pwc-archive/papers-with-abstracts huggingface dataset:
Through the Looking Glass: LLM-Based Analysis of AR/VR Android Applications Privacy Policies
Authors: Abdulaziz Alghamdi, David Mohaisen
Date: 2025-01-31 00:00:00
Tasks: text-classification, Text Classification

\begin{abstract} This paper comprehensively analyzes privacy policies in AR/VR applications, leveraging BERT, a state-of-the-art text classification model, to evaluate the clarity and thoroughness of these policies. By comparing the privacy policies of AR/VR applications with those of free and premium websites, this study provides a broad perspective on the current state of privacy practices within the AR/VR industry. Our findings indicate that AR/VR applications generally offer a higher percentage of positive segments than free content but lower than premium websites. The analysis of highlighted segments and words revealed that AR/VR applications strategically emphasize critical privacy practices and key terms. This enhances privacy policies' clarity and effectiveness.
E2Former: A Linear-time Efficient and Equivariant Transformer for Scalable Molecular Modeling
Authors: Yunyang Li, Lin Huang, Zhihao Ding, Chu Wang, Xinran Wei, Han Yang, Zun Wang, Chang Liu, Yu Shi, Peiran Jin, Jia Zhang, Mark Gerstein, Tao Qin
Date: 2025-01-31 00:00:00

Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tensor products, making them impractical for large-scale systems. To address this limitation, we introduce E2Former, an equivariant and efficient transformer architecture that incorporates the Wigner $6j$ convolution (Wigner $6j$ Conv). By shifting the computational burden from edges to nodes, the Wigner $6j$ Conv reduces the complexity from $O(|\mathcal{E}|)$ to $ O(| \mathcal{V}|)$ while preserving both the model's expressive power and rotational equivariance. We show that this approach achieves a 7x-30x speedup compared to conventional $\mathrm{SO}(3)$ convolutions. Furthermore, our empirical results demonstrate that the derived E2Former mitigates the computational challenges of existing approaches without compromising the ability to capture detailed geometric information. This development could suggest a promising direction for scalable and efficient molecular modeling.
Strassen Attention: Unlocking Compositional Abilities in Transformers Based on a New Lower Bound Method
Authors: Alexander Kozachinskiy, Felipe Urrutia, Hector Jimenez, Tomasz Steifer, Germán Pizarro, Matías Fuentes, Francisco Meza, Cristian Buc, Cristóbal Rojas
Date: 2025-01-31 00:00:00
Tasks: All

We propose a novel method to evaluate the theoretical limits of Transformers, allowing us to prove the first lower bounds against one-layer softmax Transformers with infinite precision. We establish those bounds for three tasks that require advanced reasoning. The first task, Match3 (Sanford et al., 2023), requires looking at all triples of positions. The second and third tasks address compositionality-based reasoning: one is composition of functions (Peng et al., 2024) and the other is composition of binary relations. We formally prove the inability of one-layer softmax Transformers to solve any of these tasks. In an attempt to overcome these limitations, we introduce Strassen attention and prove that with this mechanism a one-layer Transformer can in principle solve all these tasks. We also show that it enjoys sub-cubic running-time complexity, making it more scalable than similar previously proposed mechanisms, such as higher-order attention (Sanford et al., 2023). To complement our theoretical findings, we experimentally studied Strassen attention and compared it against standard (Vaswani et al, 2017), higher-order attention (Sanford et al., 2023) and triangular attention (Bergen et al. 2021). Our results help to disentangle all these attention mechanisms, highlighting their strengths and limitations. In particular, Strassen attention outperforms standard attention significantly on all the tasks. Altogether, understanding the theoretical limitations can guide research towards scalable attention mechanisms that improve the reasoning abilities of Transformers.
A single-loop SPIDER-type stochastic subgradient method for expectation-constrained nonconvex nonsmooth optimization
Authors: Wei Liu, Yangyang Xu
Date: 2025-01-31 00:00:00
Tasks: Fairness, Stochastic Optimization

Many real-world problems, such as those with fairness constraints, involve complex expectation constraints and large datasets, necessitating the design of efficient stochastic methods to solve them. Most existing research focuses on cases with no {constraint} or easy-to-project constraints or deterministic constraints. In this paper, we consider nonconvex nonsmooth stochastic optimization problems with expectation constraints, for which we build a novel exact penalty model. We first show the relationship between the penalty model and the original problem. Then on solving the penalty problem, we present a single-loop SPIDER-type stochastic subgradient method, which utilizes the subgradients of both the objective and constraint functions, as well as the constraint function value at each iteration. Under certain regularity conditions (weaker than Slater-type constraint qualification or strong feasibility assumed in existing works), we establish an iteration complexity result of $O(\epsilon^{-4})$ to reach a near-$\epsilon$ stationary point of the penalized problem in expectation, matching the lower bound for such tasks. Building on the exact penalization, an $(\epsilon,\epsilon)$-KKT point of the original problem is obtained. For a few scenarios, our complexity of either the {objective} sample subgradient or the constraint sample function values can be lower than the state-of-the-art results by a factor of $\epsilon^{-2}$. Moreover, on solving two fairness-constrained problems, our method is significantly (up to 466 times) faster than the state-of-the-art algorithms, including switching subgradient method and inexact proximal point methods.
Learning While Repositioning in On-Demand Vehicle Sharing Networks
Authors: Hansheng Jiang, Chunlin Sun, Zuo-Jun Max Shen, Shunan Jiang
Date: 2025-01-31 00:00:00

We consider a network inventory problem motivated by one-way, on-demand vehicle sharing services. Due to uncertainties in both demand and returns, as well as a fixed number of rental units across an $n$-location network, the service provider must periodically reposition vehicles to match supply with demand spatially while minimizing costs. The optimal repositioning policy under a general $n$-location network is intractable without knowing the optimal value function. We introduce the best base-stock repositioning policy as a generalization of the classical inventory control policy to $n$ dimensions, and establish its asymptotic optimality in two distinct limiting regimes under general network structures. We present reformulations to efficiently compute this best base-stock policy in an offline setting with pre-collected data. In the online setting, we show that a natural Lipschitz-bandit approach achieves a regret guarantee of $\widetilde{O}(T^{\frac{n}{n+1}})$, which suffers from the exponential dependence on $n$. We illustrate the challenges of learning with censored data in networked systems through a regret lower bound analysis and by demonstrating the suboptimality of alternative algorithmic approaches. Motivated by these challenges, we propose an Online Gradient Repositioning algorithm that relies solely on censored demand. Under a mild cost-structure assumption, we prove that it attains an optimal regret of $O(n^{2.5} \sqrt{T})$, which matches the regret lower bound in $T$ and achieves only polynomial dependence on $n$. The key algorithmic innovation involves proposing surrogate costs to disentangle intertemporal dependencies and leveraging dual solutions to find the gradient of policy change. Numerical experiments demonstrate the effectiveness of our proposed methods.
Learning Sheaf Laplacian Optimizing Restriction Maps
Authors: Leonardo Di Nino, Sergio Barbarossa, Paolo Di Lorenzo
Date: 2025-01-31 00:00:00

The aim of this paper is to propose a novel framework to infer the sheaf Laplacian, including the topology of a graph and the restriction maps, from a set of data observed over the nodes of a graph. The proposed method is based on sheaf theory, which represents an important generalization of graph signal processing. The learning problem aims to find the sheaf Laplacian that minimizes the total variation of the observed data, where the variation over each edge is also locally minimized by optimizing the associated restriction maps. Compared to alternative methods based on semidefinite programming, our solution is significantly more numerically efficient, as all its fundamental steps are resolved in closed form. The method is numerically tested on data consisting of vectors defined over subspaces of varying dimensions at each node. We demonstrate how the resulting graph is influenced by two key factors: the cross-correlation and the dimensionality difference of the data residing on the graph's nodes.
RIGNO: A Graph-based framework for robust and accurate operator learning for PDEs on arbitrary domains
Authors: Sepehr Mousavi, Shizheng Wen, Levi Lingsch, Maximilian Herde, Bogdan Raonić, Siddhartha Mishra
Date: 2025-01-31 00:00:00
Tasks: Diversity, Graph Neural Network, Operator learning

Learning the solution operators of PDEs on arbitrary domains is challenging due to the diversity of possible domain shapes, in addition to the often intricate underlying physics. We propose an end-to-end graph neural network (GNN) based neural operator to learn PDE solution operators from data on point clouds in arbitrary domains. Our multi-scale model maps data between input/output point clouds by passing it through a downsampled regional mesh. Many novel elements are also incorporated to ensure resolution invariance and temporal continuity. Our model, termed RIGNO, is tested on a challenging suite of benchmarks, composed of various time-dependent and steady PDEs defined on a diverse set of domains. We demonstrate that RIGNO is significantly more accurate than neural operator baselines and robustly generalizes to unseen spatial resolutions and time instances.
Efficient Reasoning with Hidden Thinking
Authors: Xuan Shen, Yizhou Wang, Xiangxi Shi, Yanzhi Wang, Pu Zhao, Jiuxiang Gu
Date: 2025-01-31 00:00:00
Tasks: Decoder, Multimodal Reasoning

Chain-of-Thought (CoT) reasoning has become a powerful framework for improving complex problem-solving capabilities in Multimodal Large Language Models (MLLMs). However, the verbose nature of textual reasoning introduces significant inefficiencies. In this work, we propose $\textbf{Heima}$ (as hidden llama), an efficient reasoning framework that leverages reasoning CoTs at hidden latent space. We design the Heima Encoder to condense each intermediate CoT into a compact, higher-level hidden representation using a single thinking token, effectively minimizing verbosity and reducing the overall number of tokens required during the reasoning process. Meanwhile, we design corresponding Heima Decoder with traditional Large Language Models (LLMs) to adaptively interpret the hidden representations into variable-length textual sequence, reconstructing reasoning processes that closely resemble the original CoTs. Experimental results across diverse reasoning MLLM benchmarks demonstrate that Heima model achieves higher generation efficiency while maintaining or even better zero-shot task accuracy. Moreover, the effective reconstruction of multimodal reasoning processes with Heima Decoder validates both the robustness and interpretability of our approach.
A Variational Perspective on Generative Protein Fitness Optimization
Authors: Lea Bogensperger, Dominik Narnhofer, Ahmed Allam, Konrad Schindler, Michael Krauthammer
Date: 2025-01-31 00:00:00
Tasks: Protein Design

The goal of protein fitness optimization is to discover new protein variants with enhanced fitness for a given use. The vast search space and the sparsely populated fitness landscape, along with the discrete nature of protein sequences, pose significant challenges when trying to determine the gradient towards configurations with higher fitness. We introduce Variational Latent Generative Protein Optimization (VLGPO), a variational perspective on fitness optimization. Our method embeds protein sequences in a continuous latent space to enable efficient sampling from the fitness distribution and combines a (learned) flow matching prior over sequence mutations with a fitness predictor to guide optimization towards sequences with high fitness. VLGPO achieves state-of-the-art results on two different protein benchmarks of varying complexity. Moreover, the variational design with explicit prior and likelihood functions offers a flexible plug-and-play framework that can be easily customized to suit various protein design tasks.
Rethinking Early Stopping: Refine, Then Calibrate
Authors: Eugène Berta, David Holzmüller, Michael I. Jordan, Francis Bach
Date: 2025-01-31 00:00:00
Tasks: Decision Making

Machine learning classifiers often produce probabilistic predictions that are critical for accurate and interpretable decision-making in various domains. The quality of these predictions is generally evaluated with proper losses like cross-entropy, which decompose into two components: calibration error assesses general under/overconfidence, while refinement error measures the ability to distinguish different classes. In this paper, we provide theoretical and empirical evidence that these two errors are not minimized simultaneously during training. Selecting the best training epoch based on validation loss thus leads to a compromise point that is suboptimal for both calibration error and, most importantly, refinement error. To address this, we introduce a new metric for early stopping and hyperparameter tuning that makes it possible to minimize refinement error during training. The calibration error is minimized after training, using standard techniques. Our method integrates seamlessly with any architecture and consistently improves performance across diverse classification tasks.
Position: Curvature Matrices Should Be Democratized via Linear Operators
Authors: Felix Dangel, Runa Eschenhagen, Weronika Ormaniec, Andres Fernandez, Lukas Tatzel, Agustinus Kristiadi
Date: 2025-01-31 00:00:00
Tasks: Position, Uncertainty Quantification

Structured large matrices are prevalent in machine learning. A particularly important class is curvature matrices like the Hessian, which are central to understanding the loss landscape of neural nets (NNs), and enable second-order optimization, uncertainty quantification, model pruning, data attribution, and more. However, curvature computations can be challenging due to the complexity of automatic differentiation, and the variety and structural assumptions of curvature proxies, like sparsity and Kronecker factorization. In this position paper, we argue that linear operators -- an interface for performing matrix-vector products -- provide a general, scalable, and user-friendly abstraction to handle curvature matrices. To support this position, we developed $\textit{curvlinops}$, a library that provides curvature matrices through a unified linear operator interface. We demonstrate with $\textit{curvlinops}$ how this interface can hide complexity, simplify applications, be extensible and interoperable with other libraries, and scale to large NNs.
A Comunication Framework for Compositional Generation
Authors: Rafael Elberg, Mircea Petrache, Denis Parra
Date: 2025-01-31 00:00:00

Compositionality and compositional generalization--the ability to understand novel combinations of known concepts--are central characteristics of human language and are hypothesized to be essential for human cognition. In machine learning, the emergence of this property has been studied in a communication game setting, where independent agents (a sender and a receiver) converge to a shared encoding policy from a set of states to a space of discrete messages, where the receiver can correctly reconstruct the states observed by the sender using only the sender's messages. The use of communication games in generation tasks is still largely unexplored, with recent methods for compositional generation focusing mainly on the use of supervised guidance (either through class labels or text). In this work, we take the first steps to fill this gap, and we present a self-supervised generative communication game-based framework for creating compositional encodings in learned representations from pre-trained encoder-decoder models. In an Iterated Learning (IL) protocol involving a sender and a receiver, we apply alternating pressures for compression and diversity of encoded discrete messages, so that the protocol converges to an efficient but unambiguous encoding. Approximate message entropy regularization is used to favor compositional encodings. Our framework is based on rigorous justifications and proofs of defining and balancing the concepts of Eficiency, Unambiguity and Non-Holisticity in encoding. We test our method on the compositional image dataset Shapes3D, demonstrating robust performance in both reconstruction and compositionality metrics, surpassing other tested discrete message frameworks.
Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration
Authors: Paul Fuchs, Michał Sanocki, Julija Zavadlav
Date: 2025-01-31 00:00:00
Tasks: Computational Efficiency, Graph Neural Network

Graph Neural Network (GNN) potentials relying on chemical locality offer near-quantum mechanical accuracy at significantly reduced computational costs. By propagating local information to distance particles, Message-passing neural networks (MPNNs) extend the locality concept to model interactions beyond their local neighborhood. Still, this locality precludes modeling long-range effects, such as charge transfer, electrostatic interactions, and dispersion effects, which are critical to adequately describe many real-world systems. In this work, we propose the Charge Equilibration Layer for Long-range Interactions (CELLI) to address the challenging modeling of non-local interactions and the high computational cost of MPNNs. This novel architecture generalizes the fourth-generation high-dimensional neural network (4GHDNN) concept, integrating the charge equilibration (Qeq) method into a model-agnostic building block for modern equivariant GNN potentials. A series of benchmarks show that CELLI can extend the strictly local Allegro architecture to model highly non-local interactions and charge transfer. Our architecture generalizes to diverse datasets and large structures, achieving an accuracy comparable to MPNNs at about twice the computational efficiency.
No Foundations without Foundations -- Why semi-mechanistic models are essential for regulatory biology
Authors: Luka Kovačević, Thomas Gaudelet, James Opzoomer, Hagen Triendl, John Whittaker, Caroline Uhler, Lindsay Edwards, Jake P. Taylor-King
Date: 2025-01-31 00:00:00
Tasks: Experimental Design

Despite substantial efforts, deep learning has not yet delivered a transformative impact on elucidating regulatory biology, particularly in the realm of predicting gene expression profiles. Here, we argue that genuine "foundation models" of regulatory biology will remain out of reach unless guided by frameworks that integrate mechanistic insight with principled experimental design. We present one such ground-up, semi-mechanistic framework that unifies perturbation-based experimental designs across both in vitro and in vivo CRISPR screens, accounting for differentiating and non-differentiating cellular systems. By revealing previously unrecognised assumptions in published machine learning methods, our approach clarifies links with popular techniques such as variational autoencoders and structural causal models. In practice, this framework suggests a modified loss function that we demonstrate can improve predictive performance, and further suggests an error analysis that informs batching strategies. Ultimately, since cellular regulation emerges from innumerable interactions amongst largely uncharted molecular components, we contend that systems-level understanding cannot be achieved through structural biology alone. Instead, we argue that real progress will require a first-principles perspective on how experiments capture biological phenomena, how data are generated, and how these processes can be reflected in more faithful modelling architectures.
PSyDUCK: Training-Free Steganography for Latent Diffusion
Authors: Aqib Mahfuz, Georgia Channing, Mark van der Wilk, Philip Torr, Fabio Pizzati, Christian Schroeder de Witt
Date: 2025-01-31 00:00:00
Tasks: Denoising

Recent advances in generative AI have opened promising avenues for steganography, which can securely protect sensitive information for individuals operating in hostile environments, such as journalists, activists, and whistleblowers. However, existing methods for generative steganography have significant limitations, particularly in scalability and their dependence on retraining diffusion models. We introduce PSyDUCK, a training-free, model-agnostic steganography framework specifically designed for latent diffusion models. PSyDUCK leverages controlled divergence and local mixing within the latent denoising process, enabling high-capacity, secure message embedding without compromising visual fidelity. Our method dynamically adapts embedding strength to balance accuracy and detectability, significantly improving upon existing pixel-space approaches. Crucially, PSyDUCK extends generative steganography to latent-space video diffusion models, surpassing previous methods in both encoding capacity and robustness. Extensive experiments demonstrate PSyDUCK's superiority over state-of-the-art techniques, achieving higher transmission accuracy and lower detectability rates across diverse image and video datasets. By overcoming the key challenges associated with latent diffusion model architectures, PSyDUCK sets a new standard for generative steganography, paving the way for scalable, real-world steganographic applications.
Locality-aware Surrogates for Gradient-based Black-box Optimization
Authors: Ali Momeni, Stefan Uhlich, Arun Venkitaraman, Chia-Yu Hsieh, Andrea Bonetti, Ryoga Matsuo, Eisaku Ohbuchi, Lorenzo Servadei
Date: 2025-01-31 00:00:00
Tasks: Computational Efficiency

In physics and engineering, many processes are modeled using non-differentiable black-box simulators, making the optimization of such functions particularly challenging. To address such cases, inspired by the Gradient Theorem, we propose locality-aware surrogate models for active model-based black-box optimization. We first establish a theoretical connection between gradient alignment and the minimization of a Gradient Path Integral Equation (GradPIE) loss, which enforces consistency of the surrogate's gradients in local regions of the design space. Leveraging this theoretical insight, we develop a scalable training algorithm that minimizes the GradPIE loss, enabling both offline and online learning while maintaining computational efficiency. We evaluate our approach on three real-world tasks - spanning automated in silico experiments such as coupled nonlinear oscillators, analog circuits, and optical systems - and demonstrate consistent improvements in optimization efficiency under limited query budgets. Our results offer dependable solutions for both offline and online optimization tasks where reliable gradient estimation is needed.