pwc-archive/papers-with-abstracts huggingface dataset:
A Bayesian Optimization Framework for Finding Local Optima in Expensive Multi-Modal Functions
Authors: Yongsheng Mei, Tian Lan, Mahdi Imani, Suresh Subramaniam
Date: 2022-10-13 00:00:00
Tasks: Bayesian Optimization, global-optimization

Bayesian optimization (BO) is a popular global optimization scheme for sample-efficient optimization in domains with expensive function evaluations. The existing BO techniques are capable of finding a single global optimum solution. However, finding a set of global and local optimum solutions is crucial in a wide range of real-world problems, as implementing some of the optimal solutions might not be feasible due to various practical restrictions (e.g., resource limitation, physical constraints, etc.). In such domains, if multiple solutions are known, the implementation can be quickly switched to another solution, and the best possible system performance can still be obtained. This paper develops a multimodal BO framework to effectively find a set of local/global solutions for expensive-to-evaluate multimodal objective functions. We consider the standard BO setting with Gaussian process regression representing the objective function. We analytically derive the joint distribution of the objective function and its first-order derivatives. This joint distribution is used in the body of the BO acquisition functions to search for local optima during the optimization process. We introduce variants of the well-known BO acquisition functions to the multimodal setting and demonstrate the performance of the proposed framework in locating a set of local optimum solutions using multiple optimization problems.
OpenCQA: Open-ended Question Answering with Charts
Authors: Shankar Kantharaj, Xuan Long Do, Rixie Tiffany Ko Leong, Jia Qing Tan, Enamul Hoque, Shafiq Joty
Date: 2022-10-12 00:00:00
Tasks: Arithmetic Reasoning, Descriptive, Open-Ended Question Answering, Question Answering

Charts are very popular to analyze data and convey important insights. People often analyze visualizations to answer open-ended questions that require explanatory answers. Answering such questions are often difficult and time-consuming as it requires a lot of cognitive and perceptual efforts. To address this challenge, we introduce a new task called OpenCQA, where the goal is to answer an open-ended question about a chart with descriptive texts. We present the annotation process and an in-depth analysis of our dataset. We implement and evaluate a set of baselines under three practical settings. In the first setting, a chart and the accompanying article is provided as input to the model. The second setting provides only the relevant paragraph(s) to the chart instead of the entire article, whereas the third setting requires the model to generate an answer solely based on the chart. Our analysis of the results show that the top performing models generally produce fluent and coherent text while they struggle to perform complex logical and arithmetic reasoning.
When does deep learning fail and how to tackle it? A critical analysis on polymer sequence-property surrogate models
Authors: Himanshu, Tarak K Patra
Date: 2022-10-12 00:00:00
Tasks: Deep Learning

Deep learning models are gaining popularity and potency in predicting polymer properties. These models can be built using pre-existing data and are useful for the rapid prediction of polymer properties. However, the performance of a deep learning model is intricately connected to its topology and the volume of training data. There is no facile protocol available to select a deep learning architecture, and there is a lack of a large volume of homogeneous sequence-property data of polymers. These two factors are the primary bottleneck for the efficient development of deep learning models. Here we assess the severity of these factors and propose new algorithms to address them. We show that a linear layer-by-layer expansion of a neural network can help in identifying the best neural network topology for a given problem. Moreover, we map the discrete sequence space of a polymer to a continuous one-dimensional latent space using a machine learning pipeline to identify minimal data points for building a universal deep learning model. We implement these approaches for three representative cases of building sequence-property surrogate models, viz., the single-molecule radius of gyration of a copolymer, adhesive free energy of a copolymer, and copolymer compatibilizer, demonstrating the generality of the proposed strategies. This work establishes efficient methods for building universal deep learning models with minimal data and hyperparameters for predicting sequence-defined properties of polymers.
A Neural Mean Embedding Approach for Back-door and Front-door Adjustment
Authors: Liyuan Xu, Arthur Gretton
Date: 2022-10-12 00:00:00
Tasks: counterfactual, Density Estimation, regression

We consider the estimation of average and counterfactual treatment effects, under two settings: back-door adjustment and front-door adjustment. The goal in both cases is to recover the treatment effect without having an access to a hidden confounder. This objective is attained by first estimating the conditional mean of the desired outcome variable given relevant covariates (the "first stage" regression), and then taking the (conditional) expectation of this function as a "second stage" procedure. We propose to compute these conditional expectations directly using a regression function to the learned input features of the first stage, thus avoiding the need for sampling or density estimation. All functions and features (and in particular, the output features in the second stage) are neural networks learned adaptively from data, with the sole requirement that the final layer of the first stage should be linear. The proposed method is shown to converge to the true causal parameter, and outperforms the recent state-of-the-art methods on challenging causal benchmarks, including settings involving high-dimensional image data.
Find Your Friends: Personalized Federated Learning with the Right Collaborators
Authors: Yi Sui, Junfeng Wen, Yenson Lau, Brendan Leigh Ross, Jesse C. Cresswell
Date: 2022-10-12 00:00:00
Tasks: Federated Learning, Personalized Federated Learning

In the traditional federated learning setting, a central server coordinates a network of clients to train one global model. However, the global model may serve many clients poorly due to data heterogeneity. Moreover, there may not exist a trusted central party that can coordinate the clients to ensure that each of them can benefit from others. To address these concerns, we present a novel decentralized framework, FedeRiCo, where each client can learn as much or as little from other clients as is optimal for its local data distribution. Based on expectation-maximization, FedeRiCo estimates the utilities of other participants' models on each client's data so that everyone can select the right collaborators for learning. As a result, our algorithm outperforms other federated, personalized, and/or decentralized approaches on several benchmark datasets, being the only approach that consistently performs better than training with local data only.
Differentially Private Online-to-Batch for Smooth Losses
Authors: Qinzi Zhang, Hoang Tran, Ashok Cutkosky
Date: 2022-10-12 00:00:00

We develop a new reduction that converts any online convex optimization algorithm suffering $O(\sqrt{T})$ regret into an $\epsilon$-differentially private stochastic convex optimization algorithm with the optimal convergence rate $\tilde O(1/\sqrt{T} + \sqrt{d}/\epsilon T)$ on smooth losses in linear time, forming a direct analogy to the classical non-private "online-to-batch" conversion. By applying our techniques to more advanced adaptive online algorithms, we produce adaptive differentially private counterparts whose convergence rates depend on apriori unknown variances or parameter norms.
Can Calibration Improve Sample Prioritization?
Authors: Ganesh Tata, Gautham Krishna Gudur, Gopinath Chennupati, Mohammad Emtiyaz Khan
Date: 2022-10-12 00:00:00

Calibration can reduce overconfident predictions of deep neural networks, but can calibration also accelerate training? In this paper, we show that it can when used to prioritize some examples for performing subset selection. We study the effect of popular calibration techniques in selecting better subsets of samples during training (also called sample prioritization) and observe that calibration can improve the quality of subsets, reduce the number of examples per epoch (by at least 70%), and can thereby speed up the overall training process. We further study the effect of using calibrated pre-trained models coupled with calibration during training to guide sample prioritization, which again seems to improve the quality of samples selected.
Rigorous dynamical mean field theory for stochastic gradient descent methods
Authors: Cedric Gerbelot, Emanuele Troiani, Francesca Mignacco, Florent Krzakala, Lenka Zdeborova
Date: 2022-10-12 00:00:00

We prove closed-form equations for the exact high-dimensional asymptotics of a family of first order gradient-based methods, learning an estimator (e.g. M-estimator, shallow neural network, ...) from observations on Gaussian data with empirical risk minimization. This includes widely used algorithms such as stochastic gradient descent (SGD) or Nesterov acceleration. The obtained equations match those resulting from the discretization of dynamical mean-field theory (DMFT) equations from statistical physics when applied to gradient flow. Our proof method allows us to give an explicit description of how memory kernels build up in the effective dynamics, and to include non-separable update functions, allowing datasets with non-identity covariance matrices. Finally, we provide numerical implementations of the equations for SGD with generic extensive batch-size and with constant learning rates.
BLADERUNNER: Rapid Countermeasure for Synthetic (AI-Generated) StyleGAN Faces
Authors: Adam Dorian Wong
Date: 2022-10-12 00:00:00
Tasks: Image Generation

StyleGAN is the open-sourced TensorFlow implementation made by NVIDIA. It has revolutionized high quality facial image generation. However, this democratization of Artificial Intelligence / Machine Learning (AI/ML) algorithms has enabled hostile threat actors to establish cyber personas or sock-puppet accounts in social media platforms. These ultra-realistic synthetic faces. This report surveys the relevance of AI/ML with respect to Cyber & Information Operations. The proliferation of AI/ML algorithms has led to a rise in DeepFakes and inauthentic social media accounts. Threats are analyzed within the Strategic and Operational Environments. Existing methods of identifying synthetic faces exists, but they rely on human beings to visually scrutinize each photo for inconsistencies. However, through use of the DLIB 68-landmark pre-trained file, it is possible to analyze and detect synthetic faces by exploiting repetitive behaviors in StyleGAN images. Project Blade Runner encompasses two scripts necessary to counter StyleGAN images. Through PapersPlease acting as the analyzer, it is possible to derive indicators-of-attack (IOA) from scraped image samples. These IOAs can be fed back into AmongUs acting as the detector to identify synthetic faces from live operational samples. The opensource copy of Blade Runner may lack additional unit tests and some functionality, but the open-source copy is a redacted version, far leaner, better optimized, and a proof-of-concept for the information security community. The desired end-state will be to incrementally add automation to stay on-par with its closed-source predecessor.
FASTER-CE: Fast, Sparse, Transparent, and Robust Counterfactual Explanations
Authors: Shubham Sharma, Alan H. Gee, Jette Henderson, Joydeep Ghosh
Date: 2022-10-12 00:00:00
Tasks: counterfactual, Explanation Generation

Counterfactual explanations have substantially increased in popularity in the past few years as a useful human-centric way of understanding individual black-box model predictions. While several properties desired of high-quality counterfactuals have been identified in the literature, three crucial concerns: the speed of explanation generation, robustness/sensitivity and succinctness of explanations (sparsity) have been relatively unexplored. In this paper, we present FASTER-CE: a novel set of algorithms to generate fast, sparse, and robust counterfactual explanations. The key idea is to efficiently find promising search directions for counterfactuals in a latent space that is specified via an autoencoder. These directions are determined based on gradients with respect to each of the original input features as well as of the target, as estimated in the latent space. The ability to quickly examine combinations of the most promising gradient directions as well as to incorporate additional user-defined constraints allows us to generate multiple counterfactual explanations that are sparse, realistic, and robust to input manipulations. Through experiments on three datasets of varied complexities, we show that FASTER-CE is not only much faster than other state of the art methods for generating multiple explanations but also is significantly superior when considering a larger set of desirable (and often conflicting) properties. Specifically we present results across multiple performance metrics: sparsity, proximity, validity, speed of generation, and the robustness of explanations, to highlight the capabilities of the FASTER-CE family.
Gaussian Processes on Distributions based on Regularized Optimal Transport
Authors: François Bachoc, Louis Béthune, Alberto Gonzalez-Sanz, Jean-Michel Loubes
Date: 2022-10-12 00:00:00
Tasks: Gaussian Processes, valid

We present a novel kernel over the space of probability measures based on the dual formulation of optimal regularized transport. We propose an Hilbertian embedding of the space of probabilities using their Sinkhorn potentials, which are solutions of the dual entropic relaxed optimal transport between the probabilities and a reference measure $\mathcal{U}$. We prove that this construction enables to obtain a valid kernel, by using the Hilbert norms. We prove that the kernel enjoys theoretical properties such as universality and some invariances, while still being computationally feasible. Moreover we provide theoretical guarantees on the behaviour of a Gaussian process based on this kernel. The empirical performances are compared with other traditional choices of kernels for processes indexed on distributions.
Robust Neural Posterior Estimation and Statistical Model Criticism
Authors: Daniel Ward, Patrick Cannon, Mark Beaumont, Matteo Fasiolo, Sebastian M Schmon
Date: 2022-10-12 00:00:00
Tasks: model

Computer simulations have proven a valuable tool for understanding complex phenomena across the sciences. However, the utility of simulators for modelling and forecasting purposes is often restricted by low data quality, as well as practical limits to model fidelity. In order to circumvent these difficulties, we argue that modellers must treat simulators as idealistic representations of the true data generating process, and consequently should thoughtfully consider the risk of model misspecification. In this work we revisit neural posterior estimation (NPE), a class of algorithms that enable black-box parameter inference in simulation models, and consider the implication of a simulation-to-reality gap. While recent works have demonstrated reliable performance of these methods, the analyses have been performed using synthetic data generated by the simulator model itself, and have therefore only addressed the well-specified case. In this paper, we find that the presence of misspecification, in contrast, leads to unreliable inference when NPE is used naively. As a remedy we argue that principled scientific inquiry with simulators should incorporate a model criticism component, to facilitate interpretable identification of misspecification and a robust inference component, to fit 'wrong but useful' models. We propose robust neural posterior estimation (RNPE), an extension of NPE to simultaneously achieve both these aims, through explicitly modelling the discrepancies between simulations and the observed data. We assess the approach on a range of artificially misspecified examples, and find RNPE performs well across the tasks, whereas naively using NPE leads to misleading and erratic posteriors.
Auto-Encoding Goodness of Fit
Authors: Aaron Palmer, Zhiyi Chi, Derek Aguiar, Jinbo Bi
Date: 2022-10-12 00:00:00

We develop a new type of generative autoencoder called the Goodness-of-Fit Autoencoder (GoFAE), which incorporates GoF tests at two levels. At the minibatch level, it uses GoF test statistics as regularization objectives. At a more global level, it selects a regularization coefficient based on higher criticism, i.e., a test on the uniformity of the local GoF p-values. We justify the use of GoF tests by providing a relaxed $L_2$-Wasserstein bound on the distance between the latent distribution and a distribution class. We prove that optimization based on these tests can be done with stochastic gradient descent on a compact Riemannian manifold. Empirically, we show that our higher criticism parameter selection procedure balances reconstruction and generation using mutual information and uniformity of p-values respectively. Finally, we show that GoFAE achieves comparable FID scores and mean squared errors with competing deep generative models while retaining statistical indistinguishability from Gaussian in the latent space based on a variety of hypothesis tests.
GULP: a prediction-based metric between representations
Authors: Enric Boix-Adsera, Hannah Lawrence, George Stepaniants, Philippe Rigollet
Date: 2022-10-12 00:00:00
Tasks: Prediction

Comparing the representations learned by different neural networks has recently emerged as a key tool to understand various architectures and ultimately optimize them. In this work, we introduce GULP, a family of distance measures between representations that is explicitly motivated by downstream predictive tasks. By construction, GULP provides uniform control over the difference in prediction performance between two representations, with respect to regularized linear prediction tasks. Moreover, it satisfies several desirable structural properties, such as the triangle inequality and invariance under orthogonal transformations, and thus lends itself to data embedding and visualization. We extensively evaluate GULP relative to other methods, and demonstrate that it correctly differentiates between architecture families, converges over the course of training, and captures generalization performance on downstream linear tasks.
A General Stochastic Optimization Framework for Convergence Bidding
Authors: Letif Mones, Sean Lovett
Date: 2022-10-12 00:00:00
Tasks: Scheduling, Stochastic Optimization

Convergence (virtual) bidding is an important part of two-settlement electric power markets as it can effectively reduce discrepancies between the day-ahead and real-time markets. Consequently, there is extensive research into the bidding strategies of virtual participants aiming to obtain optimal bids to submit to the day-ahead market. In this paper, we introduce a price-based general stochastic optimization framework to obtain optimal convergence bid curves. Within this framework, we develop a computationally tractable linear programming-based optimization model, which produces bid prices and volumes simultaneously. We also show that different approximations and simplifications in the general model lead naturally to state-of-the-art convergence bidding approaches, such as self-scheduling and opportunistic approaches. Our general framework also provides a straightforward way to compare the performance of these models, which is demonstrated by numerical experiments on the California (CAISO) market.
MicroLib: A library of 3D microstructures generated from 2D micrographs using SliceGAN
Authors: Steve Kench, Isaac Squires, Amir Dahari, Samuel J Cooper
Date: 2022-10-12 00:00:00

3D microstructural datasets are commonly used to define the geometrical domains used in finite element modelling. This has proven a useful tool for understanding how complex material systems behave under applied stresses, temperatures and chemical conditions. However, 3D imaging of materials is challenging for a number of reasons, including limited field of view, low resolution and difficult sample preparation. Recently, a machine learning method, SliceGAN, was developed to statistically generate 3D microstructural datasets of arbitrary size using a single 2D input slice as training data. In this paper, we present the results from applying SliceGAN to 87 different microstructures, ranging from biological materials to high-strength steels. To demonstrate the accuracy of the synthetic volumes created by SliceGAN, we compare three microstructural properties between the 2D training data and 3D generations, which show good agreement. This new microstructure library both provides valuable 3D microstructures that can be used in models, and also demonstrates the broad applicability of the SliceGAN algorithm.
Quantum Algorithms for Sampling Log-Concave Distributions and Estimating Normalizing Constants
Authors: Andrew M. Childs, Tongyang Li, Jin-Peng Liu, Chunhao Wang, Ruizhe Zhang
Date: 2022-10-12 00:00:00

Given a convex function $f\colon\mathbb{R}^{d}\to\mathbb{R}$, the problem of sampling from a distribution $\propto e^{-f(x)}$ is called log-concave sampling. This task has wide applications in machine learning, physics, statistics, etc. In this work, we develop quantum algorithms for sampling log-concave distributions and for estimating their normalizing constants $\int_{\mathbb{R}^d}e^{-f(x)}\mathrm{d} x$. First, we use underdamped Langevin diffusion to develop quantum algorithms that match the query complexity (in terms of the condition number $\kappa$ and dimension $d$) of analogous classical algorithms that use gradient (first-order) queries, even though the quantum algorithms use only evaluation (zeroth-order) queries. For estimating normalizing constants, these algorithms also achieve quadratic speedup in the multiplicative error $\epsilon$. Second, we develop quantum Metropolis-adjusted Langevin algorithms with query complexity $\widetilde{O}(\kappa^{1/2}d)$ and $\widetilde{O}(\kappa^{1/2}d^{3/2}/\epsilon)$ for log-concave sampling and normalizing constant estimation, respectively, achieving polynomial speedups in $\kappa,d,\epsilon$ over the best known classical algorithms by exploiting quantum analogs of the Monte Carlo method and quantum walks. We also prove a $1/\epsilon^{1-o(1)}$ quantum lower bound for estimating normalizing constants, implying near-optimality of our quantum algorithms in $\epsilon$.