pwc-archive/papers-with-abstracts huggingface dataset:
Improved machine learning algorithm for predicting ground state properties
Authors: Laura Lewis, Hsin-Yuan Huang, Viet T. Tran, Sebastian Lehner, Richard Kueng, John Preskill
Date: 2023-01-30 00:00:00
Tasks: Inductive Bias

Finding the ground state of a quantum many-body system is a fundamental problem in quantum physics. In this work, we give a classical machine learning (ML) algorithm for predicting ground state properties with an inductive bias encoding geometric locality. The proposed ML model can efficiently predict ground state properties of an $n$-qubit gapped local Hamiltonian after learning from only $\mathcal{O}(\log(n))$ data about other Hamiltonians in the same quantum phase of matter. This improves substantially upon previous results that require $\mathcal{O}(n^c)$ data for a large constant $c$. Furthermore, the training and prediction time of the proposed ML model scale as $\mathcal{O}(n \log n)$ in the number of qubits $n$. Numerical experiments on physical systems with up to 45 qubits confirm the favorable scaling in predicting ground state properties using a small training dataset.
Protein Representation Learning via Knowledge Enhanced Primary Structure Modeling
Authors: Hong-Yu Zhou, Yunxiang Fu, Zhicheng Zhang, Cheng Bian, Yizhou Yu
Date: 2023-01-30 00:00:00
Tasks: Representation Learning

Protein representation learning has primarily benefited from the remarkable development of language models (LMs). Accordingly, pre-trained protein models also suffer from a problem in LMs: a lack of factual knowledge. The recent solution models the relationships between protein and associated knowledge terms as the knowledge encoding objective. However, it fails to explore the relationships at a more granular level, i.e., the token level. To mitigate this, we propose Knowledge-exploited Auto-encoder for Protein (KeAP), which performs token-level knowledge graph exploration for protein representation learning. In practice, non-masked amino acids iteratively query the associated knowledge tokens to extract and integrate helpful information for restoring masked amino acids via attention. We show that KeAP can consistently outperform the previous counterpart on 9 representative downstream applications, sometimes surpassing it by large margins. These results suggest that KeAP provides an alternative yet effective way to perform knowledge enhanced protein representation learning.
STEEL: Singularity-aware Reinforcement Learning
Authors: Xiaohong Chen, Zhengling Qi, Runzhe Wan
Date: 2023-01-30 00:00:00
Tasks: Off-policy evaluation, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Batch reinforcement learning (RL) aims at leveraging pre-collected data to find an optimal policy that maximizes the expected total rewards in a dynamic environment. The existing methods require absolutely continuous assumption (e.g., there do not exist non-overlapping regions) on the distribution induced by target policies with respect to the data distribution over either the state or action or both. We propose a new batch RL algorithm that allows for singularity for both state and action spaces (e.g., existence of non-overlapping regions between offline data distribution and the distribution induced by the target policies) in the setting of an infinite-horizon Markov decision process with continuous states and actions. We call our algorithm STEEL: SingulariTy-awarE rEinforcement Learning. Our algorithm is motivated by a new error analysis on off-policy evaluation, where we use maximum mean discrepancy, together with distributionally robust optimization, to characterize the error of off-policy evaluation caused by the possible singularity and to enable model extrapolation. By leveraging the idea of pessimism and under some technical conditions, we derive a first finite-sample regret guarantee for our proposed algorithm under singularity. Compared with existing algorithms,by requiring only minimal data-coverage assumption, STEEL improves the applicability and robustness of batch RL. In addition, a two-step adaptive STEEL, which is nearly tuning-free, is proposed. Extensive simulation studies and one (semi)-real experiment on personalized pricing demonstrate the superior performance of our methods in dealing with possible singularity in batch RL.
Contrastive Meta-Learning for Partially Observable Few-Shot Learning
Authors: Adam Jelley, Amos Storkey, Antreas Antoniou, Sam Devlin
Date: 2023-01-30 00:00:00
Tasks: Few-Shot Learning, Meta-Learning, Representation Learning

Many contrastive and meta-learning approaches learn representations by identifying common features in multiple views. However, the formalism for these approaches generally assumes features to be shared across views to be captured coherently. We consider the problem of learning a unified representation from partial observations, where useful features may be present in only some of the views. We approach this through a probabilistic formalism enabling views to map to representations with different levels of uncertainty in different components; these views can then be integrated with one another through marginalisation over that uncertainty. Our approach, Partial Observation Experts Modelling (POEM), then enables us to meta-learn consistent representations from partial observations. We evaluate our approach on an adaptation of a comprehensive few-shot learning benchmark, Meta-Dataset, and demonstrate the benefits of POEM over other meta-learning methods at representation learning from partial observations. We further demonstrate the utility of POEM by meta-learning to represent an environment from partial views observed by an agent exploring the environment.
Falsification of Internal and External Validity in Observational Studies via Conditional Moment Restrictions
Authors: Zeshan Hussain, Ming-Chieh Shih, Michael Oberst, Ilker Demirel, David Sontag
Date: 2023-01-30 00:00:00
Tasks: counterfactual

Randomized Controlled Trials (RCT)s are relied upon to assess new treatments, but suffer from limited power to guide personalized treatment decisions. On the other hand, observational (i.e., non-experimental) studies have large and diverse populations, but are prone to various biases (e.g. residual confounding). To safely leverage the strengths of observational studies, we focus on the problem of falsification, whereby RCTs are used to validate causal effect estimates learned from observational data. In particular, we show that, given data from both an RCT and an observational study, assumptions on internal and external validity have an observable, testable implication in the form of a set of Conditional Moment Restrictions (CMRs). Further, we show that expressing these CMRs with respect to the causal effect, or "causal contrast", as opposed to individual counterfactual means, provides a more reliable falsification test. In addition to giving guarantees on the asymptotic properties of our test, we demonstrate superior power and type I error of our approach on semi-synthetic and real world datasets. Our approach is interpretable, allowing a practitioner to visualize which subgroups in the population lead to falsification of an observational study.
Doubly Optimal No-Regret Learning in Monotone Games
Authors: Yang Cai, Weiqiang Zheng
Date: 2023-01-30 00:00:00

We consider online learning in multi-player smooth monotone games. Existing algorithms have limitations such as (1) being only applicable to strongly monotone games; (2) lacking the no-regret guarantee; (3) having only asymptotic or slow $O(\frac{1}{\sqrt{T}})$ last-iterate convergence rate to a Nash equilibrium. While the $O(\frac{1}{\sqrt{T}})$ rate is tight for a large class of algorithms including the well-studied extragradient algorithm and optimistic gradient algorithm, it is not optimal for all gradient-based algorithms. We propose the accelerated optimistic gradient (AOG) algorithm, the first doubly optimal no-regret learning algorithm for smooth monotone games. Namely, our algorithm achieves both (i) the optimal $O(\sqrt{T})$ regret in the adversarial setting under smooth and convex loss functions and (ii) the optimal $O(\frac{1}{T})$ last-iterate convergence rate to a Nash equilibrium in multi-player smooth monotone games. As a byproduct of the accelerated last-iterate convergence rate, we further show that each player suffers only an $O(\log T)$ individual worst-case dynamic regret, providing an exponential improvement over the previous state-of-the-art $O(\sqrt{T})$ bound.
A Fully-Automated Framework Integrating Gaussian Process Regression and Bayesian Optimization to Design Pin-Fins
Authors: Susheel Dharmadhikari, Reid A. Berdanier, Karen A. Thole, Amrita Basak
Date: 2023-01-30 00:00:00
Tasks: Bayesian Optimization, Gaussian Processes, regression

Pin fins are imperative in the cooling of turbine blades. The designs of pin fins, therefore, have seen significant research in the past. With the developments in metal additive manufacturing, novel design approaches toward complex geometries are now feasible. To that end, this article presents a Bayesian optimization approach for designing inline pins that can achieve low pressure loss. The pin-fin shape is defined using featurized (parametrized) piecewise cubic splines in 2D. The complexity of the shape is dependent on the number of splines used for the analysis. From a method development perspective, the study is performed using three splines. Owing to this piece-wise modeling, a unique pin fin design is defined using five features. After specifying the design, a computational fluid dynamics-based model is developed that computes the pressure drop during the flow. Bayesian optimization is carried out on a Gaussian processes-based surrogate to obtain an optimal combination of pin-fin features to minimize the pressure drop. The results show that the optimization tends to approach an aerodynamic design leading to low pressure drop corroborating with the existing knowledge. Furthermore, multiple iterations of optimizations are conducted with varying degree of input data. The results reveal that a convergence to similar optimal design is achieved with a minimum of just twenty five initial design-of-experiments data points for the surrogate. Sensitivity analysis shows that the distance between the rows of the pin fins is the most dominant feature influencing the pressure drop. In summary, the newly developed automated framework demonstrates remarkable capabilities in designing pin fins with superior performance characteristics.
Benchmarking optimality of time series classification methods in distinguishing diffusions
Authors: Zehong Zhang, Fei Lu, Esther Xu Fei, Terry Lyons, Yannis Kevrekidis, Tom Woolf
Date: 2023-01-30 00:00:00
Tasks: Benchmarking, Gaussian Processes, LEMMA, Time Series, Time Series Analysis, Time Series Classification

Statistical optimality benchmarking is crucial for analyzing and designing time series classification (TSC) algorithms. This study proposes to benchmark the optimality of TSC algorithms in distinguishing diffusion processes by the likelihood ratio test (LRT). The LRT is an optimal classifier by the Neyman-Pearson lemma. The LRT benchmarks are computationally efficient because the LRT does not need training, and the diffusion processes can be efficiently simulated and are flexible to reflect the specific features of real-world applications. We demonstrate the benchmarking with three widely-used TSC algorithms: random forest, ResNet, and ROCKET. These algorithms can achieve the LRT optimality for univariate time series and multivariate Gaussian processes. However, these model-agnostic algorithms are suboptimal in classifying high-dimensional nonlinear multivariate time series. Additionally, the LRT benchmark provides tools to analyze the dependence of classification accuracy on the time length, dimension, temporal sampling frequency, and randomness of the time series.
Generalization on the Unseen, Logic Reasoning and Degree Curriculum
Authors: Emmanuel Abbe, Samy Bengio, Aryo Lotfi, Kevin Rizk
Date: 2023-01-30 00:00:00
Tasks: Out-of-Distribution Generalization

This paper considers the learning of logical (Boolean) functions with a focus on the generalization on the unseen (GOTU) setting, a strong case of out-of-distribution generalization. This is motivated by the fact that the rich combinatorial nature of data in certain reasoning tasks (e.g., arithmetic/logic) makes representative data sampling challenging, and learning successfully under GOTU gives a first vignette of an 'extrapolating' or 'reasoning' learner. We study how different network architectures trained by (S)GD perform under GOTU and provide both theoretical and experimental evidence that for sparse functions and a class of network models including instances of Transformers, random features models, and linear networks, a min-degree-interpolator is learned on the unseen. More specifically, this means an interpolator of the training data that has minimal Fourier mass on the higher degree basis elements. These findings lead to two implications: (1) we provide an explanation to the length generalization problem for Boolean functions (e.g., Anil et al. 2022); (2) we introduce a curriculum learning algorithm called Degree-Curriculum that learns monomials more efficiently by incrementing supports. Finally, we discuss extensions to other models or non-sparse regimes where the min-degree bias may still occur or fade, as well as how it can be potentially corrected when undesirable.
Prediction of Customer Churn in Banking Industry
Authors: Sina Esmaeilpour Charandabi
Date: 2023-01-30 00:00:00
Tasks: feature selection, Prediction

With the growing competition in banking industry, banks are required to follow customer retention strategies while they are trying to increase their market share by acquiring new customers. This study compares the performance of six supervised classification techniques to suggest an efficient model to predict customer churn in banking industry, given 10 demographic and personal attributes from 10000 customers of European banks. The effect of feature selection, class imbalance, and outliers will be discussed for ANN and random forest as the two competing models. As shown, unlike random forest, ANN does not reveal any serious concern regarding overfitting and is also robust to noise. Therefore, ANN structure with five nodes in a single hidden layer is recognized as the best performing classifier.
Optimal Approximation Complexity of High-Dimensional Functions with Neural Networks
Authors: Vincent P. H. Goverse, Jad Hamdan, Jared Tanner
Date: 2023-01-30 00:00:00
Tasks: Vocal Bursts Intensity Prediction

We investigate properties of neural networks that use both ReLU and $x^2$ as activation functions and build upon previous results to show that both analytic functions and functions in Sobolev spaces can be approximated by such networks of constant depth to arbitrary accuracy, demonstrating optimal order approximation rates across all nonlinear approximators, including standard ReLU networks. We then show how to leverage low local dimensionality in some contexts to overcome the curse of dimensionality, obtaining approximation rates that are optimal for unknown lower-dimensional subspaces.
Stationary Kernels and Gaussian Processes on Lie Groups and their Homogeneous Spaces II: non-compact symmetric spaces
Authors: Iskander Azangulov, Andrei Smolensky, Alexander Terenin, Viacheslav Borovitskiy
Date: 2023-01-30 00:00:00
Tasks: Gaussian Processes

Gaussian processes are arguably the most important class of spatiotemporal models within machine learning. They encode prior information about the modeled function and can be used for exact or approximate Bayesian learning. In many applications, particularly in physical sciences and engineering, but also in areas such as geostatistics and neuroscience, invariance to symmetries is one of the most fundamental forms of prior information one can consider. The invariance of a Gaussian process' covariance to such symmetries gives rise to the most natural generalization of the concept of stationarity to such spaces. In this work, we develop constructive and practical techniques for building stationary Gaussian processes on a very large class of non-Euclidean spaces arising in the context of symmetries. Our techniques make it possible to (i) calculate covariance kernels and (ii) sample from prior and posterior Gaussian processes defined on such spaces, both in a practical manner. This work is split into two parts, each involving different technical considerations: part I studies compact spaces, while part II studies non-compact spaces possessing certain structure. Our contributions make the non-Euclidean Gaussian process models we study compatible with well-understood computational techniques available in standard Gaussian process software packages, thereby making them accessible to practitioners.
Improved Regret for Efficient Online Reinforcement Learning with Linear Function Approximation
Authors: Uri Sherman, Tomer Koren, Yishay Mansour
Date: 2023-01-30 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning (RL)

We study reinforcement learning with linear function approximation and adversarially changing cost functions, a setup that has mostly been considered under simplifying assumptions such as full information feedback or exploratory conditions.We present a computationally efficient policy optimization algorithm for the challenging general setting of unknown dynamics and bandit feedback, featuring a combination of mirror-descent and least squares policy evaluation in an auxiliary MDP used to compute exploration bonuses.Our algorithm obtains an $\widetilde O(K^{6/7})$ regret bound, improving significantly over previous state-of-the-art of $\widetilde O (K^{14/15})$ in this setting. In addition, we present a version of the same algorithm under the assumption a simulator of the environment is available to the learner (but otherwise no exploratory assumptions are made), and prove it obtains state-of-the-art regret of $\widetilde O (K^{2/3})$.
Operator Fusion in XLA: Analysis and Evaluation
Authors: Daniel Snider, Ruofan Liang
Date: 2023-01-30 00:00:00

Machine learning (ML) compilers are an active area of research because they offer the potential to automatically speedup tensor programs. Kernel fusion is often cited as an important optimization performed by ML compilers. However, there exists a knowledge gap about how XLA, the most common ML compiler, applies this nuanced optimization, what kind of speedup it can afford, and what low-level effects it has on hardware. Our paper aims to bridge this knowledge gap by studying key compiler passes of XLA's source code. Our evaluation on a reinforcement learning environment Cartpole shows how different fusion decisions in XLA are made in practice. Furthermore, we implement several XLA kernel fusion strategies that can achieve up to 10.56x speedup compared to our baseline implementation.
Federated Learning for Water Consumption Forecasting in Smart Cities
Authors: Mohammed El Hanjri, Hibatallah Kabbaj, Abdellatif Kobbane, Amine Abouaomar
Date: 2023-01-30 00:00:00
Tasks: Federated Learning

Water consumption remains a major concern among the world's future challenges. For applications like load monitoring and demand response, deep learning models are trained using enormous volumes of consumption data in smart cities. On the one hand, the information used is private. For instance, the precise information gathered by a smart meter that is a part of the system's IoT architecture at a consumer's residence may give details about the appliances and, consequently, the consumer's behavior at home. On the other hand, enormous data volumes with sufficient variation are needed for the deep learning models to be trained properly. This paper introduces a novel model for water consumption prediction in smart cities while preserving privacy regarding monthly consumption. The proposed approach leverages federated learning (FL) as a machine learning paradigm designed to train a machine learning model in a distributed manner while avoiding sharing the users data with a central training facility. In addition, this approach is promising to reduce the overhead utilization through decreasing the frequency of data transmission between the users and the central entity. Extensive simulation illustrate that the proposed approach shows an enhancement in predicting water consumption for different households.
On the Efficacy of Metrics to Describe Adversarial Attacks
Authors: Tommaso Puccetti, Tommaso Zoppi, Andrea Ceccarelli
Date: 2023-01-30 00:00:00

Adversarial defenses are naturally evaluated on their ability to tolerate adversarial attacks. To test defenses, diverse adversarial attacks are crafted, that are usually described in terms of their evading capability and the L0, L1, L2, and Linf norms. We question if the evading capability and L-norms are the most effective information to claim that defenses have been tested against a representative attack set. To this extent, we select image quality metrics from the state of the art and search correlations between image perturbation and detectability. We observe that computing L-norms alone is rarely the preferable solution. We observe a strong correlation between the identified metrics computed on an adversarial image and the output of a detector on such an image, to the extent that they can predict the response of a detector with approximately 0.94 accuracy. Further, we observe that metrics can classify attacks based on similar perturbations and similar detectability. This suggests a possible review of the approach to evaluate detectors, where additional metrics are included to assure that a representative attack dataset is selected.
Identifying Expert Behavior in Offline Training Datasets Improves Behavioral Cloning of Robotic Manipulation Policies
Authors: Qiang Wang, Robert McCarthy, David Cordova Bulens, Francisco Roldan Sanchez, Kevin McGuinness, Noel E. O'Connor, Stephen J. Redmond
Date: 2023-01-30 00:00:00
Tasks: Data Augmentation, Feature Engineering, Imitation Learning, Offline RL, Reinforcement Learning (RL)

This paper presents our solution for the Real Robot Challenge (RRC) III, a competition featured in the NeurIPS 2022 Competition Track, aimed at addressing dexterous robotic manipulation tasks through learning from pre-collected offline data. Participants were provided with two types of datasets for each task: expert and mixed datasets with varying skill levels. While the simplest offline policy learning algorithm, Behavioral Cloning (BC), performed remarkably well when trained on expert datasets, it outperformed even the most advanced offline reinforcement learning (RL) algorithms. However, BC's performance deteriorated when applied to mixed datasets, and the performance of offline RL algorithms was also unsatisfactory. Upon examining the mixed datasets, we observed that they contained a significant amount of expert data, although this data was unlabeled. To address this issue, we proposed a semi-supervised learning-based classifier to identify the underlying expert behavior within mixed datasets, effectively isolating the expert data. To further enhance BC's performance, we leveraged the geometric symmetry of the RRC arena to augment the training dataset through mathematical transformations. In the end, our submission surpassed that of all other participants, even those who employed complex offline RL algorithms and intricate data processing and feature engineering techniques.