pwc-archive/papers-with-abstracts huggingface dataset:
Comparing the information content of probabilistic representation spaces
Authors: Kieran A. Murphy, Sam Dillavou, Dani S. Bassett
Date: 2024-05-31 00:00:00
Tasks: Clustering, Disentanglement, Ensemble Learning

Probabilistic representation spaces convey information about a dataset, and to understand the effects of factors such as training loss and network architecture, we seek to compare the information content of such spaces. However, most existing methods to compare representation spaces assume representations are points, and neglect the distributional nature of probabilistic representations. Here, instead of building upon point-based measures of comparison, we build upon classic methods from literature on hard clustering. We generalize two information-theoretic methods of comparing hard clustering assignments to be applicable to general probabilistic representation spaces. We then propose a practical method of estimation that is based on fingerprinting a representation space with a sample of the dataset and is applicable when the communicated information is only a handful of bits. With unsupervised disentanglement as a motivating problem, we find information fragments that are repeatedly contained in individual latent dimensions in VAE and InfoGAN ensembles. Then, by comparing the full latent spaces of models, we find highly consistent information content across datasets, methods, and hyperparameters, even though there is often a point during training with substantial variety across repeat runs. Finally, we leverage the differentiability of the proposed method and perform model fusion by synthesizing the information content of multiple weak learners, each incapable of representing the global structure of a dataset. Across the case studies, the direct comparison of information content provides a natural basis for understanding the processing of information.
A-PETE: Adaptive Prototype Explanations of Tree Ensembles
Authors: Jacek Karolczak, Jerzy Stefanowski
Date: 2024-05-31 00:00:00

The need for interpreting machine learning models is addressed through prototype explanations within the context of tree ensembles. An algorithm named Adaptive Prototype Explanations of Tree Ensembles (A-PETE) is proposed to automatise the selection of prototypes for these classifiers. Its unique characteristics is using a specialised distance measure and a modified k-medoid approach. Experiments demonstrated its competitive predictive accuracy with respect to earlier explanation algorithms. It also provides a a sufficient number of prototypes for the purpose of interpreting the random forest classifier.
Beyond Conventional Parametric Modeling: Data-Driven Framework for Estimation and Prediction of Time Activity Curves in Dynamic PET Imaging
Authors: Niloufar Zakariaei, Arman Rahmim, Eldad Haber
Date: 2024-05-31 00:00:00

Dynamic Positron Emission Tomography (dPET) imaging and Time-Activity Curve (TAC) analyses are essential for understanding and quantifying the biodistribution of radiopharmaceuticals over time and space. Traditional compartmental modeling, while foundational, commonly struggles to fully capture the complexities of biological systems, including non-linear dynamics and variability. This study introduces an innovative data-driven neural network-based framework, inspired by Reaction Diffusion systems, designed to address these limitations. Our approach, which adaptively fits TACs from dPET, enables the direct calibration of diffusion coefficients and reaction terms from observed data, offering significant improvements in predictive accuracy and robustness over traditional methods, especially in complex biological scenarios. By more accurately modeling the spatio-temporal dynamics of radiopharmaceuticals, our method advances modeling of pharmacokinetic and pharmacodynamic processes, enabling new possibilities in quantitative nuclear medicine.
Improved Techniques for Optimization-Based Jailbreaking on Large Language Models
Authors: Xiaojun Jia, Tianyu Pang, Chao Du, Yihao Huang, Jindong Gu, Yang Liu, Xiaochun Cao, Min Lin
Date: 2024-05-31 00:00:00
Tasks: Red Teaming

Large language models (LLMs) are being rapidly developed, and a key component of their widespread deployment is their safety-related alignment. Many red-teaming efforts aim to jailbreak LLMs, where among these efforts, the Greedy Coordinate Gradient (GCG) attack's success has led to a growing interest in the study of optimization-based jailbreaking techniques. Although GCG is a significant milestone, its attacking efficiency remains unsatisfactory. In this paper, we present several improved (empirical) techniques for optimization-based jailbreaks like GCG. We first observe that the single target template of "Sure" largely limits the attacking performance of GCG; given this, we propose to apply diverse target templates containing harmful self-suggestion and/or guidance to mislead LLMs. Besides, from the optimization aspects, we propose an automatic multi-coordinate updating strategy in GCG (i.e., adaptively deciding how many tokens to replace in each step) to accelerate convergence, as well as tricks like easy-to-hard initialisation. Then, we combine these improved technologies to develop an efficient jailbreak method, dubbed I-GCG. In our experiments, we evaluate on a series of benchmarks (such as NeurIPS 2023 Red Teaming Track). The results demonstrate that our improved techniques can help GCG outperform state-of-the-art jailbreaking attacks and achieve nearly 100% attack success rate. The code is released at https://github.com/jiaxiaojunQAQ/I-GCG.
G-Transformer for Conditional Average Potential Outcome Estimation over Time
Authors: Konstantin Hess, Dennis Frauen, Valentyn Melnychuk, Stefan Feuerriegel
Date: 2024-05-31 00:00:00
Tasks: Decision Making

Estimating potential outcomes for treatments over time based on observational data is important for personalized decision-making in medicine. Yet, existing neural methods for this task either (1) do not perform proper adjustments for time-varying confounders, or (2) suffer from large estimation variance. In order to address both limitations, we introduce the G-transformer (GT). Our GT is a novel, neural end-to-end model which adjusts for time-varying confounders, and provides low-variance estimation of conditional average potential outcomes (CAPOs) over time. Specifically, our GT is the first neural model to perform regression-based iterative G-computation for CAPOs in the time-varying setting. We evaluate the effectiveness of our GT across various experiments. In sum, this work represents a significant step towards personalized decision-making from electronic health records.
Information limits and Thouless-Anderson-Palmer equations for spiked matrix models with structured noise
Authors: Jean Barbier, Francesco Camilli, Marco Mondelli, Yizhou Xu
Date: 2024-05-31 00:00:00
Tasks: Bayesian Inference

We consider a prototypical problem of Bayesian inference for a structured spiked model: a low-rank signal is corrupted by additive noise. While both information-theoretic and algorithmic limits are well understood when the noise is a Gaussian Wigner matrix, the more realistic case of structured noise still proves to be challenging. To capture the structure while maintaining mathematical tractability, a line of work has focused on rotationally invariant noise. However, existing studies either provide sub-optimal algorithms or are limited to special cases of noise ensembles. In this paper, using tools from statistical physics (replica method) and random matrix theory (generalized spherical integrals) we establish the first characterization of the information-theoretic limits for a noise matrix drawn from a general trace ensemble. Remarkably, our analysis unveils the asymptotic equivalence between the rotationally invariant model and a surrogate Gaussian one. Finally, we show how to saturate the predicted statistical limits using an efficient algorithm inspired by the theory of adaptive Thouless-Anderson-Palmer (TAP) equations.
Communication-Efficient Distributed Deep Learning via Federated Dynamic Averaging
Authors: Michail Theologitis, Georgios Frangias, Georgios Anestis, Vasilis Samoladas, Antonios Deligiannakis
Date: 2024-05-31 00:00:00
Tasks: Deep Learning

The ever-growing volume and decentralized nature of data, coupled with the need to harness it and extract knowledge, have led to the extensive use of distributed deep learning (DDL) techniques for training. These techniques rely on local training performed at distributed nodes using locally collected data, followed by a periodic synchronization process that combines these models to create a unified global model. However, the frequent synchronization of deep learning models, encompassing millions to many billions of parameters, creates a communication bottleneck, severely hindering scalability. Worse yet, DDL algorithms typically waste valuable bandwidth and render themselves less practical in bandwidth-constrained federated settings by relying on overly simplistic, periodic, and rigid synchronization schedules. These inefficiencies make the training process increasingly impractical as they demand excessive time for data communication. To address these shortcomings, we propose Federated Dynamic Averaging (FDA), a communication-efficient DDL strategy that dynamically triggers synchronization based on the value of the model variance. In essence, the costly synchronization step is triggered only if the local models -- initialized from a common global model after each synchronization -- have significantly diverged. This decision is facilitated by the transmission of a small local state from each distributed node. Through extensive experiments across a wide range of learning tasks we demonstrate that FDA reduces communication cost by orders of magnitude, compared to both traditional and cutting-edge communication-efficient algorithms. Additionally, we show that FDA maintains robust performance across diverse data heterogeneity settings.
Bayesian Design Principles for Offline-to-Online Reinforcement Learning
Authors: Hao Hu, Yiqin Yang, Jianing Ye, Chengjie WU, Ziqing Mai, Yujing Hu, Tangjie Lv, Changjie Fan, Qianchuan Zhao, Chongjie Zhang
Date: 2024-05-31 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Offline reinforcement learning (RL) is crucial for real-world applications where exploration can be costly or unsafe. However, offline learned policies are often suboptimal, and further online fine-tuning is required. In this paper, we tackle the fundamental dilemma of offline-to-online fine-tuning: if the agent remains pessimistic, it may fail to learn a better policy, while if it becomes optimistic directly, performance may suffer from a sudden drop. We show that Bayesian design principles are crucial in solving such a dilemma. Instead of adopting optimistic or pessimistic policies, the agent should act in a way that matches its belief in optimal policies. Such a probability-matching agent can avoid a sudden performance drop while still being guaranteed to find the optimal policy. Based on our theoretical findings, we introduce a novel algorithm that outperforms existing methods on various benchmarks, demonstrating the efficacy of our approach. Overall, the proposed approach provides a new perspective on offline-to-online RL that has the potential to enable more effective learning from offline data.
LCQ: Low-Rank Codebook based Quantization for Large Language Models
Authors: Wen-Pu Cai, Wu-Jun Li
Date: 2024-05-31 00:00:00
Tasks: Model Compression, Quantization

Large language models~(LLMs) have recently demonstrated promising performance in many tasks. However, the high storage and computational cost of LLMs has become a challenge for deploying LLMs. Weight quantization has been widely used for model compression, which can reduce both storage and computational cost. Most existing weight quantization methods for LLMs use a rank-one codebook for quantization, which results in substantial accuracy loss when the compression ratio is high. In this paper, we propose a novel weight quantization method, called low-rank codebook based quantization~(LCQ), for LLMs. LCQ adopts a low-rank codebook, the rank of which can be larger than one, for quantization. Experiments show that LCQ can achieve better accuracy than existing methods with a negligibly extra storage cost.
PUAL: A Classifier on Trifurcate Positive-Unlabeled Data
Authors: Xiaoke Wang, Xiaochen Yang, Rui Zhu, Jing-Hao Xue
Date: 2024-05-31 00:00:00

Positive-unlabeled (PU) learning aims to train a classifier using the data containing only labeled-positive instances and unlabeled instances. However, existing PU learning methods are generally hard to achieve satisfactory performance on trifurcate data, where the positive instances distribute on both sides of the negative instances. To address this issue, firstly we propose a PU classifier with asymmetric loss (PUAL), by introducing a structure of asymmetric loss on positive instances into the objective function of the global and local learning classifier. Then we develop a kernel-based algorithm to enable PUAL to obtain non-linear decision boundary. We show that, through experiments on both simulated and real-world datasets, PUAL can achieve satisfactory classification on trifurcate data.
Aligning Multiclass Neural Network Classifier Criterion with Task Performance via $F_β$-Score
Authors: Nathan Tsoi, Deyuan Li, Taesoo Daniel Lee, Marynel Vázquez
Date: 2024-05-31 00:00:00
Tasks: Binary Classification

Multiclass neural network classifiers are typically trained using cross-entropy loss. Following training, the performance of this same neural network is evaluated using an application-specific metric based on the multiclass confusion matrix, such as the Macro $F_\beta$-Score. It is questionable whether the use of cross-entropy will yield a classifier that aligns with the intended application-specific performance criteria, particularly in scenarios where there is a need to emphasize one aspect of classifier performance. For example, if greater precision is preferred over recall, the $\beta$ value in the $F_\beta$ evaluation metric can be adjusted accordingly, but the cross-entropy objective remains unaware of this preference during training. We propose a method that addresses this training-evaluation gap for multiclass neural network classifiers such that users can train these models informed by the desired final $F_\beta$-Score. Following prior work in binary classification, we utilize the concepts of the soft-set confusion matrices and a piecewise-linear approximation of the Heaviside step function. Our method extends the $2 \times 2$ binary soft-set confusion matrix to a multiclass $d \times d$ confusion matrix and proposes dynamic adaptation of the threshold value $\tau$, which parameterizes the piecewise-linear Heaviside approximation during run-time. We present a theoretical analysis that shows that our method can be used to optimize for a soft-set based approximation of Macro-$F_\beta$ that is a consistent estimator of Macro-$F_\beta$, and our extensive experiments show the practical effectiveness of our approach.
Concentration Bounds for Optimized Certainty Equivalent Risk Estimation
Authors: Ayon Ghosh, L. A. Prashanth, Krishna Jagannathan
Date: 2024-05-31 00:00:00

We consider the problem of estimating the Optimized Certainty Equivalent (OCE) risk from independent and identically distributed (i.i.d.) samples. For the classic sample average approximation (SAA) of OCE, we derive mean-squared error as well as concentration bounds (assuming sub-Gaussianity). Further, we analyze an efficient stochastic approximation-based OCE estimator, and derive finite sample bounds for the same. To show the applicability of our bounds, we consider a risk-aware bandit problem, with OCE as the risk. For this problem, we derive bound on the probability of mis-identification. Finally, we conduct numerical experiments to validate the theoretical findings.
Learning to Estimate System Specifications in Linear Temporal Logic using Transformers and Mamba
Authors: İlker Işık, Ebru Aydin Gol, Ramazan Gokberk Cinbis
Date: 2024-05-31 00:00:00
Tasks: Decoder, Mamba

Temporal logic is a framework for representing and reasoning about propositions that evolve over time. It is commonly used for specifying requirements in various domains, including hardware and software systems, as well as robotics. Specification mining or formula generation involves extracting temporal logic formulae from system traces and has numerous applications, such as detecting bugs and improving interpretability. Although there has been a surge of deep learning-based methods for temporal logic satisfiability checking in recent years, the specification mining literature has been lagging behind in adopting deep learning methods despite their many advantages, such as scalability. In this paper, we introduce autoregressive models that can generate linear temporal logic formulae from traces, towards addressing the specification mining problem. We propose multiple architectures for this task: transformer encoder-decoder, decoder-only transformer, and Mamba, which is an emerging alternative to transformer models. Additionally, we devise a metric for quantifying the distinctiveness of the generated formulae and a straightforward algorithm to enforce the syntax constraints. Our experiments show that the proposed architectures yield promising results, generating correct and distinct formulae at a fraction of the compute cost needed for the combinatorial baseline.
VENI, VINDy, VICI: a variational reduced-order modeling framework with uncertainty quantification
Authors: Paolo Conti, Jonas Kneifl, Andrea Manzoni, Attilio Frangi, Jörg Fehr, Steven L. Brunton, J. Nathan Kutz
Date: 2024-05-31 00:00:00
Tasks: Dimensionality Reduction, Uncertainty Quantification, Variational Inference

The simulation of many complex phenomena in engineering and science requires solving expensive, high-dimensional systems of partial differential equations (PDEs). To circumvent this, reduced-order models (ROMs) have been developed to speed up computations. However, when governing equations are unknown or partially known, typically ROMs lack interpretability and reliability of the predicted solutions. In this work we present a data-driven, non-intrusive framework for building ROMs where the latent variables and dynamics are identified in an interpretable manner and uncertainty is quantified. Starting from a limited amount of high-dimensional, noisy data the proposed framework constructs an efficient ROM by leveraging variational autoencoders for dimensionality reduction along with a newly introduced, variational version of sparse identification of nonlinear dynamics (SINDy), which we refer to as Variational Identification of Nonlinear Dynamics (VINDy). In detail, the method consists of Variational Encoding of Noisy Inputs (VENI) to identify the distribution of reduced coordinates. Simultaneously, we learn the distribution of the coefficients of a pre-determined set of candidate functions by VINDy. Once trained offline, the identified model can be queried for new parameter instances and new initial conditions to compute the corresponding full-time solutions. The probabilistic setup enables uncertainty quantification as the online testing consists of Variational Inference naturally providing Certainty Intervals (VICI). In this work we showcase the effectiveness of the newly proposed VINDy method in identifying interpretable and accurate dynamical system for the R\"ossler system with different noise intensities and sources. Then the performance of the overall method - named VENI, VINDy, VICI - is tested on PDE benchmarks including structural mechanics and fluid dynamics.
Sheaf HyperNetworks for Personalized Federated Learning
Authors: Bao Nguyen, Lorenzo Sani, Xinchi Qiu, Pietro Liò, Nicholas D. Lane
Date: 2024-05-31 00:00:00
Tasks: Federated Learning, Molecular Property Prediction, Multi-class Classification, Neural Architecture Search, Personalized Federated Learning, Property Prediction, Relation, Weather Forecasting

Graph hypernetworks (GHNs), constructed by combining graph neural networks (GNNs) with hypernetworks (HNs), leverage relational data across various domains such as neural architecture search, molecular property prediction and federated learning. Despite GNNs and HNs being individually successful, we show that GHNs present problems compromising their performance, such as over-smoothing and heterophily. Moreover, we cannot apply GHNs directly to personalized federated learning (PFL) scenarios, where a priori client relation graph may be absent, private, or inaccessible. To mitigate these limitations in the context of PFL, we propose a novel class of HNs, sheaf hypernetworks (SHNs), which combine cellular sheaf theory with HNs to improve parameter sharing for PFL. We thoroughly evaluate SHNs across diverse PFL tasks, including multi-class classification, traffic and weather forecasting. Additionally, we provide a methodology for constructing client relation graphs in scenarios where such graphs are unavailable. We show that SHNs consistently outperform existing PFL solutions in complex non-IID scenarios. While the baselines' performance fluctuates depending on the task, SHNs show improvements of up to 2.7% in accuracy and 5.3% in lower mean squared error over the best-performing baseline.
Flow matching achieves almost minimax optimal convergence
Authors: Kenji Fukumizu, Taiji Suzuki, Noboru Isobe, Kazusato Oko, Masanori Koyama
Date: 2024-05-31 00:00:00

Flow matching (FM) has gained significant attention as a simulation-free generative model. Unlike diffusion models, which are based on stochastic differential equations, FM employs a simpler approach by solving an ordinary differential equation with an initial condition from a normal distribution, thus streamlining the sample generation process. This paper discusses the convergence properties of FM for large sample size under the $p$-Wasserstein distance, a measure of distributional discrepancy. We establish that FM can achieve an almost minimax optimal convergence rate for $1 \leq p \leq 2$, presenting the first theoretical evidence that FM can reach convergence rates comparable to those of diffusion models. Our analysis extends existing frameworks by examining a broader class of mean and variance functions for the vector fields and identifies specific conditions necessary to attain almost optimal rates.