pwc-archive/papers-with-abstracts huggingface dataset:
Adaptation of uncertainty-penalized Bayesian information criterion for parametric partial differential equation discovery
Authors: Pongpisit Thanasutives, Ken-ichi Fukui
Date: 2024-08-15 00:00:00
Tasks: Equation Discovery, Model Selection

Data-driven discovery of partial differential equations (PDEs) has emerged as a promising approach for deriving governing physics when domain knowledge about observed data is limited. Despite recent progress, the identification of governing equations and their parametric dependencies using conventional information criteria remains challenging in noisy situations, as the criteria tend to select overly complex PDEs. In this paper, we introduce an extension of the uncertainty-penalized Bayesian information criterion (UBIC), which is adapted to solve parametric PDE discovery problems efficiently without requiring computationally expensive PDE simulations. This extended UBIC uses quantified PDE uncertainty over different temporal or spatial points to prevent overfitting in model selection. The UBIC is computed with data transformation based on power spectral densities to discover the governing parametric PDE that truly captures qualitative features in frequency space with a few significant terms and their parametric dependencies (i.e., the varying PDE coefficients), evaluated with confidence intervals. Numerical experiments on canonical PDEs demonstrate that our extended UBIC can identify the true number of terms and their varying coefficients accurately, even in the presence of noise. The code is available at \url{https://github.com/Pongpisit-Thanasutives/parametric-discovery}.
Independent Policy Mirror Descent for Markov Potential Games: Scaling to Large Number of Players
Authors: Pragnya Alatur, Anas Barakat, Niao He
Date: 2024-08-15 00:00:00
Tasks: Multi-agent Reinforcement Learning

Markov Potential Games (MPGs) form an important sub-class of Markov games, which are a common framework to model multi-agent reinforcement learning problems. In particular, MPGs include as a special case the identical-interest setting where all the agents share the same reward function. Scaling the performance of Nash equilibrium learning algorithms to a large number of agents is crucial for multi-agent systems. To address this important challenge, we focus on the independent learning setting where agents can only have access to their local information to update their own policy. In prior work on MPGs, the iteration complexity for obtaining $\epsilon$-Nash regret scales linearly with the number of agents $N$. In this work, we investigate the iteration complexity of an independent policy mirror descent (PMD) algorithm for MPGs. We show that PMD with KL regularization, also known as natural policy gradient, enjoys a better $\sqrt{N}$ dependence on the number of agents, improving over PMD with Euclidean regularization and prior work. Furthermore, the iteration complexity is also independent of the sizes of the agents' action spaces.
Extracting Sentence Embeddings from Pretrained Transformer Models
Authors: Lukas Stankevičius, Mantas Lukoševičius
Date: 2024-08-15 00:00:00
Tasks: Clustering, Retrieval-augmented Generation, Semantic Textual Similarity, Sentence, Sentence Embedding, Sentence-Embedding, Sentence Embeddings, Short Text Clustering, STS, Text Clustering

Pre-trained transformer models shine in many natural language processing tasks and therefore are expected to bear the representation of the input sentence or text meaning. These sentence-level embeddings are also important in retrieval-augmented generation. But do commonly used plain averaging or prompt templates sufficiently capture and represent the underlying meaning? After providing a comprehensive review of existing sentence embedding extraction and refinement methods, we thoroughly test different combinations and our original extensions of the most promising ones on pretrained models. Namely, given 110 M parameters, BERT's hidden representations from multiple layers, and many tokens, we try diverse ways to extract optimal sentence embeddings. We test various token aggregation and representation post-processing techniques. We also test multiple ways of using a general Wikitext dataset to complement BERT's sentence embeddings. All methods are tested on eight Semantic Textual Similarity (STS), six short text clustering, and twelve classification tasks. We also evaluate our representation-shaping techniques on other static models, including random token representations. Proposed representation extraction methods improve the performance on STS and clustering tasks for all models considered. Very high improvements for static token-based models, especially random embeddings for STS tasks, almost reach the performance of BERT-derived representations. Our work shows that the representation-shaping techniques significantly improve sentence embeddings extracted from BERT-based and simple baseline models.
Universality of Real Minimal Complexity Reservoir
Authors: Robert Simon Fong, Boyu Li, Peter Tiňo
Date: 2024-08-15 00:00:00

Reservoir Computing (RC) models, a subclass of recurrent neural networks, are distinguished by their fixed, non-trainable input layer and dynamically coupled reservoir, with only the static readout layer being trained. This design circumvents the issues associated with backpropagating error signals through time, thereby enhancing both stability and training efficiency. RC models have been successfully applied across a broad range of application domains. Crucially, they have been demonstrated to be universal approximators of time-invariant dynamic filters with fading memory, under various settings of approximation norms and input driving sources. Simple Cycle Reservoirs (SCR) represent a specialized class of RC models with a highly constrained reservoir architecture, characterized by uniform ring connectivity and binary input-to-reservoir weights with an aperiodic sign pattern. For linear reservoirs, given the reservoir size, the reservoir construction has only one degree of freedom -- the reservoir cycle weight. Such architectures are particularly amenable to hardware implementations without significant performance degradation in many practical tasks. In this study we endow these observations with solid theoretical foundations by proving that SCRs operating in real domain are universal approximators of time-invariant dynamic filters with fading memory. Our results supplement recent research showing that SCRs in the complex domain can approximate, to arbitrary precision, any unrestricted linear reservoir with a non-linear readout. We furthermore introduce a novel method to drastically reduce the number of SCR units, making such highly constrained architectures natural candidates for low-complexity hardware implementations. Our findings are supported by empirical studies on real-world time series datasets.
BINDy -- Bayesian identification of nonlinear dynamics with reversible-jump Markov-chain Monte-Carlo
Authors: Max D. Champneys, Timothy J. Rogers
Date: 2024-08-15 00:00:00
Tasks: Dictionary Learning

Model parsimony is an important \emph{cognitive bias} in data-driven modelling that aids interpretability and helps to prevent over-fitting. Sparse identification of nonlinear dynamics (SINDy) methods are able to learn sparse representations of complex dynamics directly from data, given a basis of library functions. In this work, a novel Bayesian treatment of dictionary learning system identification, as an alternative to SINDy, is envisaged. The proposed method -- Bayesian identification of nonlinear dynamics (BINDy) -- is distinct from previous approaches in that it targets the full joint posterior distribution over both the terms in the library and their parameterisation in the model. This formulation confers the advantage that an arbitrary prior may be placed over the model structure to produce models that are sparse in the model space rather than in parameter space. Because this posterior is defined over parameter vectors that can change in dimension, the inference cannot be performed by standard techniques. Instead, a Gibbs sampler based on reversible-jump Markov-chain Monte-Carlo is proposed. BINDy is shown to compare favourably to ensemble SINDy in three benchmark case-studies. In particular, it is seen that the proposed method is better able to assign high probability to correct model terms.
DATTA: Towards Diversity Adaptive Test-Time Adaptation in Dynamic Wild World
Authors: Chuyang Ye, Dongyan Wei, Zhendong Liu, Yuanyi Pang, Yixi Lin, Jiarong Liao, Qinting Jiang, Xianghua Fu, Qing Li, Jingyan Jiang
Date: 2024-08-15 00:00:00
Tasks: Diversity, Test-time Adaptation

Test-time adaptation (TTA) effectively addresses distribution shifts between training and testing data by adjusting models on test samples, which is crucial for improving model inference in real-world applications. However, traditional TTA methods typically follow a fixed pattern to address the dynamic data patterns (low-diversity or high-diversity patterns) often leading to performance degradation and consequently a decline in Quality of Experience (QoE). The primary issues we observed are:Different scenarios require different normalization methods (e.g., Instance Normalization is optimal in mixed domains but not in static domains). Model fine-tuning can potentially harm the model and waste time.Hence, it is crucial to design strategies for effectively measuring and managing distribution diversity to minimize its negative impact on model performance. Based on these observations, this paper proposes a new general method, named Diversity Adaptive Test-Time Adaptation (DATTA), aimed at improving QoE. DATTA dynamically selects the best batch normalization methods and fine-tuning strategies by leveraging the Diversity Score to differentiate between high and low diversity score batches. It features three key components: Diversity Discrimination (DD) to assess batch diversity, Diversity Adaptive Batch Normalization (DABN) to tailor normalization methods based on DD insights, and Diversity Adaptive Fine-Tuning (DAFT) to selectively fine-tune the model. Experimental results show that our method achieves up to a 21% increase in accuracy compared to state-of-the-art methodologies, indicating that our method maintains good model performance while demonstrating its robustness. Our code will be released soon.
An Efficient Continuous Control Perspective for Reinforcement-Learning-based Sequential Recommendation
Authors: Jun Wang, Likang Wu, Qi Liu, Yu Yang
Date: 2024-08-15 00:00:00
Tasks: continuous-control, Continuous Control, Recommendation Systems, Sequential Recommendation

Sequential recommendation, where user preference is dynamically inferred from sequential historical behaviors, is a critical task in recommender systems (RSs). To further optimize long-term user engagement, offline reinforcement-learning-based RSs have become a mainstream technique as they provide an additional advantage in avoiding global explorations that may harm online users' experiences. However, previous studies mainly focus on discrete action and policy spaces, which might have difficulties in handling dramatically growing items efficiently. To mitigate this issue, in this paper, we aim to design an algorithmic framework applicable to continuous policies. To facilitate the control in the low-dimensional but dense user preference space, we propose an \underline{\textbf{E}}fficient \underline{\textbf{Co}}ntinuous \underline{\textbf{C}}ontrol framework (ECoC). Based on a statistically tested assumption, we first propose the novel unified action representation abstracted from normalized user and item spaces. Then, we develop the corresponding policy evaluation and policy improvement procedures. During this process, strategic exploration and directional control in terms of unified actions are carefully designed and crucial to final recommendation decisions. Moreover, beneficial from unified actions, the conservatism regularization for policies and value functions are combined and perfectly compatible with the continuous framework. The resulting dual regularization ensures the successful offline training of RL-based recommendation policies. Finally, we conduct extensive experiments to validate the effectiveness of our framework. The results show that compared to the discrete baselines, our ECoC is trained far more efficiently. Meanwhile, the final policies outperform baselines in both capturing the offline data and gaining long-term rewards.
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
Authors: Nicholas J. Williams, Lara Kabalan, Ljiljana Stojanovic, Viktor Zolyomi, Edward O. Pyzer-Knapp
Date: 2024-08-15 00:00:00
Tasks: Computational chemistry

A significant challenge in computational chemistry is developing approximations that accelerate \emph{ab initio} methods while preserving accuracy. Machine learning interatomic potentials (MLIPs) have emerged as a promising solution for constructing atomistic potentials that can be transferred across different molecular and crystalline systems. Most MLIPs are trained only on energies and forces in vacuum, while an improved description of the potential energy surface could be achieved by including the curvature of the potential energy surface. We present Hessian QM9, the first database of equilibrium configurations and numerical Hessian matrices, consisting of 41,645 molecules from the QM9 dataset at the $\omega$B97x/6-31G* level. Molecular Hessians were calculated in vacuum, as well as water, tetrahydrofuran, and toluene using an implicit solvation model. To demonstrate the utility of this dataset, we show that incorporating second derivatives of the potential energy surface into the loss function of a MLIP significantly improves the prediction of vibrational frequencies in all solvent environments, thus making this dataset extremely useful for studying organic molecules in realistic solvent environments for experimental characterization.
Inversion-DeepONet: A Novel DeepONet-Based Network with Encoder-Decoder for Full Waveform Inversion
Authors: Zekai Guo, Lihui Chai, Shengjun Huang, Ye Li
Date: 2024-08-15 00:00:00
Tasks: Decoder, Geophysics

Full waveform inversion (FWI) plays a crucial role in the field of geophysics. There has been lots of research about applying deep learning (DL) methods to FWI. The success of DL-FWI relies significantly on the quantity and diversity of the datasets. Nevertheless, existing FWI datasets, like OpenFWI, where sources have fixed locations or identical frequencies, provide limited information and do not represent the complex real-world scene. For instance, low frequencies help in resolving larger-scale structures. High frequencies allow for a more detailed subsurface features. %A single source frequency is insufficient to describe subsurface structural properties. We consider that simultaneously using sources with different frequencies, instead of performing inversion using low frequencies data and then gradually introducing higher frequencies data, has rationale and potential advantages. Hence, we develop three enhanced datasets based on OpenFWI where each source have varying locations, frequencies or both. Moreover, we propose a novel deep operator network (DeepONet) architecture Inversion-DeepONet for FWI. We utilize convolutional neural network (CNN) to extract the features from seismic data in branch net. Source parameters, such as locations and frequencies, are fed to trunk net. Then another CNN is employed as the decoder of DeepONet to reconstruct the velocity models more effectively. Through experiments, we confirm the superior performance on accuracy and generalization ability of our network, compared with existing data-driven FWI methods.
Experimental evaluation of offline reinforcement learning for HVAC control in buildings
Authors: Jun Wang, Linyan Li, Qi Liu, Yu Yang
Date: 2024-08-15 00:00:00
Tasks: Offline RL, Reinforcement Learning (RL)

Reinforcement learning (RL) techniques have been increasingly investigated for dynamic HVAC control in buildings. However, most studies focus on exploring solutions in online or off-policy scenarios without discussing in detail the implementation feasibility or effectiveness of dealing with purely offline datasets or trajectories. The lack of these works limits the real-world deployment of RL-based HVAC controllers, especially considering the abundance of historical data. To this end, this paper comprehensively evaluates the strengths and limitations of state-of-the-art offline RL algorithms by conducting analytical and numerical studies. The analysis is conducted from two perspectives: algorithms and dataset characteristics. As a prerequisite, the necessity of applying offline RL algorithms is first confirmed in two building environments. The ability of observation history modeling to reduce violations and enhance performance is subsequently studied. Next, the performance of RL-based controllers under datasets with different qualitative and quantitative conditions is investigated, including constraint satisfaction and power consumption. Finally, the sensitivity of certain hyperparameters is also evaluated. The results indicate that datasets of a certain suboptimality level and relatively small scale can be utilized to effectively train a well-performed RL-based HVAC controller. Specifically, such controllers can reduce at most 28.5% violation ratios of indoor temperatures and achieve at most 12.1% power savings compared to the baseline controller. In summary, this paper presents our well-structured investigations and new findings when applying offline reinforcement learning to building HVAC systems.
Coupling without Communication and Drafter-Invariant Speculative Decoding
Authors: Majid Daliri, Christopher Musco, Ananda Theertha Suresh
Date: 2024-08-15 00:00:00
Tasks: Text Generation

Suppose Alice has a distribution $P$ and Bob has a distribution $Q$. Alice wants to draw a sample $a\sim P$ and Bob a sample $b \sim Q$ such that $a = b$ with as high of probability as possible. It is well-known that, by sampling from an optimal coupling between the distributions, Alice and Bob can achieve $\Pr[a = b] = 1 - D_{TV}(P,Q)$, where $D_{TV}(P,Q)$ is the total variation distance between $P$ and $Q$. What if Alice and Bob must solve this same problem \emph{without communicating at all?} Perhaps surprisingly, with access to public randomness, they can still achieve $\Pr[a = b] \geq \frac{1 - D_{TV}(P,Q)}{1 + D_{TV}(P,Q)} \geq 1-2D_{TV}(P,Q)$ using a simple protocol based on the Weighted MinHash algorithm. This bound was shown to be optimal in the worst-case by [Bavarian et al., 2020]. In this work, we revisit the communication-free coupling problem. We provide a simpler proof of the optimality result from [Bavarian et al., 2020]. We show that, while the worst-case success probability of Weighted MinHash cannot be improved, an equally simple protocol based on Gumbel sampling offers a Pareto improvement: for every pair of distributions $P, Q$, Gumbel sampling achieves an equal or higher value of $\Pr[a = b]$ than Weighted MinHash. Importantly, this improvement translates to practice. We demonstrate an application of communication-free coupling to \emph{speculative decoding}, a recent method for accelerating autoregressive large language models [Leviathan, Kalman, Matias, ICML 2023]. We show that communication-free protocols can be used to contruct \emph{\CSD{}} schemes, which have the desirable property that their output is fixed given a fixed random seed, regardless of what drafter is used for speculation. In experiments on a language generation task, Gumbel sampling outperforms Weighted MinHash. Code is available at https://github.com/majid-daliri/DISD.
Addressing Skewed Heterogeneity via Federated Prototype Rectification with Personalization
Authors: Shunxin Guo, Hongsong Wang, Shuxia Lin, Zhiqiang Kou, Xin Geng
Date: 2024-08-15 00:00:00
Tasks: Federated Learning

Federated learning is an efficient framework designed to facilitate collaborative model training across multiple distributed devices while preserving user data privacy. A significant challenge of federated learning is data-level heterogeneity, i.e., skewed or long-tailed distribution of private data. Although various methods have been proposed to address this challenge, most of them assume that the underlying global data is uniformly distributed across all clients. This paper investigates data-level heterogeneity federated learning with a brief review and redefines a more practical and challenging setting called Skewed Heterogeneous Federated Learning (SHFL). Accordingly, we propose a novel Federated Prototype Rectification with Personalization which consists of two parts: Federated Personalization and Federated Prototype Rectification. The former aims to construct balanced decision boundaries between dominant and minority classes based on private data, while the latter exploits both inter-class discrimination and intra-class consistency to rectify empirical prototypes. Experiments on three popular benchmarks show that the proposed approach outperforms current state-of-the-art methods and achieves balanced performance in both personalization and generalization.
Robust Offline Active Learning on Graphs
Authors: Yuanchen Wu, Yubai Yuan
Date: 2024-08-15 00:00:00
Tasks: Active Learning, Informativeness

We consider the problem of active learning on graphs, which has crucial applications in many real-world networks where labeling node responses is expensive. In this paper, we propose an offline active learning method that selects nodes to query by explicitly incorporating information from both the network structure and node covariates. Building on graph signal recovery theories and the random spectral sparsification technique, the proposed method adopts a two-stage biased sampling strategy that takes both informativeness and representativeness into consideration for node querying. Informativeness refers to the complexity of graph signals that are learnable from the responses of queried nodes, while representativeness refers to the capacity of queried nodes to control generalization errors given noisy node-level information. We establish a theoretical relationship between generalization error and the number of nodes selected by the proposed method. Our theoretical results demonstrate the trade-off between informativeness and representativeness in active learning. Extensive numerical experiments show that the proposed method is competitive with existing graph-based active learning methods, especially when node covariates and responses contain noises. Additionally, the proposed method is applicable to both regression and classification tasks on graphs.
A Single Channel-Based Neonatal Sleep-Wake Classification using Hjorth Parameters and Improved Gradient Boosting
Authors: Muhammad Arslan, Muhammad Mubeen, Saadullah Farooq Abbasi, Muhammad Shahbaz Khan, Wadii Boulila, Jawad Ahmad
Date: 2024-08-15 00:00:00
Tasks: Classification, EEG, Sleep Quality

Sleep plays a crucial role in neonatal development. Monitoring the sleep patterns in neonates in a Neonatal Intensive Care Unit (NICU) is imperative for understanding the maturation process. While polysomnography (PSG) is considered the best practice for sleep classification, its expense and reliance on human annotation pose challenges. Existing research often relies on multichannel EEG signals; however, concerns arise regarding the vulnerability of neonates and the potential impact on their sleep quality. This paper introduces a novel approach to neonatal sleep stage classification using a single-channel gradient boosting algorithm with Hjorth features. The gradient boosting parameters are fine-tuned using random search cross-validation (randomsearchCV), achieving an accuracy of 82.35% for neonatal sleep-wake classification. Validation is conducted through 5-fold cross-validation. The proposed algorithm not only enhances existing neonatal sleep algorithms but also opens avenues for broader applications.