pwc-archive/papers-with-abstracts huggingface dataset:
Iterated Denoising Energy Matching for Sampling from Boltzmann Densities
Authors: Tara Akhound-Sadegh, Jarrid Rector-Brooks, Avishek Joey Bose, Sarthak Mittal, Pablo Lemos, Cheng-Hao Liu, Marcin Sendera, Siamak Ravanbakhsh, Gauthier Gidel, Yoshua Bengio, Nikolay Malkin, Alexander Tong
Date: 2024-02-09 00:00:00
Tasks: Denoising, Efficient Exploration

Efficiently generating statistically independent samples from an unnormalized probability distribution, such as equilibrium samples of many-body systems, is a foundational problem in science. In this paper, we propose Iterated Denoising Energy Matching (iDEM), an iterative algorithm that uses a novel stochastic score matching objective leveraging solely the energy function and its gradient -- and no data samples -- to train a diffusion-based sampler. Specifically, iDEM alternates between (I) sampling regions of high model density from a diffusion-based sampler and (II) using these samples in our stochastic matching objective to further improve the sampler. iDEM is scalable to high dimensions as the inner matching objective, is simulation-free, and requires no MCMC samples. Moreover, by leveraging the fast mode mixing behavior of diffusion, iDEM smooths out the energy landscape enabling efficient exploration and learning of an amortized sampler. We evaluate iDEM on a suite of tasks ranging from standard synthetic energy functions to invariant $n$-body particle systems. We show that the proposed approach achieves state-of-the-art performance on all metrics and trains $2-5\times$ faster, which allows it to be the first method to train using energy on the challenging $55$-particle Lennard-Jones system.
AI enhanced data assimilation and uncertainty quantification applied to Geological Carbon Storage
Authors: G. S. Seabra, N. T. Mücke, V. L. S. Silva, D. Voskov, F. Vossepoel
Date: 2024-02-09 00:00:00
Tasks: Uncertainty Quantification

This study investigates the integration of machine learning (ML) and data assimilation (DA) techniques, focusing on implementing surrogate models for Geological Carbon Storage (GCS) projects while maintaining high fidelity physical results in posterior states. Initially, we evaluate the surrogate modeling capability of two distinct machine learning models, Fourier Neural Operators (FNOs) and Transformer UNet (T-UNet), in the context of CO$_2$ injection simulations within channelized reservoirs. We introduce the Surrogate-based hybrid ESMDA (SH-ESMDA), an adaptation of the traditional Ensemble Smoother with Multiple Data Assimilation (ESMDA). This method uses FNOs and T-UNet as surrogate models and has the potential to make the standard ESMDA process at least 50% faster or more, depending on the number of assimilation steps. Additionally, we introduce Surrogate-based Hybrid RML (SH-RML), a variational data assimilation approach that relies on the randomized maximum likelihood (RML) where both the FNO and the T-UNet enable the computation of gradients for the optimization of the objective function, and a high-fidelity model is employed for the computation of the posterior states. Our comparative analyses show that SH-RML offers better uncertainty quantification compared to conventional ESMDA for the case study.
Real-World Fluid Directed Rigid Body Control via Deep Reinforcement Learning
Authors: Mohak Bhardwaj, Thomas Lampe, Michael Neunert, Francesco Romano, Abbas Abdolmaleki, Arunkumar Byravan, Markus Wulfmeier, Martin Riedmiller, Jonas Buchli
Date: 2024-02-08 00:00:00
Tasks: Deep Reinforcement Learning, Offline RL, Reinforcement Learning (RL)

Recent advances in real-world applications of reinforcement learning (RL) have relied on the ability to accurately simulate systems at scale. However, domains such as fluid dynamical systems exhibit complex dynamic phenomena that are hard to simulate at high integration rates, limiting the direct application of modern deep RL algorithms to often expensive or safety critical hardware. In this work, we introduce "Box o Flows", a novel benchtop experimental control system for systematically evaluating RL algorithms in dynamic real-world scenarios. We describe the key components of the Box o Flows, and through a series of experiments demonstrate how state-of-the-art model-free RL algorithms can synthesize a variety of complex behaviors via simple reward specifications. Furthermore, we explore the role of offline RL in data-efficient hypothesis testing by reusing past experiences. We believe that the insights gained from this preliminary study and the availability of systems like the Box o Flows support the way forward for developing systematic RL algorithms that can be generally applied to complex, dynamical systems. Supplementary material and videos of experiments are available at https://sites.google.com/view/box-o-flows/home.
Descriptive Kernel Convolution Network with Improved Random Walk Kernel
Authors: Meng-Chieh Lee, Lingxiao Zhao, Leman Akoglu
Date: 2024-02-08 00:00:00
Tasks: Descriptive, Feature Engineering, Graph Learning

Graph kernels used to be the dominant approach to feature engineering for structured data, which are superseded by modern GNNs as the former lacks learnability. Recently, a suite of Kernel Convolution Networks (KCNs) successfully revitalized graph kernels by introducing learnability, which convolves input with learnable hidden graphs using a certain graph kernel. The random walk kernel (RWK) has been used as the default kernel in many KCNs, gaining increasing attention. In this paper, we first revisit the RWK and its current usage in KCNs, revealing several shortcomings of the existing designs, and propose an improved graph kernel RWK+, by introducing color-matching random walks and deriving its efficient computation. We then propose RWK+CN, a KCN that uses RWK+ as the core kernel to learn descriptive graph features with an unsupervised objective, which can not be achieved by GNNs. Further, by unrolling RWK+, we discover its connection with a regular GCN layer, and propose a novel GNN layer RWK+Conv. In the first part of experiments, we demonstrate the descriptive learning ability of RWK+CN with the improved random walk kernel RWK+ on unsupervised pattern mining tasks; in the second part, we show the effectiveness of RWK+ for a variety of KCN architectures and supervised graph learning tasks, and demonstrate the expressiveness of RWK+Conv layer, especially on the graph-level tasks. RWK+ and RWK+Conv adapt to various real-world applications, including web applications such as bot detection in a web-scale Twitter social network, and community classification in Reddit social interaction networks.
ActiveDP: Bridging Active Learning and Data Programming
Authors: Naiqing Guan, Nick Koudas
Date: 2024-02-08 00:00:00
Tasks: Active Learning

Modern machine learning models require large labelled datasets to achieve good performance, but manually labelling large datasets is expensive and time-consuming. The data programming paradigm enables users to label large datasets efficiently but produces noisy labels, which deteriorates the downstream model's performance. The active learning paradigm, on the other hand, can acquire accurate labels but only for a small fraction of instances. In this paper, we propose ActiveDP, an interactive framework bridging active learning and data programming together to generate labels with both high accuracy and coverage, combining the strengths of both paradigms. Experiments show that ActiveDP outperforms previous weak supervision and active learning approaches and consistently performs well under different labelling budgets.
Intelligent Mode-switching Framework for Teleoperation
Authors: Burak Kizilkaya, Changyang She, Guodong Zhao, Muhammad Ali Imran
Date: 2024-02-08 00:00:00
Tasks: Decision Making, Deep Reinforcement Learning, Intent Detection

Teleoperation can be very difficult due to limited perception, high communication latency, and limited degrees of freedom (DoFs) at the operator side. Autonomous teleoperation is proposed to overcome this difficulty by predicting user intentions and performing some parts of the task autonomously to decrease the demand on the operator and increase the task completion rate. However, decision-making for mode-switching is generally assumed to be done by the operator, which brings an extra DoF to be controlled by the operator and introduces extra mental demand. On the other hand, the communication perspective is not investigated in the current literature, although communication imperfections and resource limitations are the main bottlenecks for teleoperation. In this study, we propose an intelligent mode-switching framework by jointly considering mode-switching and communication systems. User intention recognition is done at the operator side. Based on user intention recognition, a deep reinforcement learning (DRL) agent is trained and deployed at the operator side to seamlessly switch between autonomous and teleoperation modes. A real-world data set is collected from our teleoperation testbed to train both user intention recognition and DRL algorithms. Our results show that the proposed framework can achieve up to 50% communication load reduction with improved task completion probability.
Direct Acquisition Optimization for Low-Budget Active Learning
Authors: Zhuokai Zhao, Yibo Jiang, Yuxin Chen
Date: 2024-02-08 00:00:00
Tasks: Active Learning

Active Learning (AL) has gained prominence in integrating data-intensive machine learning (ML) models into domains with limited labeled data. However, its effectiveness diminishes significantly when the labeling budget is low. In this paper, we first empirically observe the performance degradation of existing AL algorithms in the low-budget settings, and then introduce Direct Acquisition Optimization (DAO), a novel AL algorithm that optimizes sample selections based on expected true loss reduction. Specifically, DAO utilizes influence functions to update model parameters and incorporates an additional acquisition strategy to mitigate bias in loss estimation. This approach facilitates a more accurate estimation of the overall error reduction, without extensive computations or reliance on labeled data. Experiments demonstrate DAO's effectiveness in low budget settings, outperforming state-of-the-arts approaches across seven benchmarks.
An Inexact Halpern Iteration with Application to Distributionally Robust Optimization
Authors: Ling Liang, Zusen Xu, Kim-Chuan Toh, Jia-Jie Zhu
Date: 2024-02-08 00:00:00

The Halpern iteration for solving monotone inclusion problems has gained increasing interests in recent years due to its simple form and appealing convergence properties. In this paper, we investigate the inexact variants of the scheme in both deterministic and stochastic settings. We conduct extensive convergence analysis and show that by choosing the inexactness tolerances appropriately, the inexact schemes admit an $O(k^{-1})$ convergence rate in terms of the (expected) residue norm. Our results relax the state-of-the-art inexactness conditions employed in the literature while sharing the same competitive convergence properties. We then demonstrate how the proposed methods can be applied for solving two classes of data-driven Wasserstein distributionally robust optimization problems that admit convex-concave min-max optimization reformulations. We highlight its capability of performing inexact computations for distributionally robust learning with stochastic first-order methods and for general nonlinear convex-concave loss functions, which are competitive in the literature.
An operator learning perspective on parameter-to-observable maps
Authors: Daniel Zhengyu Huang, Nicholas H. Nelsen, Margaret Trautner
Date: 2024-02-08 00:00:00
Tasks: Operator learning

Computationally efficient surrogates for parametrized physical models play a crucial role in science and engineering. Operator learning provides data-driven surrogates that map between function spaces. However, instead of full-field measurements, often the available data are only finite-dimensional parametrizations of model inputs or finite observables of model outputs. Building on Fourier Neural Operators, this paper introduces the Fourier Neural Mappings (FNMs) framework that is able to accommodate such finite-dimensional vector inputs or outputs. The paper develops universal approximation theorems for the method. Moreover, in many applications the underlying parameter-to-observable (PtO) map is defined implicitly through an infinite-dimensional operator, such as the solution operator of a partial differential equation. A natural question is whether it is more data-efficient to learn the PtO map end-to-end or first learn the solution operator and subsequently compute the observable from the full-field solution. A theoretical analysis of Bayesian nonparametric regression of linear functionals, which is of independent interest, suggests that the end-to-end approach can actually have worse sample complexity. Extending beyond the theory, numerical results for the FNM approximation of three nonlinear PtO maps demonstrate the benefits of the operator learning perspective that this paper adopts.
Checking the Sufficiently Scattered Condition using a Global Non-Convex Optimization Software
Authors: Nicolas Gillis, Robert Luce
Date: 2024-02-08 00:00:00

The sufficiently scattered condition (SSC) is a key condition in the study of identifiability of various matrix factorization problems, including nonnegative, minimum-volume, symmetric, simplex-structured, and polytopic matrix factorizations. The SSC allows one to guarantee that the computed matrix factorization is unique/identifiable, up to trivial ambiguities. However, this condition is NP-hard to check in general. In this paper, we show that it can however be checked in a reasonable amount of time in realistic scenarios, when the factorization rank is not too large. This is achieved by formulating the problem as a non-convex quadratic optimization problem over a bounded set. We use the global non-convex optimization software Gurobi, and showcase the usefulness of this code on synthetic data sets and on real-world hyperspectral images.
NPSVC++: Nonparallel Classifiers Encounter Representation Learning
Authors: Junhong Zhang, Zhihui Lai, Jie zhou, Guangfei Liang
Date: 2024-02-08 00:00:00
Tasks: Representation Learning

This paper focuses on a specific family of classifiers called nonparallel support vector classifiers (NPSVCs). Different from typical classifiers, the training of an NPSVC involves the minimization of multiple objectives, resulting in the potential concerns of feature suboptimality and class dependency. Consequently, no effective learning scheme has been established to improve NPSVCs' performance through representation learning, especially deep learning. To break this bottleneck, we develop NPSVC++ based on multi-objective optimization, enabling the end-to-end learning of NPSVC and its features. By pursuing Pareto optimality, NPSVC++ theoretically ensures feature optimality across classes, hence effectively overcoming the two issues above. A general learning procedure via duality optimization is proposed, based on which we provide two applicable instances, K-NPSVC++ and D-NPSVC++. The experiments show their superiority over the existing methods and verify the efficacy of NPSVC++.
Capability enhancement of the X-ray micro-tomography system via ML-assisted approaches
Authors: Dhruvi Shah, Shruti Mehta, Ashish Agrawal, Shishir Purohit, Bhaskar Chaudhury
Date: 2024-02-08 00:00:00
Tasks: Decoder, SSIM

Ring artifacts in X-ray micro-CT images are one of the primary causes of concern in their accurate visual interpretation and quantitative analysis. The geometry of X-ray micro-CT scanners is similar to the medical CT machines, except the sample is rotated with a stationary source and detector. The ring artifacts are caused by a defect or non-linear responses in detector pixels during the MicroCT data acquisition. Artifacts in MicroCT images can often be so severe that the images are no longer useful for further analysis. Therefore, it is essential to comprehend the causes of artifacts and potential solutions to maximize image quality. This article presents a convolution neural network (CNN)-based Deep Learning (DL) model inspired by UNet with a series of encoder and decoder units with skip connections for removal of ring artifacts. The proposed architecture has been evaluated using the Structural Similarity Index Measure (SSIM) and Mean Squared Error (MSE). Additionally, the results are compared with conventional filter-based non-ML techniques and are found to be better than the latter.
Decoupled Sequence and Structure Generation for Realistic Antibody Design
Authors: Nayoung Kim, Minsu Kim, Sungsoo Ahn, Jinkyoo Park
Date: 2024-02-08 00:00:00
Tasks: Language Modelling, Protein Language Model

Recently, deep learning has made rapid progress in antibody design, which plays a key role in the advancement of therapeutics. A dominant paradigm is to train a model to jointly generate the antibody sequence and the structure as a candidate. However, the joint generation requires the model to generate both the discrete amino acid categories and the continuous 3D coordinates; this limits the space of possible architectures and may lead to suboptimal performance. In response, we propose an antibody sequence-structure decoupling (ASSD) framework, which separates sequence generation and structure prediction. Although our approach is simple, our idea allows the use of powerful neural architectures and demonstrates notable performance improvements. We also find that the widely used non-autoregressive generators promote sequences with overly repeating tokens. Such sequences are both out-of-distribution and prone to undesirable developability properties that can trigger harmful immune responses in patients. To resolve this, we introduce a composition-based objective that allows an efficient trade-off between high performance and low token repetition. ASSD shows improved performance in various antibody design experiments, while the composition-based objective successfully mitigates token repetition of non-autoregressive models.
Anatomizing Deep Learning Inference in Web Browsers
Authors: QiPeng Wang, Shiqi Jiang, Zhenpeng Chen, Xu Cao, Yuanchun Li, Aoyu Li, Yun Ma, Ting Cao, Xuanzhe Liu
Date: 2024-02-08 00:00:00
Tasks: CPU, Deep Learning, GPU

Web applications have increasingly adopted Deep Learning (DL) through in-browser inference, wherein DL inference performs directly within Web browsers. The actual performance of in-browser inference and its impacts on the quality of experience (QoE) remain unexplored, and urgently require new QoE measurements beyond traditional ones, e.g., mainly focusing on page load time. To bridge this gap, we make the first comprehensive performance measurement of in-browser inference to date. Our approach proposes new metrics to measure in-browser inference: responsiveness, smoothness, and inference accuracy. Our extensive analysis involves 9 representative DL models across Web browsers of 50 popular PC devices and 20 mobile devices. The results reveal that in-browser inference exhibits a substantial latency gap, averaging 16.9 times slower on CPU and 4.9 times slower on GPU compared to native inference on PC devices. The gap on mobile CPU and mobile GPU is 15.8 times and 7.8 times, respectively. Furthermore, we identify contributing factors to such latency gap, including underutilized hardware instruction sets, inherent overhead in the runtime environment, resource contention within the browser, and inefficiencies in software libraries and GPU abstractions. Additionally, in-browser inference imposes significant memory demands, at times exceeding 334.6 times the size of the DL models themselves, partly attributable to suboptimal memory management. We also observe that in-browser inference leads to a significant 67.2% increase in the time it takes for GUI components to render within Web browsers, significantly affecting the overall user QoE of Web applications reliant on this technology
Understanding the Effects of Iterative Prompting on Truthfulness
Authors: Satyapriya Krishna, Chirag Agarwal, Himabindu Lakkaraju
Date: 2024-02-09 00:00:00
Tasks: Text Generation

The development of Large Language Models (LLMs) has notably transformed numerous sectors, offering impressive text generation capabilities. Yet, the reliability and truthfulness of these models remain pressing concerns. To this end, we investigate iterative prompting, a strategy hypothesized to refine LLM responses, assessing its impact on LLM truthfulness, an area which has not been thoroughly explored. Our extensive experiments delve into the intricacies of iterative prompting variants, examining their influence on the accuracy and calibration of model responses. Our findings reveal that naive prompting methods significantly undermine truthfulness, leading to exacerbated calibration errors. In response to these challenges, we introduce several prompting variants designed to address the identified issues. These variants demonstrate marked improvements over existing baselines, signaling a promising direction for future research. Our work provides a nuanced understanding of iterative prompting and introduces novel approaches to enhance the truthfulness of LLMs, thereby contributing to the development of more accurate and trustworthy AI systems.
FaBERT: Pre-training BERT on Persian Blogs
Authors: Mostafa Masumi, Seyed Soroush Majd, Mehrnoush Shamsfard, Hamid Beigy
Date: 2024-02-09 00:00:00
Tasks: named-entity-recognition, Named Entity Recognition, Named Entity Recognition (NER), Natural Language Inference, Natural Language Understanding, NER, Question Answering, Sentence, Sentiment Analysis

We introduce FaBERT, a Persian BERT-base model pre-trained on the HmBlogs corpus, encompassing both informal and formal Persian texts. FaBERT is designed to excel in traditional Natural Language Understanding (NLU) tasks, addressing the intricacies of diverse sentence structures and linguistic styles prevalent in the Persian language. In our comprehensive evaluation of FaBERT on 12 datasets in various downstream tasks, encompassing Sentiment Analysis (SA), Named Entity Recognition (NER), Natural Language Inference (NLI), Question Answering (QA), and Question Paraphrasing (QP), it consistently demonstrated improved performance, all achieved within a compact model size. The findings highlight the importance of utilizing diverse and cleaned corpora, such as HmBlogs, to enhance the performance of language models like BERT in Persian Natural Language Processing (NLP) applications. FaBERT is openly accessible at https://huggingface.co/sbunlp/fabert
Self-consistent context aware conformer transducer for speech recognition
Authors: Konstantin Kolokolov, Pavel Pekichev, Karthik Raghunathan
Date: 2024-02-09 00:00:00
Tasks: Automatic Speech Recognition, Language Modeling, Language Modelling, speech-recognition, Speech Recognition

We introduce a novel neural network module that adeptly handles recursive data flow in neural network architectures. At its core, this module employs a self-consistent approach where a set of recursive equations is solved iteratively, halting when the difference between two consecutive iterations falls below a defined threshold. Leveraging this mechanism, we construct a new neural network architecture, an extension of the conformer transducer, which enriches automatic speech recognition systems with a stream of contextual information. Our method notably improves the accuracy of recognizing rare words without adversely affecting the word error rate for common vocabulary. We investigate the improvement in accuracy for these uncommon words using our novel model, both independently and in conjunction with shallow fusion with a context language model. Our findings reveal that the combination of both approaches can improve the accuracy of detecting rare words by as much as 4.5 times. Our proposed self-consistent recursive methodology is versatile and adaptable, compatible with many recently developed encoders, and has the potential to drive model improvements in speech recognition and beyond.