论文检索

Applications · Computer Vision

Xiaojian Lin, Hanhui Li, Yuhao Cheng, Yiqiang Yan, Xiaodan Liang

Recent interactive point-based image manipulation methods have gained considerable attention for being user-friendly. However, these methods still face two types of ambiguity issues that can lead to unsatisfactory outcomes, namely, intention ambiguity which misinterprets the purposes of users, and content ambiguity where target image areas are distorted by distracting elements. To address these issues and achieve general-purpose manipulations, we propose a novel task-aware, training-free framework called GDrag. Specifically, GDrag defines a taxonomy of atomic manipulations, which can be parameterized and combined unitedly to represent complex manipulations, thereby reducing intention ambiguity. Furthermore, GDrag introduces two strategies to mitigate content ambiguity, including an anti-ambiguity dense trajectory calculation method (ADT) and a self-adaptive motion supervision method (SMS). Given an atomic manipulation, ADT converts the sparse user-defined handle points into a dense point set by selecting their semantic and geometric neighbors, and calculates the trajectory of the point set. Unlike previous motion supervision methods relying on a single global scale for low-rank adaption, SMS jointly optimizes point-wise adaption scales and latent feature biases. These two methods allow us to model fine-grained target contexts and generate precise trajectories. As a result, GDrag consistently produces precise and appealing results in different editing tasks. Extensive experiments on the challenging DragBench dataset demonstrate that GDrag outperforms state-of-the-art methods significantly. The code of GDrag will be released upon acceptance.

Deep Learning · Large Language Models

Jianheng Tang, Qifan Zhang, Yuhan Li, Nuo Chen, Jia Li

The ``arms race'' of Large Language Models (LLMs) demands new benchmarks to examine their progresses. In this paper, we introduce GraphArena, a benchmarking tool designed to evaluate LLMs on real-world graph computational problems. It offers a suite of four polynomial-time tasks (e.g., Shortest Distance) and six NP-complete challenges (e.g., Traveling Salesman Problem). GraphArena features a rigorous evaluation framework that classifies LLM outputs as correct, suboptimal (feasible but not optimal), hallucinatory (properly formatted but infeasible), or missing. Evaluation of over 10 LLMs reveals that even top-performing LLMs struggle with larger, more complex graph problems and exhibit hallucination issues. We further explore four potential solutions to address this issue and improve LLMs on graph computation, including chain-of-thought prompting, instruction tuning, code writing, and scaling test-time compute, each demonstrating unique strengths and limitations. GraphArena complements the existing LLM benchmarks and is open-sourced at https://github.com/squareRoot3/GraphArena.

Applications · Computer Vision

Peimeng Guan, Naveed Iqbal, Mark Davenport, Mudassir Masood

Model-based deep learning methods such as loop unrolling (LU) and deep equilibrium model (DEQ) extensions offer outstanding performance in solving inverse problems (IP). These methods unroll the optimization iterations into a sequence of neural networks that in effect learn a regularization function from data. While these architectures are currently state-of-the-art in numerous applications, their success heavily relies on the accuracy of the forward model. This assumption can be limiting in many physical applications due to model simplifications or uncertainties in the apparatus. To address forward model mismatch, we introduce an untrained forward model residual block within the model-based architecture to match the data consistency in the measurement domain for each instance. We propose two variants in well-known model-based architectures (LU and DEQ) and prove convergence under mild conditions. Our approach offers a unified solution that is less parameter-sensitive, requires no additional data, and enables simultaneous fitting of the forward model and reconstruction in a single pass, benefiting both linear and nonlinear inverse problems. The experiments show significant quality improvement in removing artifacts and preserving details across three distinct applications, encompassing both linear and nonlinear inverse problems. Moreover, we highlight reconstruction effectiveness in intermediate steps and showcase robustness to random initialization of the residual block and a higher number of iterations during evaluation.

Deep Learning · Robustness

Róisín Luo, James McDermott, Colm O'Riordan

Perturbation robustness evaluates the vulnerabilities of models, arising from a variety of perturbations, such as data corruptions and adversarial attacks. Understanding the mechanisms of perturbation robustness is critical for global interpretability. We present a model-agnostic, global mechanistic interpretability method to interpret the perturbation robustness of image models. This research is motivated by two key aspects. First, previous global interpretability works, in tandem with robustness benchmarks, *eg.* mean corruption error (mCE), are not designed to directly interpret the mechanisms of perturbation robustness within image models. Second, we notice that the spectral signal-to-noise ratios (SNR) of perturbed natural images exponentially decay over the frequency. This power-law-like decay implies that: Low-frequency signals are generally more robust than high-frequency signals -- yet high classification accuracy can not be achieved by low-frequency signals alone. By applying Shapley value theory, our method axiomatically quantifies the predictive powers of robust features and non-robust features within an information theory framework. Our method, dubbed as **I-ASIDE** (**I**mage **A**xiomatic **S**pectral **I**mportance **D**ecomposition **E**xplanation), provides a unique insight into model robustness mechanisms. We conduct extensive experiments over a variety of vision models pre-trained on ImageNet, including both convolutional neural networks (*eg.* *AlexNet*, *VGG*, *GoogLeNet/Inception-v1*, *Inception-v3*, *ResNet*, *SqueezeNet*, *RegNet*, *MnasNet*, *MobileNet*, *EfficientNet*, *etc.*) and vision transformers (*eg.* *ViT*, *Swin Transformer*, and *MaxViT*), to show that **I-ASIDE** can not only **measure** the perturbation robustness but also **provide interpretations** of its mechanisms.

Probabilistic Methods · Monte Carlo and Sampling Methods

Junhua Chen, Lorenz Richter, Julius Berner, Denis Blessing, Gerhard Neumann, anima anandkumar

An effective approach for sampling from unnormalized densities is based on the idea of gradually transporting samples from an easy prior to the complicated target distribution. Two popular methods are (1) Sequential Monte Carlo (SMC), where the transport is performed through successive annealed densities via prescribed Markov chains and resampling steps, and (2) recently developed diffusion-basedsampling methods, where a learned dynamical transport is used. Despite the common goal, both approaches have different, often complementary, advantages and drawbacks. The resampling steps in SMC allow focusing on promising regions of the space, often leading to robust performance. While the algorithm enjoys asymptotic guarantees, the lack of flexible, learnable transitions can lead to slow convergence. On the other hand, diffusion-based samplers are learned and can potentially better adapt themselves to the target at hand, yet often suffer from training instabilities. In this work, we present a principled framework for combining SMC with diffusion-based samplers by viewing both methods in continuous time and considering measures on path space. This culminates in the new Sequential Controlled Langevin Diffusion (SCLD) sampling method, which is able to utilize the benefits of both methods and reaches improved performance on multiple benchmark problems, in many cases using only 10% of the training budget of previous diffusion-based samplers.

Peter Holderrieth, Marton Havasi, Jason Yim, Neta Shaul, Itai Gat, Tommi Jaakkola, Brian Karrer, Ricky T. Q. Chen, Yaron Lipman

We introduce Generator Matching, a modality-agnostic framework for generative modeling using arbitrary Markov processes. Generators characterize the infinitesimal evolution of a Markov process, which we leverage for generative modeling in a similar vein to flow matching: we construct conditional generators which generate single data points, then learn to approximate the marginal generator which generates the full data distribution. We show that Generator Matching unifies various generative modeling methods, including diffusion models, flow matching and discrete diffusion models. Furthermore, it expands the design space to new and unexplored Markov processes such as jump processes. Finally, Generator Matching enables the construction of superpositions of Markov generative models and enables the construction of multimodal models in a rigorous manner. We empirically validate our method on image and multimodal generation, e.g. showing that superposition with a jump process improves performance.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Hanling Tian, Yuhang Liu, Mingzhen He, Zhengbao He, Zhehao Huang, Ruikai Yang, Xiaolin Huang

Whether deep neural networks (DNNs) memorize the training data is a fundamental open question in understanding deep learning. A direct way to verify the memorization of DNNs is to reconstruct training data from DNNs’ parameters. Since parameters are gradually determined by data throughout training, characterizing training dynamics is important for reconstruction. Pioneering works rely on the linear training dynamics of shallow NNs with large widths, but cannot be extended to more practical DNNs which have non-linear dynamics. We propose Simulation of training Dynamics (SimuDy) to reconstruct training data from DNNs. Specifically, we simulate the training dynamics by training the model from the initial parameters with a dummy dataset, then optimize this dummy dataset so that the simulated dynamics reach the same final parameters as the true dynamics. By incorporating dummy parameters in the simulated dynamics, SimuDy effectively describes non-linear training dynamics. Experiments demonstrate that SimuDy significantly outperforms previous approaches when handling non-linear training dynamics, and for the first time, most training samples can be reconstructed from a trained ResNet’s parameters.

Probabilistic Methods · Monte Carlo and Sampling Methods

Denis Blessing, Julius Berner, Lorenz Richter, Gerhard Neumann

We provide a general framework for learning diffusion bridges that transport prior to target distributions. It includes existing diffusion models for generative modeling, but also underdamped versions with degenerate diffusion matrices, where the noise only acts in certain dimensions. Extending previous findings, our framework allows to rigorously show that score-matching in the underdamped case is indeed equivalent to maximizing a lower bound on the likelihood. Motivated by superior convergence properties and compatibility with sophisticated numerical integration schemes of underdamped stochastic processes, we propose *underdamped diffusion bridges*, where a general density evolution is learned rather than prescribed by a fixed noising process. We apply our method to the challenging task of sampling from unnormalized densities without access to samples from the target distribution. Across a diverse range of sampling problems, our approach demonstrates state-of-the-art performance, notably outperforming alternative methods, while requiring significantly fewer discretization steps and almost no hyperparameter tuning.

Applications · Genetics, Cell Biology, Health, etc

Tianyu Xie, David Harry Tyensoung Richman, Jiansi Gao, Frederick A Matsen, Cheng Zhang

Learning informative representations of phylogenetic tree structures is essential for analyzing evolutionary relationships. Classical distance-based methods have been widely used to project phylogenetic trees into Euclidean space, but they are often sensitive to the choice of distance metric and may lack sufficient resolution. In this paper, we introduce *phylogenetic variational autoencoders* (PhyloVAEs), an unsupervised learning framework designed for representation learning and generative modeling of tree topologies. Leveraging an efficient encoding mechanism inspired by autoregressive tree topology generation, we develop a deep latent-variable generative model that facilitates fast, parallelized topology generation. PhyloVAE combines this generative model with a collaborative inference model based on learnable topological features, allowing for high-resolution representations of phylogenetic tree samples. Extensive experiments demonstrate PhyloVAE's robust representation learning capabilities and fast generation of phylogenetic tree topologies.

Ekdeep Singh Lubana, Kyogo Kawaguchi, Robert Dick, Hidenori Tanaka

Increase in data, size, or compute can lead to sudden learning of specific capabilities by a neural network---a phenomenon often called "emergence". Beyond scientific understanding, establishing the causal factors underlying such emergent capabilities is crucial to enable risk regulation frameworks for AI. In this work, we seek inspiration from study of emergent properties in other fields and propose a phenomenological definition for the concept in the context of neural networks. Our definition implicates the acquisition of general regularities underlying the data-generating process as a cause of sudden performance growth for specific, narrower tasks. We empirically investigate this definition by proposing an experimental system grounded in a context-sensitive formal language, and find that Transformers trained to perform tasks on top of strings from this language indeed exhibit emergent capabilities. Specifically, we show that once the language's underlying grammar and context-sensitivity inducing regularities are learned by the model, performance on narrower tasks suddenly begins to improve. We then analogize our network's learning dynamics with the process of percolation on a bipartite graph, establishing a formal phase transition model that predicts the shift in the point of emergence observed in our experiments when intervening on the data regularities. Overall, our experimental and theoretical frameworks yield a step towards better defining, characterizing, and predicting emergence in neural networks.

Deep Learning · Generative Models and Autoencoders

Peter Holderrieth, Marton Havasi, Jason Yim, Neta Shaul, Itai Gat, Tommi Jaakkola, Brian Karrer, Ricky T. Q. Chen, Yaron Lipman

We introduce Generator Matching, a modality-agnostic framework for generative modeling using arbitrary Markov processes. Generators characterize the infinitesimal evolution of a Markov process, which we leverage for generative modeling in a similar vein to flow matching: we construct conditional generators which generate single data points, then learn to approximate the marginal generator which generates the full data distribution. We show that Generator Matching unifies various generative modeling methods, including diffusion models, flow matching and discrete diffusion models. Furthermore, it expands the design space to new and unexplored Markov processes such as jump processes. Finally, Generator Matching enables the construction of superpositions of Markov generative models and enables the construction of multimodal models in a rigorous manner. We empirically validate our method on image and multimodal generation, e.g. showing that superposition with a jump process improves performance.

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Ruilin Tong, Yuhang Liu, Javen Qinfeng Shi, Dong Gong

Rehearsal-based continual learning (CL) aims to mitigate catastrophic forgetting by maintaining a subset of samples from previous tasks and replaying them. The rehearsal memory can be naturally constructed as a coreset, designed to form a compact subset that enables training with performance comparable to using the full dataset. The coreset selection task can be formulated as bilevel optimization that solves for the subset to minimize the outer objective of the learning task. Existing methods primarily rely on inefficient probabilistic sampling or local gradient-based scoring to approximate sample importance through an iterative process that can be susceptible to ambiguity or noise. Specifically, non-representative samples like ambiguous or noisy samples are difficult to learn and incur high loss values even when training on the full dataset. However, existing methods relying on local gradient tend to highlight these samples in an attempt to minimize the outer loss, leading to a suboptimal coreset. To enhance coreset selection, especially in CL where high-quality samples are essential, we propose a coreset selection method that measures sample importance using reducible loss (ReL) that quantifies the impact of adding a sample to model performance. By leveraging ReL and a process derived from bilevel optimization, we identify and retain samples that yield the highest performance gain. They are shown to be informative and representative. Furthermore, ReL requires only forward computation, making it significantly more efficient than previous methods. To better apply coreset selection in CL, we extend our method to address key challenges such as task interference, streaming data, and knowledge distillation. Experiments on data summarization and continual learning demonstrate the effectiveness and efficiency of our approach.

Deep Learning · Generative Models and Autoencoders

Sihyun Yu, Sangkyung Kwak, Huiwon Jang, Jongheon Jeong, Jonathan Huang, Jinwoo Shin, Saining Xie

Recent studies have shown that the denoising process in (generative) diffusion models can induce meaningful (discriminative) representations inside the model, though the quality of these representations still lags behind those learned through recent self-supervised learning methods. We argue that one main bottleneck in training large-scale diffusion models for generation lies in effectively learning these representations. Moreover, training can be made easier by incorporating high-quality external visual representations, rather than relying solely on the diffusion models to learn them independently. We study this by introducing a straightforward regularization called REPresentation Alignment (REPA), which aligns the projections of noisy input hidden states in denoising networks with clean image representations obtained from external, pretrained visual encoders. The results are striking: our simple strategy yields significant improvements in both training efficiency and generation quality when applied to popular diffusion and flow-based transformers, such as DiTs and SiTs. For instance, our method can speed up SiT training by over 17.5$\times$, matching the performance (without classifier-free guidance) of a SiT-XL model trained for 7M steps in less than 400K steps. In terms of final generation quality, our approach achieves state-of-the-art results of FID=1.42 using classifier-free guidance with the guidance interval.

Optimization · Large Scale, Parallel and Distributed

Hexu Zhao, Haoyang Weng, Daohan Lu, Ang Li, Jinyang Li, Aurojit Panda, Saining Xie

3D Gaussian Splatting (3DGS) is increasingly popular for 3D reconstruction due to its superior visual quality and rendering speed. However, 3DGS training currently occurs on a single GPU, limiting its ability to handle high-resolution and large-scale 3D reconstruction tasks due to memory constraints. We introduce Grendel, a distributed system designed to partition 3DGS parameters and parallelize computation across multiple GPUs. As each Gaussian affects a small, dynamic subset of rendered pixels, Grendel employs sparse all-to-all communication to transfer the necessary Gaussians to pixel partitions and performs dynamic load balancing. Unlike existing 3DGS systems that train using one camera view image at a time, Grendel supports batched training with multiple views. We explore various optimization hyperparameter scaling strategies and find that a simple sqrt(batch-size) scaling rule is highly effective. Evaluations using large-scale, high-resolution scenes show that Grendel enhances rendering quality by scaling up 3DGS parameters across multiple GPUs. On the 4K ``Rubble'' dataset, we achieve a test PSNR of 27.28 by distributing 40.4 million Gaussians across 16 GPU, compared to a PSNR of 26.28 using 11.2 million Gaussians on a single GPU. Grendel is an open-source project available at: https://github.com/nyu-systems/Grendel-GS

Probabilistic Methods · Everything Else

Adam Fisch, Regina Barzilay, Bracha Laufer-Goldshtein, Tommi Jaakkola

Adjustable hyperparameters of machine learning models typically impact various key trade-offs such as accuracy, fairness, robustness, or inference cost. Our goal in this paper is to find a configuration that adheres to user-specified limits on certain risks while being useful with respect to other conflicting metrics. We solve this by combining Bayesian Optimization (BO) with rigorous risk-controlling procedures, where our core idea is to steer BO towards an efficient testing strategy. Our BO method identifies a set of Pareto optimal configurations residing in a designated region of interest. The resulting candidates are statistically verified, and the best-performing configuration is selected with guaranteed risk levels. We demonstrate the effectiveness of our approach on a range of tasks with multiple desiderata, including low error rates, equitable predictions, handling spurious correlations, managing rate and distortion in generative models, and reducing computational costs.

Mostafa Karimi, Sharmi Banerjee, Tommi Jaakkola, Bella Dubrov, Shang Shang, Ron Benson

The goal of protein design typically involves increasing fitness (extrapolating) beyond what is seen during training (e.g., towards higher stability, stronger binding affinity, etc.). State-of-the-art methods assume that one can safely steer proteins towards such extrapolated regions by learning from pairs alone. We hypothesize that noisy training pairs are not sufficiently informative to capture the fitness gradient and that models learned from pairs specifically may fail to capture three-way relations important for search, e.g., how two alternatives fair relative to a seed. Building on the success of preference alignment models in large language models, we introduce a progressive search method for extrapolative protein design by directly distilling into the model relevant triplet relations. We evaluated our model's performance in designing AAV and GFP proteins and demonstrated that the proposed framework significantly improves effectiveness in extrapolation tasks.

Deep Learning · Robustness

Berken Utku Demirel, Christian Holz

Deep learning models lack shift invariance, making them sensitive to input shifts that cause changes in output. While recent techniques seek to address this for images, our findings show that these approaches fail to provide shift-invariance in time series, where the data generation mechanism is more challenging due to the interaction of low and high frequencies. Worse, they also decrease performance across several tasks. In this paper, we propose a novel differentiable bijective function that maps samples from their high-dimensional data manifold to another manifold of the same dimension, without any dimensional reduction. Our approach guarantees that samples---when subjected to random shifts---are mapped to a unique point in the manifold while preserving all task-relevant information without loss. We theoretically and empirically demonstrate that the proposed transformation guarantees shift-invariance in deep learning models without imposing any limits to the shift. Our experiments on six time series tasks with state-of-the-art methods show that our approach consistently improves the performance while enabling models to achieve complete shift-invariance without modifying or imposing restrictions on the model's topology. The source code is available on GitHub.

Probabilistic Methods · Everything Else

Luca Pinchetti, Chang Qi, Oleh Lokshyn, Cornelius Emde, Amine M'Charrak, Mufeng Tang, Simon Frieder, Bayar Menzat, Gaspard Oliviers, Rafal Bogacz 等

In this work, we tackle the problems of efficiency and scalability for predictive coding networks (PCNs) in machine learning. To do so, we propose a library that focuses on performance and simplicity, and use it to implement a large set of standard benchmarks for the community to use for their experiments. As most works in the field propose their own tasks and architectures, do not compare one against each other, and focus on small-scale tasks, a simple and fast open-source library, and a comprehensive set of benchmarks, would address all of these concerns. Then, we perform extensive tests on such benchmarks using both existing algorithms for PCNs, as well as adaptations of other methods popular in the bio-plausible deep learning community. All of this has allowed us to (i) test architectures much larger than commonly used in the literature, on more complex datasets; (ii) reach new state-of-the-art results in all of the tasks and dataset provided; (iii) clearly highlight what the current limitations of PCNs are, allowing us to state important future research directions. With the hope of galvanizing community efforts towards one of the main open problems in the field, scalability, we will release the code, tests, and benchmarks.

Applications · Neuroscience, Cognitive Science

Hanning Guo, Farah Abdellatif, Yu Fu, N. Shah, Abigail Morrison, Jürgen Dammers

EEG-based connectomes offer a low-cost and portable method to identify brain disorders using deep learning. With the growing interest in model interpretability and transparency, explainable artificial intelligence (XAI) is widely applied to understand the decision of deep learning models. However, most research focuses solely on interpretability analysis based on the insights from XAI, overlooking XAI’s potential to improve model performance. To bridge this gap, we propose a dynamical-system-inspired architecture, XAI guided transformer (XAIguiFormer), where XAI not only provides explanations but also contributes to enhancing the transformer by refining the originally coarse information in self-attention mechanism to capture more relevant dependency relationships. In order not to damage the connectome’s topological structure, the connectome tokenizer treats the single-band graphs as atomic tokens to generate a sequence in the frequency domain. To address the limitations of conventional positional encoding in understanding the frequency and mitigating the individual differences, we integrate frequency and demographic information into tokens via a rotation matrix, resulting in a richly informative representation. Our experiment demonstrates that XAIguiFormer achieves superior performance over all baseline models. In addition, XAIguiFormer provides valuable interpretability through visualization of the frequency band importance. Our code is available at https://github.com/HanningGuo/XAIguiFormer.

Deep Learning · Generative Models and Autoencoders

Erik Bodin, Alexandru Stere, Dragos Margineantu, Carl Ek, Henry Moss

Sampling from generative models has become a crucial tool for applications like data synthesis and augmentation. Diffusion, Flow Matching and Continuous Normalizing Flows have shown effectiveness across various modalities, and rely on latent variables for generation. For experimental design or creative applications that require more control over the generation process, it has become common to manipulate the latent variable directly. However, existing approaches for performing such manipulations (e.g. interpolation or forming low-dimensional representations) only work well in special cases or are network or data-modality specific. We propose Linear combinations of Latent variables (LOL) as a general-purpose method to form linear combinations of latent variables that adhere to the assumptions of the generative model. As LOL is easy to implement and naturally addresses the broader task of forming any linear combinations, e.g. the construction of subspaces of the latent space, LOL dramatically simplifies the creation of expressive low-dimensional representations of high-dimensional objects.