pwc-archive/papers-with-abstracts huggingface dataset:
Understanding Probe Behaviors through Variational Bounds of Mutual Information
Authors: Kwanghee Choi, Jee-weon Jung, Shinji Watanabe
Date: 2023-12-15 00:00:00

With the success of self-supervised representations, researchers seek a better understanding of the information encapsulated within a representation. Among various interpretability methods, we focus on classification-based linear probing. We aim to foster a solid understanding and provide guidelines for linear probing by constructing a novel mathematical framework leveraging information theory. First, we connect probing with the variational bounds of mutual information (MI) to relax the probe design, equating linear probing with fine-tuning. Then, we investigate empirical behaviors and practices of probing through our mathematical framework. We analyze the layer-wise performance curve being convex, which seemingly violates the data processing inequality. However, we show that the intermediate representations can have the biggest MI estimate because of the tradeoff between better separability and decreasing MI. We further suggest that the margin of linearly separable representations can be a criterion for measuring the "goodness of representation." We also compare accuracy with MI as the measuring criteria. Finally, we empirically validate our claims by observing the self-supervised speech models on retaining word and phoneme information.
Faithful Persona-based Conversational Dataset Generation with Large Language Models
Authors: Pegah Jandaghi, XiangHai Sheng, Xinyi Bai, Jay Pujara, Hakim Sidahmed
Date: 2023-12-15 00:00:00
Tasks: Chatbot, Dataset Generation

High-quality conversational datasets are essential for developing AI models that can communicate with users. One way to foster deeper interactions between a chatbot and its user is through personas, aspects of the user's character that provide insights into their personality, motivations, and behaviors. Training Natural Language Processing (NLP) models on a diverse and comprehensive persona-based dataset can lead to conversational models that create a deeper connection with the user, and maintain their engagement. In this paper, we leverage the power of Large Language Models (LLMs) to create a large, high-quality conversational dataset from a seed dataset. We propose a Generator-Critic architecture framework to expand the initial dataset, while improving the quality of its conversations. The Generator is an LLM prompted to output conversations. The Critic consists of a mixture of expert LLMs that control the quality of the generated conversations. These experts select the best generated conversations, which we then use to improve the Generator. We release Synthetic-Persona-Chat, consisting of 20k conversations seeded from Persona-Chat. We evaluate the quality of Synthetic-Persona-Chat and our generation framework on different dimensions through extensive experiments, and observe that the losing rate of Synthetic-Persona-Chat against Persona-Chat during Turing test decreases from 17.2% to 8.8% over three iterations.
Symplectic Autoencoders for Model Reduction of Hamiltonian Systems
Authors: Benedikt Brantner, Michael Kraus
Date: 2023-12-15 00:00:00
Tasks: Dimensionality Reduction, model, Uncertainty Quantification

Many applications, such as optimization, uncertainty quantification and inverse problems, require repeatedly performing simulations of large-dimensional physical systems for different choices of parameters. This can be prohibitively expensive. In order to save computational cost, one can construct surrogate models by expressing the system in a low-dimensional basis, obtained from training data. This is referred to as model reduction. Past investigations have shown that, when performing model reduction of Hamiltonian systems, it is crucial to preserve the symplectic structure associated with the system in order to ensure long-term numerical stability. Up to this point structure-preserving reductions have largely been limited to linear transformations. We propose a new neural network architecture in the spirit of autoencoders, which are established tools for dimension reduction and feature extraction in data science, to obtain more general mappings. In order to train the network, a non-standard gradient descent approach is applied that leverages the differential-geometric structure emerging from the network design. The new architecture is shown to significantly outperform existing designs in accuracy.
Modeling Unknown Stochastic Dynamical System via Autoencoder
Authors: Zhongshu Xu, Yuan Chen, Qifan Chen, Dongbin Xiu
Date: 2023-12-15 00:00:00
Tasks: Decoder

We present a numerical method to learn an accurate predictive model for an unknown stochastic dynamical system from its trajectory data. The method seeks to approximate the unknown flow map of the underlying system. It employs the idea of autoencoder to identify the unobserved latent random variables. In our approach, we design an encoding function to discover the latent variables, which are modeled as unit Gaussian, and a decoding function to reconstruct the future states of the system. Both the encoder and decoder are expressed as deep neural networks (DNNs). Once the DNNs are trained by the trajectory data, the decoder serves as a predictive model for the unknown stochastic system. Through an extensive set of numerical examples, we demonstrate that the method is able to produce long-term system predictions by using short bursts of trajectory data. It is also applicable to systems driven by non-Gaussian noises.
Small jet engine reservoir computing digital twin
Authors: C. J. Wright, N. Biederman, B. Gyovai, D. J. Gauthier, J. P. Wilhelm
Date: 2023-12-15 00:00:00

Machine learning was applied to create a digital twin of a numerical simulation of a single-scroll jet engine. A similar model based on the insights gained from this numerical study was used to create a digital twin of a JetCat P100-RX jet engine using only experimental data. Engine data was collected from a custom sensor system measuring parameters such as thrust, exhaust gas temperature, shaft speed, weather conditions, etc. Data was gathered while the engine was placed under different test conditions by controlling shaft speed. The machine learning model was generated (trained) using a next-generation reservoir computer, a best-in-class machine learning algorithm for dynamical systems. Once the model was trained, it was used to predict behavior it had never seen with an accuracy of better than 1.8% when compared to the testing data.
Nearest Neighbor Sampling for Covariate Shift Adaptation
Authors: François Portier, Lionel Truquet, Ikko Yamane
Date: 2023-12-15 00:00:00
Tasks: Econometrics, Epidemiology

Many existing covariate shift adaptation methods estimate sample weights given to loss values to mitigate the gap between the source and the target distribution. However, estimating the optimal weights typically involves computationally expensive matrix inversion and hyper-parameter tuning. In this paper, we propose a new covariate shift adaptation method which avoids estimating the weights. The basic idea is to directly work on unlabeled target data, labeled according to the $k$-nearest neighbors in the source dataset. Our analysis reveals that setting $k = 1$ is an optimal choice. This property removes the necessity of tuning the only hyper-parameter $k$ and leads to a running time quasi-linear in the sample size. Our results include sharp rates of convergence for our estimator, with a tight control of the mean square error and explicit constants. In particular, the variance of our estimators has the same rate of convergence as for standard parametric estimation despite their non-parametric nature. The proposed estimator shares similarities with some matching-based treatment effect estimators used, e.g., in biostatistics, econometrics, and epidemiology. Our experiments show that it achieves drastic reduction in the running time with remarkable accuracy.
Risk-Aware Continuous Control with Neural Contextual Bandits
Authors: Jose A. Ayala-Romero, Andres Garcia-Saavedra, Xavier Costa-Perez
Date: 2023-12-15 00:00:00
Tasks: continuous-control, Continuous Control, Decision Making, Multi-Armed Bandits, Sequential Decision Making

Recent advances in learning techniques have garnered attention for their applicability to a diverse range of real-world sequential decision-making problems. Yet, many practical applications have critical constraints for operation in real environments. Most learning solutions often neglect the risk of failing to meet these constraints, hindering their implementation in real-world contexts. In this paper, we propose a risk-aware decision-making framework for contextual bandit problems, accommodating constraints and continuous action spaces. Our approach employs an actor multi-critic architecture, with each critic characterizing the distribution of performance and constraint metrics. Our framework is designed to cater to various risk levels, effectively balancing constraint satisfaction against performance. To demonstrate the effectiveness of our approach, we first compare it against state-of-the-art baseline methods in a synthetic environment, highlighting the impact of intrinsic environmental noise across different risk configurations. Finally, we evaluate our framework in a real-world use case involving a 5G mobile network where only our approach consistently satisfies the system constraint (a signal processing reliability target) with a small performance toll (8.5% increase in power consumption).
Sketch and shift: a robust decoder for compressive clustering
Authors: Ayoub Belhadji, Rémi Gribonval
Date: 2023-12-15 00:00:00
Tasks: Clustering, Decoder

Compressive learning is an emerging approach to drastically reduce the memory footprint of large-scale learning, by first summarizing a large dataset into a low-dimensional sketch vector, and then decoding from this sketch the latent information needed for learning. In light of recent progress on information preservation guarantees for sketches based on random features, a major objective is to design easy-to-tune algorithms (called decoders) to robustly and efficiently extract this information. To address the underlying non-convex optimization problems, various heuristics have been proposed. In the case of compressive clustering, the standard heuristic is CL-OMPR, a variant of sliding Frank-Wolfe. Yet, CL-OMPR is hard to tune, and the examination of its robustness was overlooked. In this work, we undertake a scrutinized examination of CL-OMPR to circumvent its limitations. In particular, we show how this algorithm can fail to recover the clusters even in advantageous scenarios. To gain insight, we show how the deficiencies of this algorithm can be attributed to optimization difficulties related to the structure of a correlation function appearing at core steps of the algorithm. To address these limitations, we propose an alternative decoder offering substantial improvements over CL-OMPR. Its design is notably inspired from the mean shift algorithm, a classic approach to detect the local maxima of kernel density estimators. The proposed algorithm can extract clustering information from a sketch of the MNIST dataset that is 10 times smaller than previously.
Quantum Generative Adversarial Networks: Bridging Classical and Quantum Realms
Authors: Sahil Nokhwal, Suman Nokhwal, Saurabh Pahune, Ankit Chaudhary
Date: 2023-12-15 00:00:00
Tasks: Quantum Machine Learning

In this pioneering research paper, we present a groundbreaking exploration into the synergistic fusion of classical and quantum computing paradigms within the realm of Generative Adversarial Networks (GANs). Our objective is to seamlessly integrate quantum computational elements into the conventional GAN architecture, thereby unlocking novel pathways for enhanced training processes. Drawing inspiration from the inherent capabilities of quantum bits (qubits), we delve into the incorporation of quantum data representation methodologies within the GAN framework. By capitalizing on the unique quantum features, we aim to accelerate the training process of GANs, offering a fresh perspective on the optimization of generative models. Our investigation deals with theoretical considerations and evaluates the potential quantum advantages that may manifest in terms of training efficiency and generative quality. We confront the challenges inherent in the quantum-classical amalgamation, addressing issues related to quantum hardware constraints, error correction mechanisms, and scalability considerations. This research is positioned at the forefront of quantum-enhanced machine learning, presenting a critical stride towards harnessing the computational power of quantum systems to expedite the training of Generative Adversarial Networks. Through our comprehensive examination of the interface between classical and quantum realms, we aim to uncover transformative insights that will propel the field forward, fostering innovation and advancing the frontier of quantum machine learning.
Reliable Probabilistic Classification with Neural Networks
Authors: Harris Papadopoulos
Date: 2023-12-15 00:00:00
Tasks: Classification

Venn Prediction (VP) is a new machine learning framework for producing well-calibrated probabilistic predictions. In particular it provides well-calibrated lower and upper bounds for the conditional probability of an example belonging to each possible class of the problem at hand. This paper proposes five VP methods based on Neural Networks (NNs), which is one of the most widely used machine learning techniques. The proposed methods are evaluated experimentally on four benchmark datasets and the obtained results demonstrate the empirical well-calibratedness of their outputs and their superiority over the outputs of the traditional NN classifier.
Streaming Active Learning for Regression Problems Using Regression via Classification
Authors: Shota Horiguchi, Kota Dohi, Yohei Kawaguchi
Date: 2023-09-02 00:00:00
Tasks: Active Learning, Classification, regression

One of the challenges in deploying a machine learning model is that the model's performance degrades as the operating environment changes. To maintain the performance, streaming active learning is used, in which the model is retrained by adding a newly annotated sample to the training dataset if the prediction of the sample is not certain enough. Although many streaming active learning methods have been proposed for classification, few efforts have been made for regression problems, which are often handled in the industrial field. In this paper, we propose to use the regression-via-classification framework for streaming active learning for regression. Regression-via-classification transforms regression problems into classification problems so that streaming active learning methods proposed for classification problems can be applied directly to regression problems. Experimental validation on four real data sets shows that the proposed method can perform regression with higher accuracy at the same annotation cost.
Probabilistic learning of the Purkinje network from the electrocardiogram
Authors: Felipe Álvarez-Barrientos, Mariana Salinas-Camus, Simone Pezzuto, Francisco Sahli Costabal
Date: 2023-12-15 00:00:00
Tasks: Anatomy, Bayesian Optimization

The identification of the Purkinje conduction system in the heart is a challenging task, yet essential for a correct definition of cardiac digital twins for precision cardiology. Here, we propose a probabilistic approach for identifying the Purkinje network from non-invasive clinical data such as the standard electrocardiogram (ECG). We use cardiac imaging to build an anatomically accurate model of the ventricles; we algorithmically generate a rule-based Purkinje network tailored to the anatomy; we simulate physiological electrocardiograms with a fast model; we identify the geometrical and electrical parameters of the Purkinje-ECG model with Bayesian optimization and approximate Bayesian computation. The proposed approach is inherently probabilistic and generates a population of plausible Purkinje networks, all fitting the ECG within a given tolerance. In this way, we can estimate the uncertainty of the parameters, thus providing reliable predictions. We test our methodology in physiological and pathological scenarios, showing that we are able to accurately recover the ECG with our model. We propagate the uncertainty in the Purkinje network parameters in a simulation of conduction system pacing therapy. Our methodology is a step forward in creation of digital twins from non-invasive data in precision medicine. An open source implementation can be found at http://github.com/fsahli/purkinje-learning
ChemTime: Rapid and Early Classification for Multivariate Time Series Classification of Chemical Sensors
Authors: Alexander M. Moore, Randy C. Paffenroth, Kenneth T. Ngo, Joshua R. Uzarski
Date: 2023-12-15 00:00:00
Tasks: Benchmarking, Classification, Early  Classification, Survey, Time Series, Time Series Classification

Multivariate time series data are ubiquitous in the application of machine learning to problems in the physical sciences. Chemiresistive sensor arrays are highly promising in chemical detection tasks relevant to industrial, safety, and military applications. Sensor arrays are an inherently multivariate time series data collection tool which demand rapid and accurate classification of arbitrary chemical analytes. Previous research has benchmarked data-agnostic multivariate time series classifiers across diverse multivariate time series supervised tasks in order to find general-purpose classification algorithms. To our knowledge, there has yet to be an effort to survey machine learning and time series classification approaches to chemiresistive hardware sensor arrays for the detection of chemical analytes. In addition to benchmarking existing approaches to multivariate time series classifiers, we incorporate findings from a model survey to propose the novel \textit{ChemTime} approach to sensor array classification for chemical sensing. We design experiments addressing the unique challenges of hardware sensor arrays classification including the rapid classification ability of classifiers and minimization of inference time while maintaining performance for deployed lightweight hardware sensing devices. We find that \textit{ChemTime} is uniquely positioned for the chemical sensing task by combining rapid and early classification of time series with beneficial inference and high accuracy.
Learning in Online Principal-Agent Interactions: The Power of Menus
Authors: Minbiao Han, Michael Albert, Haifeng Xu
Date: 2023-12-15 00:00:00

We study a ubiquitous learning challenge in online principal-agent problems during which the principal learns the agent's private information from the agent's revealed preferences in historical interactions. This paradigm includes important special cases such as pricing and contract design, which have been widely studied in recent literature. However, existing work considers the case where the principal can only choose a single strategy at every round to interact with the agent and then observe the agent's revealed preference through their actions. In this paper, we extend this line of study to allow the principal to offer a menu of strategies to the agent and learn additionally from observing the agent's selection from the menu. We provide a thorough investigation of several online principal-agent problem settings and characterize their sample complexities, accompanied by the corresponding algorithms we have developed. We instantiate this paradigm to several important design problems $-$ including Stackelberg (security) games, contract design, and information design. Finally, we also explore the connection between our findings and existing results about online learning in Stackelberg games, and we offer a solution that can overcome a key hard instance of Peng et al. (2019).
Automating reward function configuration for drug design
Authors: Marius Urbonas, Temitope Ajileye, Paul Gainer, Douglas Pires
Date: 2023-12-15 00:00:00
Tasks: Drug Design, Drug Discovery

Designing reward functions that guide generative molecular design (GMD) algorithms to desirable areas of chemical space is of critical importance in AI-driven drug discovery. Traditionally, this has been a manual and error-prone task; the selection of appropriate computational methods to approximate biological assays is challenging and the aggregation of computed values into a single score even more so, leading to potential reliance on trial-and-error approaches. We propose a novel approach for automated reward configuration that relies solely on experimental data, mitigating the challenges of manual reward adjustment on drug discovery projects. Our method achieves this by constructing a ranking over experimental data based on Pareto dominance over the multi-objective space, then training a neural network to approximate the reward function such that rankings determined by the predicted reward correlate with those determined by the Pareto dominance relation. We validate our method using two case studies. In the first study we simulate Design-Make-Test-Analyse (DMTA) cycles by alternating reward function updates and generative runs guided by that function. We show that the learned function adapts over time to yield compounds that score highly with respect to evaluation functions taken from the literature. In the second study we apply our algorithm to historical data from four real drug discovery projects. We show that our algorithm yields reward functions that outperform the predictive accuracy of human-defined functions, achieving an improvement of up to 0.4 in Spearman's correlation against a ground truth evaluation function that encodes the target drug profile for that project. Our method provides an efficient data-driven way to configure reward functions for GMD, and serves as a strong baseline for future research into transformative approaches for the automation of drug discovery.
Automatic Rao-Blackwellization for Sequential Monte Carlo with Belief Propagation
Authors: Waïss Azizian, Guillaume Baudart, Marc Lelarge
Date: 2023-12-15 00:00:00
Tasks: Bayesian Inference, State Space Models

Exact Bayesian inference on state-space models~(SSM) is in general untractable, and unfortunately, basic Sequential Monte Carlo~(SMC) methods do not yield correct approximations for complex models. In this paper, we propose a mixed inference algorithm that computes closed-form solutions using belief propagation as much as possible, and falls back to sampling-based SMC methods when exact computations fail. This algorithm thus implements automatic Rao-Blackwellization and is even exact for Gaussian tree models.
Learning Distributions on Manifolds with Free-Form Flows
Authors: Peter Sorrenson, Felix Draxler, Armand Rousselot, Sander Hummerich, Ullrich Köthe
Date: 2023-12-15 00:00:00
Tasks: Form

We propose Manifold Free-Form Flows (M-FFF), a simple new generative model for data on manifolds. The existing approaches to learning a distribution on arbitrary manifolds are expensive at inference time, since sampling requires solving a differential equation. Our method overcomes this limitation by sampling in a single function evaluation. The key innovation is to optimize a neural network via maximum likelihood on the manifold, possible by adapting the free-form flow framework to Riemannian manifolds. M-FFF is straightforwardly adapted to any manifold with a known projection. It consistently matches or outperforms previous single-step methods specialized to specific manifolds. It is typically two orders of magnitude faster than multi-step methods based on diffusion or flow matching, achieving better likelihoods in several experiments. We provide our code at https://github.com/vislearn/FFF.