pwc-archive/papers-with-abstracts huggingface dataset:
Denoising Diffusion Samplers
Authors: Francisco Vargas, Will Grathwohl, Arnaud Doucet
Date: 2023-02-27 00:00:00
Tasks: Denoising

Denoising diffusion models are a popular class of generative models providing state-of-the-art results in many domains. One adds gradually noise to data using a diffusion to transform the data distribution into a Gaussian distribution. Samples from the generative model are then obtained by simulating an approximation of the time-reversal of this diffusion initialized by Gaussian samples. Practically, the intractable score terms appearing in the time-reversed process are approximated using score matching techniques. We explore here a similar idea to sample approximately from unnormalized probability density functions and estimate their normalizing constants. We consider a process where the target density diffuses towards a Gaussian. Denoising Diffusion Samplers (DDS) are obtained by approximating the corresponding time-reversal. While score matching is not applicable in this context, we can leverage many of the ideas introduced in generative modeling for Monte Carlo sampling. Existing theoretical results from denoising diffusion models also provide theoretical guarantees for DDS. We discuss the connections between DDS, optimal control and Schr\"odinger bridges and finally demonstrate DDS experimentally on a variety of challenging sampling tasks.
Combining Slow and Fast: Complementary Filtering for Dynamics Learning
Authors: Katharina Ensinger, Sebastian Ziesche, Barbara Rakitsch, Michael Tiemann, Sebastian Trimpe
Date: 2023-02-27 00:00:00
Tasks: Sensor Fusion

Modeling an unknown dynamical system is crucial in order to predict the future behavior of the system. A standard approach is training recurrent models on measurement data. While these models typically provide exact short-term predictions, accumulating errors yield deteriorated long-term behavior. In contrast, models with reliable long-term predictions can often be obtained, either by training a robust but less detailed model, or by leveraging physics-based simulations. In both cases, inaccuracies in the models yield a lack of short-time details. Thus, different models with contrastive properties on different time horizons are available. This observation immediately raises the question: Can we obtain predictions that combine the best of both worlds? Inspired by sensor fusion tasks, we interpret the problem in the frequency domain and leverage classical methods from signal processing, in particular complementary filters. This filtering technique combines two signals by applying a high-pass filter to one signal, and low-pass filtering the other. Essentially, the high-pass filter extracts high-frequencies, whereas the low-pass filter extracts low frequencies. Applying this concept to dynamics model learning enables the construction of models that yield accurate long- and short-term predictions. Here, we propose two methods, one being purely learning-based and the other one being a hybrid model that requires an additional physics-based simulator.
A Brief Survey on the Approximation Theory for Sequence Modelling
Authors: Haotian Jiang, Qianxiao Li, Zhong Li, Shida Wang
Date: 2023-02-27 00:00:00
Tasks: Survey

We survey current developments in the approximation theory of sequence modelling in machine learning. Particular emphasis is placed on classifying existing results for various model architectures through the lens of classical approximation paradigms, and the insights one can gain from these results. We also outline some future research directions towards building a theory of sequence modelling.
Internal-Coordinate Density Modelling of Protein Structure: Covariance Matters
Authors: Marloes Arts, Jes Frellsen, Wouter Boomsma
Date: 2023-02-27 00:00:00
Tasks: Protein Structure Prediction

After the recent ground-breaking advances in protein structure prediction, one of the remaining challenges in protein machine learning is to reliably predict distributions of structural states. Parametric models of fluctuations are difficult to fit due to complex covariance structures between degrees of freedom in the protein chain, often causing models to either violate local or global structural constraints. In this paper, we present a new strategy for modelling protein densities in internal coordinates, which uses constraints in 3D space to induce covariance structure between the internal degrees of freedom. We illustrate the potential of the procedure by constructing a variational autoencoder with full covariance output induced by the constraints implied by the conditional mean in 3D, and demonstrate that our approach makes it possible to scale density models of internal coordinates to full protein backbones in two settings: 1) a unimodal setting for proteins exhibiting small fluctuations and limited amounts of available data, and 2) a multimodal setting for larger conformational changes in a high data regime.
Global Algorithms for Mean-Variance Optimization in Markov Decision Processes
Authors: Li Xia, Shuai Ma
Date: 2023-02-27 00:00:00
Tasks: valid

Dynamic optimization of mean and variance in Markov decision processes (MDPs) is a long-standing challenge caused by the failure of dynamic programming. In this paper, we propose a new approach to find the globally optimal policy for combined metrics of steady-state mean and variance in an infinite-horizon undiscounted MDP. By introducing the concepts of pseudo mean and pseudo variance, we convert the original problem to a bilevel MDP problem, where the inner one is a standard MDP optimizing pseudo mean-variance and the outer one is a single parameter selection problem optimizing pseudo mean. We use the sensitivity analysis of MDPs to derive the properties of this bilevel problem. By solving inner standard MDPs for pseudo mean-variance optimization, we can identify worse policy spaces dominated by optimal policies of the pseudo problems. We propose an optimization algorithm which can find the globally optimal policy by repeatedly removing worse policy spaces. The convergence and complexity of the algorithm are studied. Another policy dominance property is also proposed to further improve the algorithm efficiency. Numerical experiments demonstrate the performance and efficiency of our algorithms. To the best of our knowledge, our algorithm is the first that efficiently finds the globally optimal policy of mean-variance optimization in MDPs. These results are also valid for solely minimizing the variance metrics in MDPs.
Duration-aware pause insertion using pre-trained language model for multi-speaker text-to-speech
Authors: Dong Yang, Tomoki Koriyama, Yuki Saito, Takaaki Saeki, Detai Xin, Hiroshi Saruwatari
Date: 2023-02-27 00:00:00
Tasks: Language Modeling, Language Modelling, Prediction, Rhythm, text-to-speech, Text to Speech

Pause insertion, also known as phrase break prediction and phrasing, is an essential part of TTS systems because proper pauses with natural duration significantly enhance the rhythm and intelligibility of synthetic speech. However, conventional phrasing models ignore various speakers' different styles of inserting silent pauses, which can degrade the performance of the model trained on a multi-speaker speech corpus. To this end, we propose more powerful pause insertion frameworks based on a pre-trained language model. Our approach uses bidirectional encoder representations from transformers (BERT) pre-trained on a large-scale text corpus, injecting speaker embedding to capture various speaker characteristics. We also leverage duration-aware pause insertion for more natural multi-speaker TTS. We develop and evaluate two types of models. The first improves conventional phrasing models on the position prediction of respiratory pauses (RPs), i.e., silent pauses at word transitions without punctuation. It performs speaker-conditioned RP prediction considering contextual information and is used to demonstrate the effect of speaker information on the prediction. The second model is further designed for phoneme-based TTS models and performs duration-aware pause insertion, predicting both RPs and punctuation-indicated pauses (PIPs) that are categorized by duration. The evaluation results show that our models improve the precision and recall of pause insertion and the rhythm of synthetic speech.
Predicting the Performance of a Computing System with Deep Networks
Authors: Mehmet Cengiz, Matthew Forshaw, Amir Atapour-Abarghouei, Andrew Stephen McGough
Date: 2023-02-27 00:00:00
Tasks: Benchmarking

Predicting the performance and energy consumption of computing hardware is critical for many modern applications. This will inform procurement decisions, deployment decisions, and autonomic scaling. Existing approaches to understanding the performance of hardware largely focus around benchmarking -- leveraging standardised workloads which seek to be representative of an end-user's needs. Two key challenges are present; benchmark workloads may not be representative of an end-user's workload, and benchmark scores are not easily obtained for all hardware. Within this paper, we demonstrate the potential to build Deep Learning models to predict benchmark scores for unseen hardware. We undertake our evaluation with the openly available SPEC 2017 benchmark results. We evaluate three different networks, one fully-connected network along with two Convolutional Neural Networks (one bespoke and one ResNet inspired) and demonstrate impressive $R^2$ scores of 0.96, 0.98 and 0.94 respectively.
Neural Graph Revealers
Authors: Harsh Shrivastava, Urszula Chajewska
Date: 2023-02-27 00:00:00

Sparse graph recovery methods work well where the data follows their assumptions but often they are not designed for doing downstream probabilistic queries. This limits their adoption to only identifying connections among the input variables. On the other hand, the Probabilistic Graphical Models (PGMs) assume an underlying base graph between variables and learns a distribution over them. PGM design choices are carefully made such that the inference \& sampling algorithms are efficient. This brings in certain restrictions and often simplifying assumptions. In this work, we propose Neural Graph Revealers (NGRs), that are an attempt to efficiently merge the sparse graph recovery methods with PGMs into a single flow. The problem setting consists of an input data X with D features and M samples and the task is to recover a sparse graph showing connection between the features and jointly learn a probability distribution over them. NGRs view the neural networks as a `glass box' or more specifically as a multitask learning framework. We introduce `Graph-constrained path norm' that NGRs leverage to learn a graphical model that captures complex non-linear functional dependencies between the features in the form of an undirected sparse graph. Furthermore, NGRs can handle multimodal inputs like images, text, categorical data, embeddings etc. which is not straightforward to incorporate in the existing methods. We show experimental results of doing sparse graph recovery and probabilistic inference on data from Gaussian graphical models and a multimodal infant mortality dataset by Centers for Disease Control and Prevention.
Global optimization in the discrete and variable-dimension conformational space: The case of crystal with the strongest atomic cohesion
Authors: Guanjian Cheng, Xin-Gao Gong, Wan-Jian Yin
Date: 2023-02-27 00:00:00
Tasks: Bayesian Optimization, global-optimization, Graph Neural Network

We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the crystal graph neural network and Bayesian optimization. The proposed approach effectively obtains the crystal structure with the strongest atomic cohesion from all possible crystals. Several new crystals with high atomic cohesion are identified and confirmed by density functional theory for thermodynamic and dynamic stability. Our method introduces a novel approach to inverse materials design with additional functional properties for practical applications.
Natural Gradient Hybrid Variational Inference with Application to Deep Mixed Models
Authors: Weiben Zhang, Michael Stanley Smith, Worapree Maneesoonthorn, Ruben Loaiza-Maya
Date: 2023-02-27 00:00:00
Tasks: Stochastic Optimization, Variational Inference

Stochastic models with global parameters and latent variables are common, and for which variational inference (VI) is popular. However, existing methods are often either slow or inaccurate in high dimensions. We suggest a fast and accurate VI method for this case that employs a well-defined natural gradient variational optimization that targets the joint posterior of the global parameters and latent variables. It is a hybrid method, where at each step the global parameters are updated using the natural gradient and the latent variables are generated from their conditional posterior. A fast to compute expression for the Tikhonov damped Fisher information matrix is used, along with the re-parameterization trick, to provide a stable natural gradient. We apply the approach to deep mixed models, which are an emerging class of Bayesian neural networks with random output layer coefficients to allow for heterogeneity. A range of simulations show that using the natural gradient is substantially more efficient than using the ordinary gradient, and that the approach is faster and more accurate than two cutting-edge natural gradient VI methods. In a financial application we show that accounting for industry level heterogeneity using the deep mixed model improves the accuracy of asset pricing models. MATLAB code to implement the method can be found at: https://github.com/WeibenZhang07/NG-HVI.
Improved Best-of-Both-Worlds Guarantees for Multi-Armed Bandits: FTRL with General Regularizers and Multiple Optimal Arms
Date: 2023-02-27 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Multi-Armed Bandits

We study the problem of designing adaptive multi-armed bandit algorithms that perform optimally in both the stochastic setting and the adversarial setting simultaneously (often known as a best-of-both-world guarantee). A line of recent works shows that when configured and analyzed properly, the Follow-the-Regularized-Leader (FTRL) algorithm, originally designed for the adversarial setting, can in fact optimally adapt to the stochastic setting as well. Such results, however, critically rely on an assumption that there exists one unique optimal arm. Recently, Ito (2021) took the first step to remove such an undesirable uniqueness assumption for one particular FTRL algorithm with the $\frac{1}{2}$-Tsallis entropy regularizer. In this work, we significantly improve and generalize this result, showing that uniqueness is unnecessary for FTRL with a broad family of regularizers and a new learning rate schedule. For some regularizers, our regret bounds also improve upon prior results even when uniqueness holds. We further provide an application of our results to the decoupled exploration and exploitation problem, demonstrating that our techniques are broadly applicable.
Changes in Commuter Behavior from COVID-19 Lockdowns in the Atlanta Metropolitan Area
Authors: Tejas Santanam, Anthony Trasatti, Hanyu Zhang, Connor Riley, Pascal Van Hentenryck, Ramayya Krishnan
Date: 2023-02-27 00:00:00
Tasks: Clustering, Word Embeddings

This paper analyzes the impact of COVID-19 related lockdowns in the Atlanta, Georgia metropolitan area by examining commuter patterns in three periods: prior to, during, and after the pandemic lockdown. A cellular phone location dataset is utilized in a novel pipeline to infer the home and work locations of thousands of users from the Density-based Spatial Clustering of Applications with Noise (DBSCAN) algorithm. The coordinates derived from the clustering are put through a reverse geocoding process from which word embeddings are extracted in order to categorize the industry of each work place based on the workplace name and Point of Interest (POI) mapping. Frequencies of commute from home locations to work locations are analyzed in and across all three time periods. Public health and economic factors are discussed to explain potential reasons for the observed changes in commuter patterns.
Towards Interpretable Federated Learning
Authors: Anran Li, Rui Liu, Ming Hu, Luu Anh Tuan, Han Yu
Date: 2023-02-27 00:00:00
Tasks: Federated Learning

Federated learning (FL) enables multiple data owners to build machine learning models collaboratively without exposing their private local data. In order for FL to achieve widespread adoption, it is important to balance the need for performance, privacy-preservation and interpretability, especially in mission critical applications such as finance and healthcare. Thus, interpretable federated learning (IFL) has become an emerging topic of research attracting significant interest from the academia and the industry alike. Its interdisciplinary nature can be challenging for new researchers to pick up. In this paper, we bridge this gap by providing (to the best of our knowledge) the first survey on IFL. We propose a unique IFL taxonomy which covers relevant works enabling FL models to explain the prediction results, support model debugging, and provide insights into the contributions made by individual data owners or data samples, which in turn, is crucial for allocating rewards fairly to motivate active and reliable participation in FL. We conduct comprehensive analysis of the representative IFL approaches, the commonly adopted performance evaluation metrics, and promising directions towards building versatile IFL techniques.
Scalable Weight Reparametrization for Efficient Transfer Learning
Authors: Byeonggeun Kim, Jun-Tae Lee, Seunghan Yang, Simyung Chang
Date: 2023-02-26 00:00:00
Tasks: Keyword Spotting, Transfer Learning

This paper proposes a novel, efficient transfer learning method, called Scalable Weight Reparametrization (SWR) that is efficient and effective for multiple downstream tasks. Efficient transfer learning involves utilizing a pre-trained model trained on a larger dataset and repurposing it for downstream tasks with the aim of maximizing the reuse of the pre-trained model. However, previous works have led to an increase in updated parameters and task-specific modules, resulting in more computations, especially for tiny models. Additionally, there has been no practical consideration for controlling the number of updated parameters. To address these issues, we suggest learning a policy network that can decide where to reparametrize the pre-trained model, while adhering to a given constraint for the number of updated parameters. The policy network is only used during the transfer learning process and not afterward. As a result, our approach attains state-of-the-art performance in a proposed multi-lingual keyword spotting and a standard benchmark, ImageNet-to-Sketch, while requiring zero additional computations and significantly fewer additional parameters.
A Survey on Uncertainty Quantification Methods for Deep Learning
Authors: Wenchong He, Zhe Jiang, Tingsong Xiao, Zelin Xu, Yukun Li
Date: 2023-02-26 00:00:00
Tasks: Active Learning, Autonomous Driving, Deep Learning, Disaster Response, Medical Diagnosis, Survey, Uncertainty Quantification

Deep neural networks (DNNs) have achieved tremendous success in making accurate predictions for computer vision, natural language processing, as well as science and engineering domains. However, it is also well-recognized that DNNs sometimes make unexpected, incorrect, but overconfident predictions. This can cause serious consequences in high-stake applications, such as autonomous driving, medical diagnosis, and disaster response. Uncertainty quantification (UQ) aims to estimate the confidence of DNN predictions beyond prediction accuracy. In recent years, many UQ methods have been developed for DNNs. It is of great practical value to systematically categorize these UQ methods and compare their advantages and disadvantages. However, existing surveys mostly focus on categorizing UQ methodologies from a neural network architecture perspective or a Bayesian perspective and ignore the source of uncertainty that each methodology can incorporate, making it difficult to select an appropriate UQ method in practice. To fill the gap, this paper presents a systematic taxonomy of UQ methods for DNNs based on the types of uncertainty sources (data uncertainty versus model uncertainty). We summarize the advantages and disadvantages of methods in each category. We show how our taxonomy of UQ methodologies can potentially help guide the choice of UQ method in different machine learning problems (e.g., active learning, robustness, and reinforcement learning). We also identify current research gaps and propose several future research directions.
Training neural networks with structured noise improves classification and generalization
Authors: Marco Benedetti, Enrico Ventura
Date: 2023-02-26 00:00:00
Tasks: Retrieval

The beneficial role of noise-injection in learning is a consolidated concept in the field of artificial neural networks, suggesting that even biological systems might take advantage of similar mechanisms to optimize their performance. The training-with-noise algorithm proposed by Gardner and collaborators is an emblematic example of a noise-injection procedure in recurrent networks, which can be used to model biological neural systems. We show how adding structure to noisy training data can substantially improve the algorithm performance, allowing the network to approach perfect retrieval of the memories and wide basins of attraction, even in the scenario of maximal injected noise. We also prove that the so-called Hebbian Unlearning rule coincides with the training-with-noise algorithm when noise is maximal and data are stable fixed points of the network dynamics.
Efficient physics-informed neural networks using hash encoding
Authors: Xinquan Huang, Tariq Alkhalifah
Date: 2023-02-26 00:00:00
Tasks: NeRF

Physics-informed neural networks (PINNs) have attracted a lot of attention in scientific computing as their functional representation of partial differential equation (PDE) solutions offers flexibility and accuracy features. However, their training cost has limited their practical use as a real alternative to classic numerical methods. Thus, we propose to incorporate multi-resolution hash encoding into PINNs to improve the training efficiency, as such encoding offers a locally-aware (at multi resolution) coordinate inputs to the neural network. Borrowed from the neural representation field community (NeRF), we investigate the robustness of calculating the derivatives of such hash encoded neural networks with respect to the input coordinates, which is often needed by the PINN loss terms. We propose to replace the automatic differentiation with finite-difference calculations of the derivatives to address the discontinuous nature of such derivatives. We also share the appropriate ranges for the hash encoding hyperparameters to obtain robust derivatives. We test the proposed method on three problems, including Burgers equation, Helmholtz equation, and Navier-Stokes equation. The proposed method admits about a 10-fold improvement in efficiency over the vanilla PINN implementation.
Autoencoders as Pattern Filters
Authors: M. Andrecut
Date: 2023-02-26 00:00:00

We discuss a simple approach to transform autoencoders into "pattern filters". Besides filtering, we show how this simple approach can be used also to build robust classifiers, by learning to filter only patterns of a given class.