pwc-archive/papers-with-abstracts huggingface dataset:
Towards structure-preserving quantum encodings
Authors: Arthur J. Parzygnat, Tai-Danae Bradley, Andrew Vlasic, Anh Pham
Date: 2024-12-23 00:00:00
Tasks: Metric Learning, Quantum Machine Learning, Topological Data Analysis

Harnessing the potential computational advantage of quantum computers for machine learning tasks relies on the uploading of classical data onto quantum computers through what are commonly referred to as quantum encodings. The choice of such encodings may vary substantially from one task to another, and there exist only a few cases where structure has provided insight into their design and implementation, such as symmetry in geometric quantum learning. Here, we propose the perspective that category theory offers a natural mathematical framework for analyzing encodings that respect structure inherent in datasets and learning tasks. We illustrate this with pedagogical examples, which include geometric quantum machine learning, quantum metric learning, topological data analysis, and more. Moreover, our perspective provides a language in which to ask meaningful and mathematically precise questions for the design of quantum encodings and circuits for quantum machine learning tasks.
ResearchTown: Simulator of Human Research Community
Authors: Haofei Yu, Zhaochen Hong, Zirui Cheng, Kunlun Zhu, Keyang Xuan, Jinwei Yao, Tao Feng, Jiaxuan You
Date: 2024-12-23 00:00:00

Large Language Models (LLMs) have demonstrated remarkable potential in scientific domains, yet a fundamental question remains unanswered: Can we simulate human research communities with LLMs? Addressing this question can deepen our understanding of the processes behind idea brainstorming and inspire the automatic discovery of novel scientific insights. In this work, we propose ResearchTown, a multi-agent framework for research community simulation. Within this framework, the human research community is simplified and modeled as an agent-data graph, where researchers and papers are represented as agent-type and data-type nodes, respectively, and connected based on their collaboration relationships. We also introduce TextGNN, a text-based inference framework that models various research activities (e.g., paper reading, paper writing, and review writing) as special forms of a unified message-passing process on the agent-data graph. To evaluate the quality of the research simulation, we present ResearchBench, a benchmark that uses a node-masking prediction task for scalable and objective assessment based on similarity. Our experiments reveal three key findings: (1) ResearchTown can provide a realistic simulation of collaborative research activities, including paper writing and review writing; (2) ResearchTown can maintain robust simulation with multiple researchers and diverse papers; (3) ResearchTown can generate interdisciplinary research ideas that potentially inspire novel research directions.
HyperQ-Opt: Q-learning for Hyperparameter Optimization
Authors: Md. Tarek Hasan
Date: 2024-12-23 00:00:00
Tasks: Bayesian Optimization, Hyperparameter Optimization, Q-Learning, reinforcement-learning, Reinforcement Learning, Sequential Decision Making

Hyperparameter optimization (HPO) is critical for enhancing the performance of machine learning models, yet it often involves a computationally intensive search across a large parameter space. Traditional approaches such as Grid Search and Random Search suffer from inefficiency and limited scalability, while surrogate models like Sequential Model-based Bayesian Optimization (SMBO) rely heavily on heuristic predictions that can lead to suboptimal results. This paper presents a novel perspective on HPO by formulating it as a sequential decision-making problem and leveraging Q-learning, a reinforcement learning technique, to optimize hyperparameters. The study explores the works of H.S. Jomaa et al. and Qi et al., which model HPO as a Markov Decision Process (MDP) and utilize Q-learning to iteratively refine hyperparameter settings. The approaches are evaluated for their ability to find optimal or near-optimal configurations within a limited number of trials, demonstrating the potential of reinforcement learning to outperform conventional methods. Additionally, this paper identifies research gaps in existing formulations, including the limitations of discrete search spaces and reliance on heuristic policies, and suggests avenues for future exploration. By shifting the paradigm toward policy-based optimization, this work contributes to advancing HPO methods for scalable and efficient machine learning applications.
The Superposition of Diffusion Models Using the Itô Density Estimator
Authors: Marta Skreta, Lazar Atanackovic, Avishek Joey Bose, Alexander Tong, Kirill Neklyudov
Date: 2024-12-23 00:00:00

The Cambrian explosion of easily accessible pre-trained diffusion models suggests a demand for methods that combine multiple different pre-trained diffusion models without incurring the significant computational burden of re-training a larger combined model. In this paper, we cast the problem of combining multiple pre-trained diffusion models at the generation stage under a novel proposed framework termed superposition. Theoretically, we derive superposition from rigorous first principles stemming from the celebrated continuity equation and design two novel algorithms tailor-made for combining diffusion models in SuperDiff. SuperDiff leverages a new scalable It\^o density estimator for the log likelihood of the diffusion SDE which incurs no additional overhead compared to the well-known Hutchinson's estimator needed for divergence calculations. We demonstrate that SuperDiff is scalable to large pre-trained diffusion models as superposition is performed solely through composition during inference, and also enjoys painless implementation as it combines different pre-trained vector fields through an automated re-weighting scheme. Notably, we show that SuperDiff is efficient during inference time, and mimics traditional composition operators such as the logical OR and the logical AND. We empirically demonstrate the utility of using SuperDiff for generating more diverse images on CIFAR-10, more faithful prompt conditioned image editing using Stable Diffusion, and improved unconditional de novo structure design of proteins. https://github.com/necludov/super-diffusion
Minimax Optimal Simple Regret in Two-Armed Best-Arm Identification
Authors: Masahiro Kato
Date: 2024-12-23 00:00:00

This study investigates an asymptotically minimax optimal algorithm in the two-armed fixed-budget best-arm identification (BAI) problem. Given two treatment arms, the objective is to identify the arm with the highest expected outcome through an adaptive experiment. We focus on the Neyman allocation, where treatment arms are allocated following the ratio of their outcome standard deviations. Our primary contribution is to prove the minimax optimality of the Neyman allocation for the simple regret, defined as the difference between the expected outcomes of the true best arm and the estimated best arm. Specifically, we first derive a minimax lower bound for the expected simple regret, which characterizes the worst-case performance achievable under the location-shift distributions, including Gaussian distributions. We then show that the simple regret of the Neyman allocation asymptotically matches this lower bound, including the constant term, not just the rate in terms of the sample size, under the worst-case distribution. Notably, our optimality result holds without imposing locality restrictions on the distribution, such as the local asymptotic normality. Furthermore, we demonstrate that the Neyman allocation reduces to the uniform allocation, i.e., the standard randomized controlled trial, under Bernoulli distributions.
Sensitivity Curve Maximization: Attacking Robust Aggregators in Distributed Learning
Authors: Christian A. Schroth, Stefan Vlaski, Abdelhak M. Zoubir
Date: 2024-12-23 00:00:00
Tasks: Sensitivity

In distributed learning agents aim at collaboratively solving a global learning problem. It becomes more and more likely that individual agents are malicious or faulty with an increasing size of the network. This leads to a degeneration or complete breakdown of the learning process. Classical aggregation schemes are prone to breakdown at small contamination rates, therefore robust aggregation schemes are sought for. While robust aggregation schemes can generally tolerate larger contamination rates, many have been shown to be susceptible to carefully crafted malicious attacks. In this work, we show how the sensitivity curve (SC), a classical tool from robust statistics, can be used to systematically derive optimal attack patterns against arbitrary robust aggregators, in most cases rendering them ineffective. We show the effectiveness of the proposed attack in multiple simulations.
Contextual Feedback Loops: Amplifying Deep Reasoning with Iterative Top-Down Feedback
Authors: Jacob Fein-Ashley, Rajgopal Kannan, Viktor Prasanna
Date: 2024-12-23 00:00:00
Tasks: SST-2

Conventional deep networks rely on one-way backpropagation that overlooks reconciling high-level predictions with lower-level representations. We propose \emph{Contextual Feedback Loops} (CFLs), a lightweight mechanism that re-injects top-down context into earlier layers for iterative refinement. Concretely, CFLs map the network's prediction to a compact \emph{context vector}, which is fused back into each layer via gating adapters. Unrolled over multiple feedback steps, CFLs unify feed-forward and feedback-driven inference, letting top-level outputs continually refine lower-level features. Despite minimal overhead, CFLs yield consistent gains on tasks including CIFAR-10, ImageNet-1k, SpeechCommands, and GLUE SST-2. Moreover, by a Banach Fixed Point argument under mild Lipschitz conditions, these updates converge stably. Overall, CFLs show that even modest top-down feedback can substantially improve deep models, aligning with cognitive theories of iterative perception.
LASE: Learned Adjacency Spectral Embeddings
Authors: Sofía Pérez Casulo, Marcelo Fiori, Federico Larroca, Gonzalo Mateos
Date: 2024-12-23 00:00:00
Tasks: Graph Attention, Graph Neural Network, Graph Representation Learning, Link Prediction, Node Classification, Representation Learning

We put forth a principled design of a neural architecture to learn nodal Adjacency Spectral Embeddings (ASE) from graph inputs. By bringing to bear the gradient descent (GD) method and leveraging the principle of algorithm unrolling, we truncate and re-interpret each GD iteration as a layer in a graph neural network (GNN) that is trained to approximate the ASE. Accordingly, we call the resulting embeddings and our parametric model Learned ASE (LASE), which is interpretable, parameter efficient, robust to inputs with unobserved edges, and offers controllable complexity during inference. LASE layers combine Graph Convolutional Network (GCN) and fully-connected Graph Attention Network (GAT) modules, which is intuitively pleasing since GCN-based local aggregations alone are insufficient to express the sought graph eigenvectors. We propose several refinements to the unrolled LASE architecture (such as sparse attention in the GAT module and decoupled layerwise parameters) that offer favorable approximation error versus computation tradeoffs; even outperforming heavily-optimized eigendecomposition routines from scientific computing libraries. Because LASE is a differentiable function with respect to its parameters as well as its graph input, we can seamlessly integrate it as a trainable module within a larger (semi-)supervised graph representation learning pipeline. The resulting end-to-end system effectively learns ``discriminative ASEs'' that exhibit competitive performance in supervised link prediction and node classification tasks, outperforming a GNN even when the latter is endowed with open loop, meaning task-agnostic, precomputed spectral positional encodings.
Asynchronous Federated Learning: A Scalable Approach for Decentralized Machine Learning
Authors: Ali Forootani, Raffaele Iervolino
Date: 2024-12-23 00:00:00
Tasks: Federated Learning, Privacy Preserving

Federated Learning (FL) has emerged as a powerful paradigm for decentralized machine learning, enabling collaborative model training across diverse clients without sharing raw data. However, traditional FL approaches often face limitations in scalability and efficiency due to their reliance on synchronous client updates, which can result in significant delays and increased communication overhead, particularly in heterogeneous and dynamic environments. To address these challenges in this paper, we propose an Asynchronous Federated Learning (AFL) algorithm, which allows clients to update the global model independently and asynchronously. Our key contributions include a comprehensive convergence analysis of AFL in the presence of client delays and model staleness. By leveraging martingale difference sequence theory and variance bounds, we ensure robust convergence despite asynchronous updates. Assuming strongly convex local objective functions, we establish bounds on gradient variance under random client sampling and derive a recursion formula quantifying the impact of client delays on convergence. The proposed AFL algorithm addresses key limitations of traditional FL methods, such as inefficiency due to global synchronization and susceptibility to client drift. It enhances scalability, robustness, and efficiency in real-world settings with heterogeneous client populations and dynamic network conditions. Our results underscore the potential of AFL to drive advancements in distributed learning systems, particularly for large-scale, privacy-preserving applications in resource-constrained environments.
Fast Causal Discovery by Approximate Kernel-based Generalized Score Functions with Linear Computational Complexity
Authors: Yixin Ren, Haocheng Zhang, Yewei Xia, Hao Zhang, Jihong Guan, Shuigeng Zhou
Date: 2024-12-23 00:00:00
Tasks: Causal Discovery

Score-based causal discovery methods can effectively identify causal relationships by evaluating candidate graphs and selecting the one with the highest score. One popular class of scores is kernel-based generalized score functions, which can adapt to a wide range of scenarios and work well in practice because they circumvent assumptions about causal mechanisms and data distributions. Despite these advantages, kernel-based generalized score functions pose serious computational challenges in time and space, with a time complexity of $\mathcal{O}(n^3)$ and a memory complexity of $\mathcal{O}(n^2)$, where $n$ is the sample size. In this paper, we propose an approximate kernel-based generalized score function with $\mathcal{O}(n)$ time and space complexities by using low-rank technique and designing a set of rules to handle the complex composite matrix operations required to calculate the score, as well as developing sampling algorithms for different data types to benefit the handling of diverse data types efficiently. Our extensive causal discovery experiments on both synthetic and real-world data demonstrate that compared to the state-of-the-art method, our method can not only significantly reduce computational costs, but also achieve comparable accuracy, especially for large datasets.
COBRA: COmBinatorial Retrieval Augmentation for Few-Shot Adaptation
Authors: Arnav M. Das, Gantavya Bhatt, Lilly Kumari, Sahil Verma, Jeff Bilmes
Date: 2024-12-23 00:00:00
Proceeding: CVPR 2025 1
Tasks: Diversity, Few-Shot Learning, image-classification, Image Classification, Retrieval

Retrieval augmentation, the practice of retrieving additional data from large auxiliary pools, has emerged as an effective technique for enhancing model performance in the low-data regime. Prior approaches have employed only nearest-neighbor based strategies for data selection, which retrieve auxiliary samples with high similarity to instances in the target task. However, these approaches are prone to selecting highly redundant samples, since they fail to incorporate any notion of diversity. In our work, we first demonstrate that data selection strategies used in prior retrieval-augmented few-shot adaptation settings can be generalized using a class of functions known as Combinatorial Mutual Information (CMI) measures. We then propose COBRA (COmBinatorial Retrieval Augmentation), which employs an alternative CMI measure that considers both diversity and similarity to a target dataset. COBRA consistently outperforms previous retrieval approaches across image classification tasks and few-shot learning techniques when used to retrieve samples from LAION-2B. COBRA introduces negligible computational overhead to the cost of retrieval while providing significant gains in downstream model performance.
Benchmarking Generative AI Models for Deep Learning Test Input Generation
Authors: Maryam, Matteo Biagiola, Andrea Stocco, Vincenzo Riccio
Date: 2024-12-23 00:00:00
Tasks: Benchmarking, Deep Learning, valid

Test Input Generators (TIGs) are crucial to assess the ability of Deep Learning (DL) image classifiers to provide correct predictions for inputs beyond their training and test sets. Recent advancements in Generative AI (GenAI) models have made them a powerful tool for creating and manipulating synthetic images, although these advancements also imply increased complexity and resource demands for training. In this work, we benchmark and combine different GenAI models with TIGs, assessing their effectiveness, efficiency, and quality of the generated test images, in terms of domain validity and label preservation. We conduct an empirical study involving three different GenAI architectures (VAEs, GANs, Diffusion Models), five classification tasks of increasing complexity, and 364 human evaluations. Our results show that simpler architectures, such as VAEs, are sufficient for less complex datasets like MNIST. However, when dealing with feature-rich datasets, such as ImageNet, more sophisticated architectures like Diffusion Models achieve superior performance by generating a higher number of valid, misclassification-inducing inputs.
Rate of Model Collapse in Recursive Training
Authors: Ananda Theertha Suresh, Andrew Thangaraj, Aditya Nanda Kishore Khandavally
Date: 2024-12-23 00:00:00
Tasks: model

Given the ease of creating synthetic data from machine learning models, new models can be potentially trained on synthetic data generated by previous models. This recursive training process raises concerns about the long-term impact on model quality. As models are recursively trained on generated data from previous rounds, their ability to capture the nuances of the original human-generated data may degrade. This is often referred to as \emph{model collapse}. In this work, we ask how fast model collapse occurs for some well-studied distribution families under maximum likelihood (ML or near ML) estimation during recursive training. Surprisingly, even for fundamental distributions such as discrete and Gaussian distributions, the exact rate of model collapse is unknown. In this work, we theoretically characterize the rate of collapse in these fundamental settings and complement it with experimental evaluations. Our results show that for discrete distributions, the time to forget a word is approximately linearly dependent on the number of times it occurred in the original corpus, and for Gaussian models, the standard deviation reduces to zero roughly at $n$ iterations, where $n$ is the number of samples at each iteration. Both of these findings imply that model forgetting, at least in these simple distributions under near ML estimation with many samples, takes a long time.
Tracking the Feature Dynamics in LLM Training: A Mechanistic Study
Authors: Yang Xu, Yi Wang, Hao Wang
Date: 2024-12-23 00:00:00

Understanding training dynamics and feature evolution is crucial for the mechanistic interpretability of large language models (LLMs). Although sparse autoencoders (SAEs) have been used to identify features within LLMs, a clear picture of how these features evolve during training remains elusive. In this study, we: (1) introduce SAE-Track, a novel method to efficiently obtain a continual series of SAEs; (2) mechanistically investigate feature formation and develop a progress measure for it ; and (3) analyze and visualize feature drift during training. Our work provides new insights into the dynamics of features in LLMs, enhancing our understanding of training mechanisms and feature evolution.
Towards An Unsupervised Learning Scheme for Efficiently Solving Parameterized Mixed-Integer Programs
Authors: Shiyuan Qu, Fenglian Dong, Zhiwei Wei, Chao Shang
Date: 2024-12-23 00:00:00
Tasks: Scheduling

In this paper, we describe a novel unsupervised learning scheme for accelerating the solution of a family of mixed integer programming (MIP) problems. Distinct substantially from existing learning-to-optimize methods, our proposal seeks to train an autoencoder (AE) for binary variables in an unsupervised learning fashion, using data of optimal solutions to historical instances for a parametric family of MIPs. By a deliberate design of AE architecture and exploitation of its statistical implication, we present a simple and straightforward strategy to construct a class of cutting plane constraints from the decoder parameters of an offline-trained AE. These constraints reliably enclose the optimal binary solutions of new problem instances thanks to the representation strength of the AE. More importantly, their integration into the primal MIP problem leads to a tightened MIP with the reduced feasible region, which can be resolved at decision time using off-the-shelf solvers with much higher efficiency. Our method is applied to a benchmark batch process scheduling problem formulated as a mixed integer linear programming (MILP) problem. Comprehensive results demonstrate that our approach significantly reduces the computational cost of off-the-shelf MILP solvers while retaining a high solution quality. The codes of this work are open-sourced at https://github.com/qushiyuan/AE4BV.
Be More Diverse than the Most Diverse: Optimal Mixtures of Generative Models via Mixture-UCB Bandit Algorithms
Authors: Parham Rezaei, Farzan Farnia, Cheuk Ting Li
Date: 2024-12-23 00:00:00

The availability of multiple training algorithms and architectures for generative models requires a selection mechanism to form a single model over a group of well-trained generation models. The selection task is commonly addressed by identifying the model that maximizes an evaluation score based on the diversity and quality of the generated data. However, such a best-model identification approach overlooks the possibility that a mixture of available models can outperform each individual model. In this work, we numerically show that a mixture of generative models on benchmark image datasets can indeed achieve a better evaluation score (based on FID and KID scores), compared to the individual models. This observation motivates the development of efficient algorithms for selecting the optimal mixture of the models. To address this, we formulate a quadratic optimization problem to find an optimal mixture model achieving the maximum of kernel-based evaluation scores including kernel inception distance (KID) and R\'enyi kernel entropy (RKE). To identify the optimal mixture of the models using the fewest possible sample queries, we view the selection task as a multi-armed bandit (MAB) problem and propose the Mixture Upper Confidence Bound (Mixture-UCB) algorithm that provably converges to the optimal mixture of the involved models. More broadly, the proposed Mixture-UCB can be extended to optimize every convex quadratic function of the mixture weights in a general MAB setting. We prove a regret bound for the Mixture-UCB algorithm and perform several numerical experiments to show the success of Mixture-UCB in finding the optimal mixture of text and image generative models. The project code is available at https://github.com/Rezaei-Parham/Mixture-UCB.