity, we conduct experiments on synthetic robotic control environments, where the diverse task set aligns with the task selection by automatic curriculum learning, which is empirically shown to improve sample-efficiency.

Learning representations that generalize to novel compositions of known concepts is crucial for bridging the gap between human and machine perception. One prominent effort is learning object-centric representations, which are widely conjectured to enable compositional generalization. Yet, it remains unclear when this conjecture will be true, as a principled theoretical or empirical understanding of compositional generalization is lacking. In this work, we investigate when compositional generalization is guaranteed for object-centric representations through the lens of identifiability theory. We show that autoencoders that satisfy structural assumptions on the decoder and enforce encoder-decoder consistency will learn object-centric representations that provably generalize compositionally. We validate our theoretical result and highlight the practical relevance of our assumptions through experiments on synthetic image data.

Diffusion models generating images conditionally on text, such as Dall-E 2 and Stable Diffusion, have recently made a splash far beyond the computer vision community. Here, we tackle the related problem of generating point clouds, both unconditionally, and conditionally with images. For the latter, we introduce a novel geometrically-motivated conditioning scheme based on projecting sparse image features into the point cloud and attaching them to each individual point, at every step in the denoising process. This approach improves geometric consistency and yields greater fidelity than current methods relying on unstructured, global latent codes. Additionally, we show how to apply recent continuous-time diffusion schemes. Our method performs on par or above the state of art on conditional and unconditional experiments on synthetic data, while being faster, lighter, and delivering tractable likelihoods. We show it can also scale to diverse indoors scenes.

We study the problem of online prediction, in which at each time step t, an individual x_t arrives, whose label we must predict. Each individual is associated with various groups, defined based on their features such as age, sex, race etc., which may intersect. Our goal is to make predictions that have regret guarantees not just overall but also simultaneously on each sub-sequence comprised of the members of any single group. Previous work such as [Blum & Lykouris] and [Lee et al] provide attractive regret guarantees for these problems; however, these are computationally intractable on large model classes. We show that a simple modification of the sleeping experts technique of [Blum & Lykouris] yields an efficient reduction to the well-understood problem of obtaining diminishing external regret absent group considerations. Our approach gives similar regret guarantees compared to [Blum & Lykouris]; however, we run in time linear in the number of groups, and are oracle-efficient in the hypothesis class. This in particular implies that our algorithm is efficient whenever the number of groups is polynomially bounded and the external-regret problem can be solved efficiently, an improvement on [Blum & Lykouris]'s stronger condition that the model class must be small. Our approach can handle online linear regression and online combinatorial optimization problems like online shortest paths. Beyond providing theoretical regret bounds, we evaluate this algorithm with an extensive set of experiments on synthetic data and on two real data sets -- Medical costs and the Adult income dataset, both instantiated with intersecting groups defined in terms of race, sex, and other demographic characteristics. We find that uniformly across groups, our algorithm gives substantial error improvements compared to running a standard online linear regression algorithm with no groupwise regret guarantees.

This paper analyses a set of simple adaptations that transform standard message-passing Graph Neural Networks (GNN) into provably powerful directed multigraph neural networks. The adaptations include multigraph port numbering, ego IDs, and reverse message passing. We prove that the combination of these theoretically enables the detection of any directed subgraph pattern. To validate the effectiveness of our proposed adaptations in practice, we conduct experiments on synthetic subgraph detection tasks, which demonstrate outstanding performance with almost perfect results. Moreover, we apply our proposed adaptations to two financial crime analysis tasks. We observe dramatic improvements in detecting money laundering transactions, improving the minority-class F1 score of a standard message-passing GNN by up to 30%, and closely matching or outperforming tree-based and GNN baselines. Similarly impressive results are observed on a real-world phishing detection dataset, boosting three standard GNNs' F1 scores by around 15% and outperforming all baselines.

While the successes of transformers across many domains are indisputable, accurate understanding of the learning mechanics is still largely lacking. Their capabilities have been probed on benchmarks which include a variety of structured and reasoning tasks -- but mathematical understanding is lagging substantially behind. Recent lines of work have begun studying representational aspects of this question: that is, the size/depth/complexity of attention-based networks to perform certain tasks. However, there is no guarantee the learning dynamics will converge to the constructions proposed. In our paper, we provide fine-grained mechanistic understanding of how transformers learn "semantic structure", understood as capturing co-occurrence structure of words. Precisely, we show, through a combination of experiments on synthetic data modeled by Latent Dirichlet Allocation (LDA), Wikipedia data, and mathematical analysis that the embedding layer and the self-attention layer encode the topical structure. In the former case, this manifests as higher average inner product of embeddings between same-topic words. In the latter, it manifests as higher average pairwise attention between same-topic words. The mathematical results involve several assumptions to make the analysis tractable, which we verify on data, and might be of independent interest as well.

We present Magic123, a two-stage coarse-to-fine approach for high-quality, textured 3D meshes generation from a single unposed image in the wild using both2D and 3D priors. In the first stage, we optimize a neural radiance field to produce a coarse geometry. In the second stage, we adopt a memory-efficient differentiable mesh representation to yield a high-resolution mesh with a visually appealing texture. In both stages, the 3D content is learned through reference view supervision and novel views guided by a combination of 2D and 3D diffusion priors. We introduce a single trade-off parameter between the 2D and 3D priors to control exploration (more imaginative) and exploitation (more precise) of the generated geometry. Additionally, we employ textual inversion and monocular depth regularization to encourage consistent appearances across views and to prevent degenerate solutions, respectively. Magic123 demonstrates a significant improvement over previous image-to-3D techniques, as validated through extensive experiments on synthetic benchmarks and diverse real-world images. Our code, models, and generated 3D assets are available at https://github.com/guochengqian/Magic123.

Colloquially speaking, image generation models based upon diffusion processes are frequently said to exhibit "hallucinations," samples that could never occur in the training data. But where do such hallucinations come from? In this paper, we study a particular failure mode in diffusion models, which we term mode interpolation. Specifically, we find that diffusion models smoothly "interpolate" between nearby data modes in the training set, to generate samples that are completely outside the support of the original training distribution; this phenomenon leads diffusion models to generate artifacts that never existed in real data (i.e., hallucinations). We systematically study the reasons for, and the manifestation of this phenomenon. Through experiments on 1D and 2D Gaussians, we show how a discontinuous loss landscape in the diffusion model's decoder leads to a region where any smooth approximation will cause such hallucinations. Through experiments on artificial datasets with various shapes, we show how hallucination leads to the generation of combinations of shapes that never existed. Finally, we show that diffusion models in fact know when they go out of support and hallucinate. This is captured by the high variance in the trajectory of the generated sample towards the final few backward sampling process. Using a simple metric to capture this variance, we can remove over 95% of hallucinations at generation time while retaining 96% of in-support samples. We conclude our exploration by showing the implications of such hallucination (and its removal) on the collapse (and stabilization) of recursive training on synthetic data with experiments on MNIST and 2D Gaussians dataset. We release our code at https://github.com/locuslab/diffusion-model-hallucination.

Generative systems of musical accompaniments are rapidly growing, yet there are no standardized metrics to evaluate how well generations align with the conditional audio prompt. We introduce a distribution-based measure called "Accompaniment Prompt Adherence" (APA), and validate it through objective experiments on synthetic data perturbations, and human listening tests. Results show that APA aligns well with human judgments of adherence and is discriminative to transformations that degrade adherence. We release a Python implementation of the metric using the widely adopted pre-trained CLAP embedding model, offering a valuable tool for evaluating and comparing accompaniment generation systems.

We introduce Generalized Instruction Tuning (called GLAN), a general and scalable method for instruction tuning of Large Language Models (LLMs). Unlike prior work that relies on seed examples or existing datasets to construct instruction tuning data, GLAN exclusively utilizes a pre-curated taxonomy of human knowledge and capabilities as input and generates large-scale synthetic instruction data across all disciplines. Specifically, inspired by the systematic structure in human education system, we build the taxonomy by decomposing human knowledge and capabilities to various fields, sub-fields and ultimately, distinct disciplines semi-automatically, facilitated by LLMs. Subsequently, we generate a comprehensive list of subjects for every discipline and proceed to design a syllabus tailored to each subject, again utilizing LLMs. With the fine-grained key concepts detailed in every class session of the syllabus, we are able to generate diverse instructions with a broad coverage across the entire spectrum of human knowledge and skills. Extensive experiments on large language models (e.g., Mistral) demonstrate that GLAN excels in multiple dimensions from mathematical reasoning, coding, academic exams, logical reasoning to general instruction following without using task-specific training data of these tasks. In addition, GLAN allows for easy customization and new fields or skills can be added by simply incorporating a new node into our taxonomy.

We investigate how to enhance the physical fidelity of video generation models by leveraging synthetic videos derived from computer graphics pipelines. These rendered videos respect real-world physics, such as maintaining 3D consistency, and serve as a valuable resource that can potentially improve video generation models. To harness this potential, we propose a solution that curates and integrates synthetic data while introducing a method to transfer its physical realism to the model, significantly reducing unwanted artifacts. Through experiments on three representative tasks emphasizing physical consistency, we demonstrate its efficacy in enhancing physical fidelity. While our model still lacks a deep understanding of physics, our work offers one of the first empirical demonstrations that synthetic video enhances physical fidelity in video synthesis. Website: https://kevinz8866.github.io/simulation/

With recent generative models facilitating photo-realistic image synthesis, the proliferation of synthetic images has also engendered certain negative impacts on social platforms, thereby raising an urgent imperative to develop effective detectors. Current synthetic image detection (SID) pipelines are primarily dedicated to crafting universal artifact features, accompanied by an oversight about SID training paradigm. In this paper, we re-examine the SID problem and identify two prevalent biases in current training paradigms, i.e., weakened artifact features and overfitted artifact features. Meanwhile, we discover that the imaging mechanism of synthetic images contributes to heightened local correlations among pixels, suggesting that detectors should be equipped with local awareness. In this light, we propose SAFE, a lightweight and effective detector with three simple image transformations. Firstly, for weakened artifact features, we substitute the down-sampling operator with the crop operator in image pre-processing to help circumvent artifact distortion. Secondly, for overfitted artifact features, we include ColorJitter and RandomRotation as additional data augmentations, to help alleviate irrelevant biases from color discrepancies and semantic differences in limited training samples. Thirdly, for local awareness, we propose a patch-based random masking strategy tailored for SID, forcing the detector to focus on local regions at training. Comparative experiments are conducted on an open-world dataset, comprising synthetic images generated by 26 distinct generative models. Our pipeline achieves a new state-of-the-art performance, with remarkable improvements of 4.5% in accuracy and 2.9% in average precision against existing methods. Our code is available at: https://github.com/Ouxiang-Li/SAFE.

Conformal prediction is a framework for predictive inference with a distribution-free, finite-sample guarantee. However, it tends to provide uninformative prediction sets when calibration data are scarce. This paper introduces Synthetic-powered predictive inference (SPI), a novel framework that incorporates synthetic data -- e.g., from a generative model -- to improve sample efficiency. At the core of our method is a score transporter: an empirical quantile mapping that aligns nonconformity scores from trusted, real data with those from synthetic data. By carefully integrating the score transporter into the calibration process, SPI provably achieves finite-sample coverage guarantees without making any assumptions about the real and synthetic data distributions. When the score distributions are well aligned, SPI yields substantially tighter and more informative prediction sets than standard conformal prediction. Experiments on image classification -- augmenting data with synthetic diffusion-model generated images -- and on tabular regression demonstrate notable improvements in predictive efficiency in data-scarce settings.

Synthetic data has the potential to improve the performance, training efficiency, and privacy of real training examples. Nevertheless, existing approaches for synthetic text generation are mostly heuristics and cannot generate human-readable text without compromising the privacy of real data, or provide performance guarantees for training Large Language Models (LLMs). In this work, we propose the first theoretically rigorous approach for generating synthetic human-readable text that provides convergence, performance, and privacy guarantees for fine-tuning LLMs on a target task. To do so, we leverage Alternating Direction Method of Multipliers (ADMM) that iteratively optimizes the embeddings of synthetic examples to match the noisy gradient of the target training or validation data, and maps them to a sequence of text tokens with low perplexity. In doing so, the generated synthetic text guarantees convergence of the model to a close neighborhood of the solution obtained by fine-tuning on real data and preserves their privacy. Experiments on various classification tasks confirm the effectiveness of our proposed approach. Our code is available at https://github.com/BigML-CS-UCLA/GRADMM.

Large language models (LLMs) are proficient in capturing factual knowledge across various domains. However, refining their capabilities on previously seen knowledge or integrating new knowledge from external sources remains a significant challenge. In this work, we propose a novel synthetic knowledge ingestion method called Ski, which leverages fine-grained synthesis, interleaved generation, and assemble augmentation strategies to construct high-quality data representations from raw knowledge sources. We then integrate Ski and its variations with three knowledge injection techniques: Retrieval Augmented Generation (RAG), Supervised Fine-tuning (SFT), and Continual Pre-training (CPT) to inject and refine knowledge in language models. Extensive empirical experiments are conducted on various question-answering tasks spanning finance, biomedicine, and open-generation domains to demonstrate that Ski significantly outperforms baseline methods by facilitating effective knowledge injection. We believe that our work is an important step towards enhancing the factual accuracy of LLM outputs by refining knowledge representation and injection capabilities.

We contribute the Habitat Synthetic Scene Dataset, a dataset of 211 high-quality 3D scenes, and use it to test navigation agent generalization to realistic 3D environments. Our dataset represents real interiors and contains a diverse set of 18,656 models of real-world objects. We investigate the impact of synthetic 3D scene dataset scale and realism on the task of training embodied agents to find and navigate to objects (ObjectGoal navigation). By comparing to synthetic 3D scene datasets from prior work, we find that scale helps in generalization, but the benefits quickly saturate, making visual fidelity and correlation to real-world scenes more important. Our experiments show that agents trained on our smaller-scale dataset can match or outperform agents trained on much larger datasets. Surprisingly, we observe that agents trained on just 122 scenes from our dataset outperform agents trained on 10,000 scenes from the ProcTHOR-10K dataset in terms of zero-shot generalization in real-world scanned environments.

Synthetic data has emerged as a promising source for 3D human research as it offers low-cost access to large-scale human datasets. To advance the diversity and annotation quality of human models, we introduce a new synthetic dataset, Synbody, with three appealing features: 1) a clothed parametric human model that can generate a diverse range of subjects; 2) the layered human representation that naturally offers high-quality 3D annotations to support multiple tasks; 3) a scalable system for producing realistic data to facilitate real-world tasks. The dataset comprises 1.7M images with corresponding accurate 3D annotations, covering 10,000 human body models, 1000 actions, and various viewpoints. The dataset includes two subsets for human mesh recovery as well as human neural rendering. Extensive experiments on SynBody indicate that it substantially enhances both SMPL and SMPL-X estimation. Furthermore, the incorporation of layered annotations offers a valuable training resource for investigating the Human Neural Radiance Fields (NeRF).

Neural passage retrieval is a new and promising approach in open retrieval question answering. In this work, we stress-test the Dense Passage Retriever (DPR) -- a state-of-the-art (SOTA) open domain neural retrieval model -- on closed and specialized target domains such as COVID-19, and find that it lags behind standard BM25 in this important real-world setting. To make DPR more robust under domain shift, we explore its fine-tuning with synthetic training examples, which we generate from unlabeled target domain text using a text-to-text generator. In our experiments, this noisy but fully automated target domain supervision gives DPR a sizable advantage over BM25 in out-of-domain settings, making it a more viable model in practice. Finally, an ensemble of BM25 and our improved DPR model yields the best results, further pushing the SOTA for open retrieval QA on multiple out-of-domain test sets.

We introduce a simple and intuitive self-supervision task, Natural Synthetic Anomalies (NSA), for training an end-to-end model for anomaly detection and localization using only normal training data. NSA integrates Poisson image editing to seamlessly blend scaled patches of various sizes from separate images. This creates a wide range of synthetic anomalies which are more similar to natural sub-image irregularities than previous data-augmentation strategies for self-supervised anomaly detection. We evaluate the proposed method using natural and medical images. Our experiments with the MVTec AD dataset show that a model trained to localize NSA anomalies generalizes well to detecting real-world a priori unknown types of manufacturing defects. Our method achieves an overall detection AUROC of 97.2 outperforming all previous methods that learn without the use of additional datasets. Code available at https://github.com/hmsch/natural-synthetic-anomalies.