pwc-archive/papers-with-abstracts huggingface dataset:
Probing the Latent Hierarchical Structure of Data via Diffusion Models
Authors: Antonio Sclocchi, Alessandro Favero, Noam Itzhak Levi, Matthieu Wyart
Date: 2024-10-17 00:00:00

High-dimensional data must be highly structured to be learnable. Although the compositional and hierarchical nature of data is often put forward to explain learnability, quantitative measurements establishing these properties are scarce. Likewise, accessing the latent variables underlying such a data structure remains a challenge. In this work, we show that forward-backward experiments in diffusion-based models, where data is noised and then denoised to generate new samples, are a promising tool to probe the latent structure of data. We predict in simple hierarchical models that, in this process, changes in data occur by correlated chunks, with a length scale that diverges at a noise level where a phase transition is known to take place. Remarkably, we confirm this prediction in both text and image datasets using state-of-the-art diffusion models. Our results show how latent variable changes manifest in the data and establish how to measure these effects in real data using diffusion models.
GDeR: Safeguarding Efficiency, Balancing, and Robustness via Prototypical Graph Pruning
Authors: Guibin Zhang, Haonan Dong, Yuchen Zhang, ZHIXUN LI, Dingshuo Chen, Kai Wang, Tianlong Chen, Yuxuan Liang, Dawei Cheng, Kun Wang
Date: 2024-10-17 00:00:00
Tasks: Graph Embedding

Training high-quality deep models necessitates vast amounts of data, resulting in overwhelming computational and memory demands. Recently, data pruning, distillation, and coreset selection have been developed to streamline data volume by retaining, synthesizing, or selecting a small yet informative subset from the full set. Among these methods, data pruning incurs the least additional training cost and offers the most practical acceleration benefits. However, it is the most vulnerable, often suffering significant performance degradation with imbalanced or biased data schema, thus raising concerns about its accuracy and reliability in on-device deployment. Therefore, there is a looming need for a new data pruning paradigm that maintains the efficiency of previous practices while ensuring balance and robustness. Unlike the fields of computer vision and natural language processing, where mature solutions have been developed to address these issues, graph neural networks (GNNs) continue to struggle with increasingly large-scale, imbalanced, and noisy datasets, lacking a unified dataset pruning solution. To achieve this, we introduce a novel dynamic soft-pruning method, GDeR, designed to update the training ``basket'' during the process using trainable prototypes. GDeR first constructs a well-modeled graph embedding hypersphere and then samples \textit{representative, balanced, and unbiased subsets} from this embedding space, which achieves the goal we called Graph Training Debugging. Extensive experiments on five datasets across three GNN backbones, demonstrate that GDeR (I) achieves or surpasses the performance of the full dataset with 30%~50% fewer training samples, (II) attains up to a 2.81x lossless training speedup, and (III) outperforms state-of-the-art pruning methods in imbalanced training and noisy training scenarios by 0.3%~4.3% and 3.6%~7.8%, respectively.
Supervised Kernel Thinning
Authors: Albert Gong, Kyuseong Choi, Raaz Dwivedi
Date: 2024-10-17 00:00:00
Tasks: Computational Efficiency, regression, Uncertainty Quantification

The kernel thinning algorithm of Dwivedi & Mackey (2024) provides a better-than-i.i.d. compression of a generic set of points. By generating high-fidelity coresets of size significantly smaller than the input points, KT is known to speed up unsupervised tasks like Monte Carlo integration, uncertainty quantification, and non-parametric hypothesis testing, with minimal loss in statistical accuracy. In this work, we generalize the KT algorithm to speed up supervised learning problems involving kernel methods. Specifically, we combine two classical algorithms--Nadaraya-Watson (NW) regression or kernel smoothing, and kernel ridge regression (KRR)--with KT to provide a quadratic speed-up in both training and inference times. We show how distribution compression with KT in each setting reduces to constructing an appropriate kernel, and introduce the Kernel-Thinned NW and Kernel-Thinned KRR estimators. We prove that KT-based regression estimators enjoy significantly superior computational efficiency over the full-data estimators and improved statistical efficiency over i.i.d. subsampling of the training data. En route, we also provide a novel multiplicative error guarantee for compressing with KT. We validate our design choices with both simulations and real data experiments.
Theory on Score-Mismatched Diffusion Models and Zero-Shot Conditional Samplers
Authors: Yuchen Liang, Peizhong Ju, Yingbin Liang, Ness Shroff
Date: 2024-10-17 00:00:00
Tasks: Denoising

The denoising diffusion model has recently emerged as a powerful generative technique, capable of transforming noise into meaningful data. While theoretical convergence guarantees for diffusion models are well established when the target distribution aligns with the training distribution, practical scenarios often present mismatches. One common case is in the zero-shot conditional diffusion sampling, where the target conditional distribution is different from the (unconditional) training distribution. These score-mismatched diffusion models remain largely unexplored from a theoretical perspective. In this paper, we present the first performance guarantee with explicit dimensional dependencies for general score-mismatched diffusion samplers, focusing on target distributions with finite second moments. We show that score mismatches result in an asymptotic distributional bias between the target and sampling distributions, proportional to the accumulated mismatch between the target and training distributions. This result can be directly applied to zero-shot conditional samplers for any conditional model, irrespective of measurement noise. Interestingly, the derived convergence upper bound offers useful guidance for designing a novel bias-optimal zero-shot sampler in linear conditional models that minimizes the asymptotic bias. For such bias-optimal samplers, we further establish convergence guarantees with explicit dependencies on dimension and conditioning, applied to several interesting target distributions, including those with bounded support and Gaussian mixtures. Our findings are supported by numerical studies.
Single-Timescale Multi-Sequence Stochastic Approximation Without Fixed Point Smoothness: Theories and Applications
Authors: Yue Huang, Zhaoxian Wu, Shiqian Ma, Qing Ling
Date: 2024-10-17 00:00:00
Tasks: Bilevel Optimization

Stochastic approximation (SA) that involves multiple coupled sequences, known as multiple-sequence SA (MSSA), finds diverse applications in the fields of signal processing and machine learning. However, existing theoretical understandings {of} MSSA are limited: the multi-timescale analysis implies a slow convergence rate, whereas the single-timescale analysis relies on a stringent fixed point smoothness assumption. This paper establishes tighter single-timescale analysis for MSSA, without assuming smoothness of the fixed points. Our theoretical findings reveal that, when all involved operators are strongly monotone, MSSA converges at a rate of $\tilde{\mathcal{O}}(K^{-1})$, where $K$ denotes the total number of iterations. In addition, when all involved operators are strongly monotone except for the main one, MSSA converges at a rate of $\mathcal{O}(K^{-\frac{1}{2}})$. These theoretical findings align with those established for single-sequence SA. Applying these theoretical findings to bilevel optimization and communication-efficient distributed learning offers relaxed assumptions and/or simpler algorithms with performance guarantees, as validated by numerical experiments.
Improved Convergence Rate for Diffusion Probabilistic Models
Authors: Gen Li, Yuchen Jiao
Date: 2024-10-17 00:00:00

Score-based diffusion models have achieved remarkable empirical performance in the field of machine learning and artificial intelligence for their ability to generate high-quality new data instances from complex distributions. Improving our understanding of diffusion models, including mainly convergence analysis for such models, has attracted a lot of interests. Despite a lot of theoretical attempts, there still exists significant gap between theory and practice. Towards to close this gap, we establish an iteration complexity at the order of $d^{1/3}\varepsilon^{-2/3}$, which is better than $d^{5/12}\varepsilon^{-1}$, the best known complexity achieved before our work. This convergence analysis is based on a randomized midpoint method, which is first proposed for log-concave sampling (Shen and Lee, 2019), and then extended to diffusion models by Gupta et al. (2024). Our theory accommodates $\varepsilon$-accurate score estimates, and does not require log-concavity on the target distribution. Moreover, the algorithm can also be parallelized to run in only $O(\log^2(d/\varepsilon))$ parallel rounds in a similar way to prior works.
Generative Conformal Prediction with Vectorized Non-Conformity Scores
Authors: Minxing Zheng, Shixiang Zhu
Date: 2024-10-17 00:00:00
Tasks: Autonomous Driving, Conformal Prediction, Decision Making, Medical Diagnosis, Prediction, Uncertainty Quantification, valid

Conformal prediction (CP) provides model-agnostic uncertainty quantification with guaranteed coverage, but conventional methods often produce overly conservative uncertainty sets, especially in multi-dimensional settings. This limitation arises from simplistic non-conformity scores that rely solely on prediction error, failing to capture the prediction error distribution's complexity. To address this, we propose a generative conformal prediction framework with vectorized non-conformity scores, leveraging a generative model to sample multiple predictions from the fitted data distribution. By computing non-conformity scores across these samples and estimating empirical quantiles at different density levels, we construct adaptive uncertainty sets using density-ranked uncertainty balls. This approach enables more precise uncertainty allocation -- yielding larger prediction sets in high-confidence regions and smaller or excluded sets in low-confidence regions -- enhancing both flexibility and efficiency. We establish theoretical guarantees for statistical validity and demonstrate through extensive numerical experiments that our method outperforms state-of-the-art techniques on synthetic and real-world datasets.
Reducing the Transformer Architecture to a Minimum
Authors: Bernhard Bermeitinger, Tomas Hrycej, Massimo Pavone, Julianus Kath, Siegfried Handschuh
Date: 2024-10-17 00:00:00

Transformers are a widespread and successful model architecture, particularly in Natural Language Processing (NLP) and Computer Vision (CV). The essential innovation of this architecture is the Attention Mechanism, which solves the problem of extracting relevant context information from long sequences in NLP and realistic scenes in CV. A classical neural network component, a Multi-Layer Perceptron (MLP), complements the attention mechanism. Its necessity is frequently justified by its capability of modeling nonlinear relationships. However, the attention mechanism itself is nonlinear through its internal use of similarity measures. A possible hypothesis is that this nonlinearity is sufficient for modeling typical application problems. As the MLPs usually contain the most trainable parameters of the whole model, their omission would substantially reduce the parameter set size. Further components can also be reorganized to reduce the number of parameters. Under some conditions, query and key matrices can be collapsed into a single matrix of the same size. The same is true about value and projection matrices, which can also be omitted without eliminating the substance of the attention mechanism. Initially, the similarity measure was defined asymmetrically, with peculiar properties such as that a token is possibly dissimilar to itself. A possible symmetric definition requires only half of the parameters. We have laid the groundwork by testing widespread CV benchmarks: MNIST and CIFAR-10. The tests have shown that simplified transformer architectures (a) without MLP, (b) with collapsed matrices, and (c) symmetric similarity matrices exhibit similar performance as the original architecture, saving up to 90% of parameters without hurting the classification performance.
Generation through the lens of learning theory
Authors: Jiaxun Li, Vinod Raman, Ambuj Tewari
Date: 2024-10-17 00:00:00
Tasks: Language Identification, Learning Theory

We study generation through the lens of statistical learning theory. First, we abstract and formalize the results of Gold [1967], Angluin [1979], Angluin [1980] and Kleinberg and Mullainathan [2024] in terms of a binary hypothesis class defined over an abstract example space. Then, we extend the notion of "generation" from Kleinberg and Mullainathan [2024] to two new settings, we call "uniform" and "non-uniform" generation, and provide a characterization of which hypothesis classes are uniformly and non-uniformly generatable. As is standard in learning theory, our characterizations are in terms of the finiteness of a new combinatorial dimension termed the Closure dimension. By doing so, we are able to compare generatability with predictability (captured via PAC and online learnability) and show that these two properties of hypothesis classes are incompatible -- there are classes that are generatable but not predictable and vice versa. Finally, we extend our results to capture prompted generation and give a complete characterization of which classes are prompt generatable, generalizing some of the work by Kleinberg and Mullainathan [2024].
CrystalX: Ultra-Precision Crystal Structure Resolution and Error Correction Using Deep Learning
Authors: Kaipeng Zheng, Weiran Huang, Wanli Ouyang, Han-sen Zhong, Yuqiang Li
Date: 2024-10-17 00:00:00

Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of the intricacies of the accompanying software, posing a significant challenge in meeting the rigorous daily demands. For the first time, we confront this challenge head-on by harnessing the power of deep learning for ultra-precise structural analysis at the full-atom level. To validate the performance of the model, named CrystalX, we employed a vast dataset comprising over 50,000 X-ray diffraction measurements derived from authentic experiments, demonstrating performance that is commensurate with human experts and adept at deciphering intricate geometric patterns. Remarkably, CrystalX revealed that even peer-reviewed publications can harbor errors that are stealthy to human scrutiny, yet CrystalX adeptly rectifies them. This deep learning model revolutionizes the time frame for crystal structure analysis, slashing it down to seconds. It has already been successfully applied in the structure analysis of newly discovered compounds in the latest research without human intervention. Overall, CrystalX marks the beginning of a new era in automating routine structural analysis within self-driving laboratories.
On-device Federated Learning in Smartphones for Detecting Depression from Reddit Posts
Authors: Mustofa Ahmed, Abdul Muntakim, Nawrin Tabassum, Mohammad Asifur Rahim, Faisal Muhammad Shah
Date: 2024-10-17 00:00:00
Tasks: Depression Detection, Federated Learning

Depression detection using deep learning models has been widely explored in previous studies, especially due to the large amounts of data available from social media posts. These posts provide valuable information about individuals' mental health conditions and can be leveraged to train models and identify patterns in the data. However, distributed learning approaches have not been extensively explored in this domain. In this study, we adopt Federated Learning (FL) to facilitate decentralized training on smartphones while protecting user data privacy. We train three neural network architectures--GRU, RNN, and LSTM on Reddit posts to detect signs of depression and evaluate their performance under heterogeneous FL settings. To optimize the training process, we leverage a common tokenizer across all client devices, which reduces the computational load. Additionally, we analyze resource consumption and communication costs on smartphones to assess their impact in a real-world FL environment. Our experimental results demonstrate that the federated models achieve comparable performance to the centralized models. This study highlights the potential of FL for decentralized mental health prediction by providing a secure and efficient model training process on edge devices.
Online Learning for Function Placement in Serverless Computing
Authors: Wei Huang, Richard Combes, Andrea Araldo, Hind Castel-Taleb, Badii Jouaber
Date: 2024-10-17 00:00:00
Tasks: Multi-Armed Bandits

We study the placement of virtual functions aimed at minimizing the cost. We propose a novel algorithm, using ideas based on multi-armed bandits. We prove that these algorithms learn the optimal placement policy rapidly, and their regret grows at a rate at most $O( N M \sqrt{T\ln T} )$ while respecting the feasibility constraints with high probability, where $T$ is total time slots, $M$ is the number of classes of function and $N$ is the number of computation nodes. We show through numerical experiments that the proposed algorithm both has good practical performance and modest computational complexity. We propose an acceleration technique that allows the algorithm to achieve good performance also in large networks where computational power is limited. Our experiments are fully reproducible, and the code is publicly available.
Ab Initio Nonparametric Variable Selection for Scalable Symbolic Regression with Large $p$
Authors: Shengbin Ye, Meng Li
Date: 2024-10-17 00:00:00
Tasks: Benchmarking, regression, Symbolic Regression, Variable Selection

Symbolic regression (SR) is a powerful technique for discovering symbolic expressions that characterize nonlinear relationships in data, gaining increasing attention for its interpretability, compactness, and robustness. However, existing SR methods do not scale to datasets with a large number of input variables (referred to as extreme-scale SR), which is common in modern scientific applications. This ``large $p$'' setting, often accompanied by measurement error, leads to slow performance of SR methods and overly complex expressions that are difficult to interpret. To address this scalability challenge, we propose a method called PAN+SR, which combines a key idea of ab initio nonparametric variable selection with SR to efficiently pre-screen large input spaces and reduce search complexity while maintaining accuracy. The use of nonparametric methods eliminates model misspecification, supporting a strategy called parametric-assisted nonparametric (PAN). We also extend SRBench, an open-source benchmarking platform, by incorporating high-dimensional regression problems with various signal-to-noise ratios. Our results demonstrate that PAN+SR consistently enhances the performance of 19 contemporary SR methods, enabling several to achieve state-of-the-art performance on these challenging datasets.
Automated Model Discovery for Tensional Homeostasis: Constitutive Machine Learning in Growth and Remodeling
Authors: Hagen Holthusen, Tim Brepols, Kevin Linka, Ellen Kuhl
Date: 2024-10-17 00:00:00
Tasks: Model Discovery

Soft biological tissues exhibit a tendency to maintain a preferred state of tensile stress, known as tensional homeostasis, which is restored even after external mechanical stimuli. This macroscopic behavior can be described using the theory of kinematic growth, where the deformation gradient is multiplicatively decomposed into an elastic part and a part related to growth and remodeling. Recently, the concept of homeostatic surfaces was introduced to define the state of homeostasis and the evolution equations for inelastic deformations. However, identifying the optimal model and material parameters to accurately capture the macroscopic behavior of inelastic materials can only be accomplished with significant expertise, is often time-consuming, and prone to error, regardless of the specific inelastic phenomenon. To address this challenge, built-in physics machine learning algorithms offer significant potential. In this work, we extend our inelastic Constitutive Artificial Neural Networks (iCANNs) by incorporating kinematic growth and homeostatic surfaces to discover the scalar model equations, namely the Helmholtz free energy and the pseudo potential. The latter describes the state of homeostasis in a smeared sense. We evaluate the ability of the proposed network to learn from experimentally obtained tissue equivalent data at the material point level, assess its predictive accuracy beyond the training regime, and discuss its current limitations when applied at the structural level. Our source code, data, examples, and an implementation of the corresponding material subroutine are made accessible to the public at https://doi.org/10.5281/zenodo.13946282.
All models are wrong, some are useful: Model Selection with Limited Labels
Authors: Patrik Okanovic, Andreas Kirsch, Jannes Kasper, Torsten Hoefler, Andreas Krause, Nezihe Merve Gürel
Date: 2024-10-17 00:00:00
Tasks: All, Model Selection, Self-Supervised Learning

We introduce MODEL SELECTOR, a framework for label-efficient selection of pretrained classifiers. Given a pool of unlabeled target data, MODEL SELECTOR samples a small subset of highly informative examples for labeling, in order to efficiently identify the best pretrained model for deployment on this target dataset. Through extensive experiments, we demonstrate that MODEL SELECTOR drastically reduces the need for labeled data while consistently picking the best or near-best performing model. Across 18 model collections on 16 different datasets, comprising over 1,500 pretrained models, MODEL SELECTOR reduces the labeling cost by up to 94.15% to identify the best model compared to the cost of the strongest baseline. Our results further highlight the robustness of MODEL SELECTOR in model selection, as it reduces the labeling cost by up to 72.41% when selecting a near-best model, whose accuracy is only within 1% of the best model.
Transformer-Based Approaches for Sensor-Based Human Activity Recognition: Opportunities and Challenges
Authors: Clayton Souza Leite, Henry Mauranen, Aziza Zhanabatyrova, Yu Xiao
Date: 2024-10-17 00:00:00
Tasks: Activity Recognition, Human Activity Recognition

Transformers have excelled in natural language processing and computer vision, paving their way to sensor-based Human Activity Recognition (HAR). Previous studies show that transformers outperform their counterparts exclusively when they harness abundant data or employ compute-intensive optimization algorithms. However, neither of these scenarios is viable in sensor-based HAR due to the scarcity of data in this field and the frequent need to perform training and inference on resource-constrained devices. Our extensive investigation into various implementations of transformer-based versus non-transformer-based HAR using wearable sensors, encompassing more than 500 experiments, corroborates these concerns. We observe that transformer-based solutions pose higher computational demands, consistently yield inferior performance, and experience significant performance degradation when quantized to accommodate resource-constrained devices. Additionally, transformers demonstrate lower robustness to adversarial attacks, posing a potential threat to user trust in HAR.