pwc-archive/papers-with-abstracts huggingface dataset:
Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning
Authors: Kisung Kang, Thomas A. R. Purcell, Christian Carbogno, Matthias Scheffler
Date: 2024-09-18 00:00:00
Tasks: Active Learning

Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By training these potentials on data generated from ab initio methods, their averaged predictions can exhibit comparable performance to ab initio methods at a fraction of the cost. However, insufficient training sets might lead to an improper description of the dynamics in strongly anharmonic materials, because critical effects might be overlooked in relevant cases, or only incorrectly captured, or hallucinated by the MLIP when they are not actually present. In this work, we show that an active learning scheme that combines MD with MLIPs (MLIP-MD) and uncertainty estimates can avoid such problematic predictions. In short, efficient MLIP-MD is used to explore configuration space quickly, whereby an acquisition function based on uncertainty estimates and on energetic viability is employed to maximize the value of the newly generated data and to focus on the most unfamiliar but reasonably accessible regions of phase space. To verify our methodology, we screen over 112 materials and identify 10 examples experiencing the aforementioned problems. Using CuI and AgGaSe$_2$ as archetypes for these problematic materials, we discuss the physical implications for strongly anharmonic effects and demonstrate how the developed active learning scheme can address these issues.
Constraint Guided AutoEncoders for Joint Optimization of Condition Indicator Estimation and Anomaly Detection in Machine Condition Monitoring
Authors: Maarten Meire, Quinten Van Baelen, Ted Ooijevaar, Peter Karsmakers
Date: 2024-09-18 00:00:00
Tasks: Anomaly Detection, Diagnostic

The main goal of machine condition monitoring is, as the name implies, to monitor the condition of industrial applications. The objective of this monitoring can be mainly split into two problems. A diagnostic problem, where normal data should be distinguished from anomalous data, otherwise called Anomaly Detection (AD), or a prognostic problem, where the aim is to predict the evolution of a Condition Indicator (CI) that reflects the condition of an asset throughout its life time. When considering machine condition monitoring, it is expected that this CI shows a monotonic behavior, as the condition of a machine gradually degrades over time. This work proposes an extension to Constraint Guided AutoEncoders (CGAE), which is a robust AD method, that enables building a single model that can be used for both AD and CI estimation. For the purpose of improved CI estimation the extension incorporates a constraint that enforces the model to have monotonically increasing CI predictions over time. Experimental results indicate that the proposed algorithm performs similar, or slightly better, than CGAE, with regards to AD, while improving the monotonic behavior of the CI.
Symmetry-Based Structured Matrices for Efficient Approximately Equivariant Networks
Authors: Ashwin Samudre, Mircea Petrache, Brian D. Nord, Shubhendu Trivedi
Date: 2024-09-18 00:00:00

There has been much recent interest in designing neural networks (NNs) with relaxed equivariance, which interpolate between exact equivariance and full flexibility for consistent performance gains. In a separate line of work, structured parameter matrices with low displacement rank (LDR) -- which permit fast function and gradient evaluation -- have been used to create compact NNs, though primarily benefiting classical convolutional neural networks (CNNs). In this work, we propose a framework based on symmetry-based structured matrices to build approximately equivariant NNs with fewer parameters. Our approach unifies the aforementioned areas using Group Matrices (GMs), a forgotten precursor to the modern notion of regular representations of finite groups. GMs allow the design of structured matrices similar to LDR matrices, which can generalize all the elementary operations of a CNN from cyclic groups to arbitrary finite groups. We show GMs can also generalize classical LDR theory to general discrete groups, enabling a natural formalism for approximate equivariance. We test GM-based architectures on various tasks with relaxed symmetry and find that our framework performs competitively with approximately equivariant NNs and other structured matrix-based methods, often with one to two orders of magnitude fewer parameters.
Consistent Estimation of a Class of Distances Between Covariance Matrices
Authors: Roberto Pereira, Xavier Mestre, Davig Gregoratti
Date: 2024-09-18 00:00:00

This work considers the problem of estimating the distance between two covariance matrices directly from the data. Particularly, we are interested in the family of distances that can be expressed as sums of traces of functions that are separately applied to each covariance matrix. This family of distances is particularly useful as it takes into consideration the fact that covariance matrices lie in the Riemannian manifold of positive definite matrices, thereby including a variety of commonly used metrics, such as the Euclidean distance, Jeffreys' divergence, and the log-Euclidean distance. Moreover, a statistical analysis of the asymptotic behavior of this class of distance estimators has also been conducted. Specifically, we present a central limit theorem that establishes the asymptotic Gaussianity of these estimators and provides closed form expressions for the corresponding means and variances. Empirical evaluations demonstrate the superiority of our proposed consistent estimator over conventional plug-in estimators in multivariate analytical contexts. Additionally, the central limit theorem derived in this study provides a robust statistical framework to assess of accuracy of these estimators.
From exponential to finite/fixed-time stability: Applications to optimization
Authors: Ibrahim K. Ozaslan, Mihailo R. Jovanović
Date: 2024-09-18 00:00:00

The development of finite/fixed-time stable optimization algorithms typically involves study of specific problem instances. The lack of a unified framework hinders understanding of more sophisticated algorithms, e.g., primal-dual gradient flow dynamics. The purpose of this paper is to address the following question: Given an exponentially stable optimization algorithm, can it be modified to obtain a finite/fixed-time stable algorithm? We provide an affirmative answer, demonstrate how the solution can be computed on a finite-time interval via a simple scaling of the right-hand-side of the original dynamics, and certify the desired properties of the modified algorithm using the Lyapunov function that proves exponential stability of the original system. Finally, we examine nonsmooth composite optimization problems and smooth problems with linear constraints to demonstrate the merits of our approach.
From Lists to Emojis: How Format Bias Affects Model Alignment
Authors: Xuanchang Zhang, Wei Xiong, Lichang Chen, Tianyi Zhou, Heng Huang, Tong Zhang
Date: 2024-09-18 00:00:00
Tasks: Chatbot

In this paper, we study format biases in reinforcement learning from human feedback (RLHF). We observe that many widely-used preference models, including human evaluators, GPT-4, and top-ranking models on the RewardBench benchmark, exhibit strong biases towards specific format patterns, such as lists, links, bold text, and emojis. Furthermore, large language models (LLMs) can exploit these biases to achieve higher rankings on popular benchmarks like AlpacaEval and LMSYS Chatbot Arena. One notable example of this is verbosity bias, where current preference models favor longer responses that appear more comprehensive, even when their quality is equal to or lower than shorter, competing responses. However, format biases beyond verbosity remain largely underexplored in the literature. In this work, we extend the study of biases in preference learning beyond the commonly recognized length bias, offering a comprehensive analysis of a wider range of format biases. Additionally, we show that with a small amount of biased data (less than 1%), we can inject significant bias into the reward model. Moreover, these format biases can also be easily exploited by downstream alignment algorithms, such as best-of-n sampling and online iterative DPO, as it is usually easier to manipulate the format than to improve the quality of responses. Our findings emphasize the need to disentangle format and content both for designing alignment algorithms and evaluating models.
Monomial Matrix Group Equivariant Neural Functional Networks
Authors: Hoang V. Tran, Thieu N. Vo, Tho H. Tran, An T. Nguyen, Tan M. Nguyen
Date: 2024-09-18 00:00:00

Neural functional networks (NFNs) have recently gained significant attention due to their diverse applications, ranging from predicting network generalization and network editing to classifying implicit neural representation. Previous NFN designs often depend on permutation symmetries in neural networks' weights, which traditionally arise from the unordered arrangement of neurons in hidden layers. However, these designs do not take into account the weight scaling symmetries of $\ReLU$ networks, and the weight sign flipping symmetries of $\sin$ or $\Tanh$ networks. In this paper, we extend the study of the group action on the network weights from the group of permutation matrices to the group of monomial matrices by incorporating scaling/sign-flipping symmetries. Particularly, we encode these scaling/sign-flipping symmetries by designing our corresponding equivariant and invariant layers. We name our new family of NFNs the Monomial Matrix Group Equivariant Neural Functional Networks (Monomial-NFN). Because of the expansion of the symmetries, Monomial-NFN has much fewer independent trainable parameters compared to the baseline NFNs in the literature, thus enhancing the model's efficiency. Moreover, for fully connected and convolutional neural networks, we theoretically prove that all groups that leave these networks invariant while acting on their weight spaces are some subgroups of the monomial matrix group. We provide empirical evidence to demonstrate the advantages of our model over existing baselines, achieving competitive performance and efficiency.
Recurrent Interpolants for Probabilistic Time Series Prediction
Authors: Yu Chen, Marin Biloš, Sarthak Mittal, Wei Deng, Kashif Rasul, Anderson Schneider
Date: 2024-09-18 00:00:00
Tasks: Computational Efficiency, Imputation, Multivariate Time Series Forecasting, Prediction, Time Series, Time Series Forecasting, Time Series Prediction

Sequential models like recurrent neural networks and transformers have become standard for probabilistic multivariate time series forecasting across various domains. Despite their strengths, they struggle with capturing high-dimensional distributions and cross-feature dependencies. Recent work explores generative approaches using diffusion or flow-based models, extending to time series imputation and forecasting. However, scalability remains a challenge. This work proposes a novel method combining recurrent neural networks' efficiency with diffusion models' probabilistic modeling, based on stochastic interpolants and conditional generation with control features, offering insights for future developments in this dynamic field.
An Enhanced-State Reinforcement Learning Algorithm for Multi-Task Fusion in Large-Scale Recommender Systems
Authors: Peng Liu, Jiawei Zhu, Cong Xu, Ming Zhao, Bin Wang
Date: 2024-09-18 00:00:00
Tasks: Multi-Task Learning, Recommendation Systems, Reinforcement Learning (RL)

As the last key stage of Recommender Systems (RSs), Multi-Task Fusion (MTF) is in charge of combining multiple scores predicted by Multi-Task Learning (MTL) into a final score to maximize user satisfaction, which decides the ultimate recommendation results. In recent years, to maximize long-term user satisfaction within a recommendation session, Reinforcement Learning (RL) is widely used for MTF in large-scale RSs. However, limited by their modeling pattern, all the current RL-MTF methods can only utilize user features as the state to generate actions for each user, but unable to make use of item features and other valuable features, which leads to suboptimal results. Addressing this problem is a challenge that requires breaking through the current modeling pattern of RL-MTF. To solve this problem, we propose a novel method called Enhanced-State RL for MTF in RSs. Unlike the existing methods mentioned above, our method first defines user features, item features, and other valuable features collectively as the enhanced state; then proposes a novel actor and critic learning process to utilize the enhanced state to make much better action for each user-item pair. To the best of our knowledge, this novel modeling pattern is being proposed for the first time in the field of RL-MTF. We conduct extensive offline and online experiments in a large-scale RS. The results demonstrate that our model outperforms other models significantly. Enhanced-State RL has been fully deployed in our RS more than half a year, improving +3.84% user valid consumption and +0.58% user duration time compared to baseline.
Hard-Label Cryptanalytic Extraction of Neural Network Models
Authors: Yi Chen, Xiaoyang Dong, Jian Guo, Yantian Shen, Anyu Wang, XiaoYun Wang
Date: 2024-09-18 00:00:00
Tasks: Benchmarking

The machine learning problem of extracting neural network parameters has been proposed for nearly three decades. Functionally equivalent extraction is a crucial goal for research on this problem. When the adversary has access to the raw output of neural networks, various attacks, including those presented at CRYPTO 2020 and EUROCRYPT 2024, have successfully achieved this goal. However, this goal is not achieved when neural networks operate under a hard-label setting where the raw output is inaccessible. In this paper, we propose the first attack that theoretically achieves functionally equivalent extraction under the hard-label setting, which applies to ReLU neural networks. The effectiveness of our attack is validated through practical experiments on a wide range of ReLU neural networks, including neural networks trained on two real benchmarking datasets (MNIST, CIFAR10) widely used in computer vision. For a neural network consisting of $10^5$ parameters, our attack only requires several hours on a single core.
Enhancing PM2.5 Data Imputation and Prediction in Air Quality Monitoring Networks Using a KNN-SINDy Hybrid Model
Authors: Yohan Choi, Boaz Choi, Jachin Choi
Date: 2024-09-18 00:00:00
Tasks: Imputation, Management

Air pollution, particularly particulate matter (PM2.5), poses significant risks to public health and the environment, necessitating accurate prediction and continuous monitoring for effective air quality management. However, air quality monitoring (AQM) data often suffer from missing records due to various technical difficulties. This study explores the application of Sparse Identification of Nonlinear Dynamics (SINDy) for imputing missing PM2.5 data by predicting, using training data from 2016, and comparing its performance with the established Soft Impute (SI) and K-Nearest Neighbors (KNN) methods.
PieClam: A Universal Graph Autoencoder Based on Overlapping Inclusive and Exclusive Communities
Authors: Daniel Zilberg, Ron Levie
Date: 2024-09-18 00:00:00
Tasks: Anomaly Detection, Decoder, Graph Anomaly Detection, Graph Similarity

We propose PieClam (Prior Inclusive Exclusive Cluster Affiliation Model): a probabilistic graph model for representing any graph as overlapping generalized communities. Our method can be interpreted as a graph autoencoder: nodes are embedded into a code space by an algorithm that maximizes the log-likelihood of the decoded graph, given the input graph. PieClam is a community affiliation model that extends well-known methods like BigClam in two main manners. First, instead of the decoder being defined via pairwise interactions between the nodes in the code space, we also incorporate a learned prior on the distribution of nodes in the code space, turning our method into a graph generative model. Secondly, we generalize the notion of communities by allowing not only sets of nodes with strong connectivity, which we call inclusive communities, but also sets of nodes with strong disconnection, which we call exclusive communities. To model both types of communities, we propose a new type of decoder based the Lorentz inner product, which we prove to be much more expressive than standard decoders based on standard inner products or norm distances. By introducing a new graph similarity measure, that we call the log cut distance, we show that PieClam is a universal autoencoder, able to uniformly approximately reconstruct any graph. Our method is shown to obtain competitive performance in graph anomaly detection benchmarks.
Time-Series Forecasting, Knowledge Distillation, and Refinement within a Multimodal PDE Foundation Model
Authors: Derek Jollie, Jingmin Sun, Zecheng Zhang, Hayden Schaeffer
Date: 2024-09-17 00:00:00
Tasks: Knowledge Distillation, Operator learning, Time Series, Time Series Forecasting

Symbolic encoding has been used in multi-operator learning as a way to embed additional information for distinct time-series data. For spatiotemporal systems described by time-dependent partial differential equations, the equation itself provides an additional modality to identify the system. The utilization of symbolic expressions along side time-series samples allows for the development of multimodal predictive neural networks. A key challenge with current approaches is that the symbolic information, i.e. the equations, must be manually preprocessed (simplified, rearranged, etc.) to match and relate to the existing token library, which increases costs and reduces flexibility, especially when dealing with new differential equations. We propose a new token library based on SymPy to encode differential equations as an additional modality for time-series models. The proposed approach incurs minimal cost, is automated, and maintains high prediction accuracy for forecasting tasks. Additionally, we include a Bayesian filtering module that connects the different modalities to refine the learned equation. This improves the accuracy of the learned symbolic representation and the predicted time-series.
DiffESM: Conditional Emulation of Temperature and Precipitation in Earth System Models with 3D Diffusion Models
Authors: Seth Bassetti, Brian Hutchinson, Claudia Tebaldi, Ben Kravitz
Date: 2024-09-17 00:00:00

Earth System Models (ESMs) are essential for understanding the interaction between human activities and the Earth's climate. However, the computational demands of ESMs often limit the number of simulations that can be run, hindering the robust analysis of risks associated with extreme weather events. While low-cost climate emulators have emerged as an alternative to emulate ESMs and enable rapid analysis of future climate, many of these emulators only provide output on at most a monthly frequency. This temporal resolution is insufficient for analyzing events that require daily characterization, such as heat waves or heavy precipitation. We propose using diffusion models, a class of generative deep learning models, to effectively downscale ESM output from a monthly to a daily frequency. Trained on a handful of ESM realizations, reflecting a wide range of radiative forcings, our DiffESM model takes monthly mean precipitation or temperature as input, and is capable of producing daily values with statistical characteristics close to ESM output. Combined with a low-cost emulator providing monthly means, this approach requires only a small fraction of the computational resources needed to run a large ensemble. We evaluate model behavior using a number of extreme metrics, showing that DiffESM closely matches the spatio-temporal behavior of the ESM output it emulates in terms of the frequency and spatial characteristics of phenomena such as heat waves, dry spells, or rainfall intensity.
The Sample Complexity of Smooth Boosting and the Tightness of the Hardcore Theorem
Authors: Guy Blanc, Alexandre Hayderi, Caleb Koch, Li-Yang Tan
Date: 2024-09-17 00:00:00
Tasks: Learning Theory

Smooth boosters generate distributions that do not place too much weight on any given example. Originally introduced for their noise-tolerant properties, such boosters have also found applications in differential privacy, reproducibility, and quantum learning theory. We study and settle the sample complexity of smooth boosting: we exhibit a class that can be weak learned to $\gamma$-advantage over smooth distributions with $m$ samples, for which strong learning over the uniform distribution requires $\tilde{\Omega}(1/\gamma^2)\cdot m$ samples. This matches the overhead of existing smooth boosters and provides the first separation from the setting of distribution-independent boosting, for which the corresponding overhead is $O(1/\gamma)$. Our work also sheds new light on Impagliazzo's hardcore theorem from complexity theory, all known proofs of which can be cast in the framework of smooth boosting. For a function $f$ that is mildly hard against size-$s$ circuits, the hardcore theorem provides a set of inputs on which $f$ is extremely hard against size-$s'$ circuits. A downside of this important result is the loss in circuit size, i.e. that $s' \ll s$. Answering a question of Trevisan, we show that this size loss is necessary and in fact, the parameters achieved by known proofs are the best possible.
Outlier Detection with Cluster Catch Digraphs
Authors: Rui Shi, Nedret Billor, Elvan Ceyhan
Date: 2024-09-17 00:00:00
Tasks: Clustering, Outlier Detection

This paper introduces a novel family of outlier detection algorithms based on Cluster Catch Digraphs (CCDs), specifically tailored to address the challenges of high dimensionality and varying cluster shapes, which deteriorate the performance of most traditional outlier detection methods. We propose the Uniformity-Based CCD with Mutual Catch Graph (U-MCCD), the Uniformity- and Neighbor-Based CCD with Mutual Catch Graph (UN-MCCD), and their shape-adaptive variants (SU-MCCD and SUN-MCCD), which are designed to detect outliers in data sets with arbitrary cluster shapes and high dimensions. We present the advantages and shortcomings of these algorithms and provide the motivation or need to define each particular algorithm. Through comprehensive Monte Carlo simulations, we assess their performance and demonstrate the robustness and effectiveness of our algorithms across various settings and contamination levels. We also illustrate the use of our algorithms on various real-life data sets. The U-MCCD algorithm efficiently identifies outliers while maintaining high true negative rates, and the SU-MCCD algorithm shows substantial improvement in handling non-uniform clusters. Additionally, the UN-MCCD and SUN-MCCD algorithms address the limitations of existing methods in high-dimensional spaces by utilizing Nearest Neighbor Distances (NND) for clustering and outlier detection. Our results indicate that these novel algorithms offer substantial advancements in the accuracy and adaptability of outlier detection, providing a valuable tool for various real-world applications. Keyword: Outlier detection, Graph-based clustering, Cluster catch digraphs, $k$-nearest-neighborhood, Mutual catch graphs, Nearest neighbor distance.