pwc-archive/papers-with-abstracts huggingface dataset:
NBA2Vec: Dense feature representations of NBA players
Authors: Webster Guan, Nauman Javed, Peter Lu
Date: 2023-02-26 00:00:00

Understanding a player's performance in a basketball game requires an evaluation of the player in the context of their teammates and the opposing lineup. Here, we present NBA2Vec, a neural network model based on Word2Vec which extracts dense feature representations of each player by predicting play outcomes without the use of hand-crafted heuristics or aggregate statistical measures. Specifically, our model aimed to predict the outcome of a possession given both the offensive and defensive players on the court. By training on over 3.5 million plays involving 1551 distinct players, our model was able to achieve a 0.3 K-L divergence with respect to the empirical play-by-play distribution. The resulting embedding space is consistent with general classifications of player position and style, and the embedding dimensions correlated at a significant level with traditional box score metrics. Finally, we demonstrate that NBA2Vec accurately predicts the outcomes to various 2017 NBA Playoffs series, and shows potential in determining optimal lineup match-ups. Future applications of NBA2Vec embeddings to characterize players' style may revolutionize predictive models for player acquisition and coaching decisions that maximize team success.
Closed-loop Error Correction Learning Accelerates Experimental Discovery of Thermoelectric Materials
Authors: Hitarth Choubisa, Md Azimul Haque, Tong Zhu, Lewei Zeng, Maral Vafaie, Derya Baran, Edward H Sargent
Date: 2023-02-26 00:00:00
Tasks: Diversity

The exploration of thermoelectric materials is challenging considering the large materials space, combined with added exponential degrees of freedom coming from doping and the diversity of synthetic pathways. Here we seek to incorporate historical data and update and refine it using experimental feedback by employing error-correction learning (ECL). We thus learn from prior datasets and then adapt the model to differences in synthesis and characterization that are otherwise difficult to parameterize. We then apply this strategy to discovering thermoelectric materials where we prioritize synthesis at temperatures < 300{\deg}C. We document a previously unreported chemical family of thermoelectric materials, PbSe:SnSb, finding that the best candidate in this chemical family, 2 wt% SnSb doped PbSe, exhibits a power factor more than 2x that of PbSe. Our investigations show that our closed-loop experimentation strategy reduces the required number of experiments to find an optimized material by as much as 3x compared to high-throughput searches powered by state-of-the-art machine learning models. We also observe that this improvement is dependent on the accuracy of prior in a manner that exhibits diminishing returns, and after a certain accuracy is reached, it is factors associated with experimental pathways that dictate the trends.
Multi-objective Generative Design of Three-Dimensional Composite Materials
Authors: Zhengyang Zhang, Han Fang, Zhao Xu, Jiajie Lv, Yao Shen, Yanming Wang
Date: 2023-02-26 00:00:00
Tasks: Generative Adversarial Network

Composite materials with 3D architectures are desirable in a variety of applications for the capability of tailoring their properties to meet multiple functional requirements. By the arrangement of materials' internal components, structure design is of great significance in tuning the properties of the composites. However, most of the composite structures are proposed by empirical designs following existing patterns. Hindered by the complexity of 3D structures, it is hard to extract customized structures with multiple desired properties from large design space. Here we report a multi-objective driven Wasserstein generative adversarial network (MDWGAN) to implement inverse designs of 3D composite structures according to given geometrical, structural and mechanical requirements. Our framework consists a GAN based network which generates 3D composite structures possessing with similar geometrical and structural features to the target dataset. Besides, multiple objectives are introduced to our framework for the control of mechanical property and isotropy of the composites. Real time calculation of the properties in training iterations is achieved by an accurate surrogate model. We constructed a small and concise dataset to illustrate our framework. With multiple objectives combined by their weight, and the 3D-GAN act as a soft constraint, our framework is proved to be capable of tuning the properties of the generated composites in multiple aspects, while keeping the selected features of different kinds of structures. The feasibility on small dataset and potential scalability on objectives of other properties make our work a novel, effective approach to provide fast, experience free composite structure designs for various functional materials.
Guiding the Sequential Experiments in Autonomous Experimentation Platforms through EI-based Bayesian Optimization and Bayesian Model Averaging
Authors: Ahmed Shoyeb Raihan, Imtiaz Ahmed
Date: 2023-02-26 00:00:00
Tasks: Bayesian Optimization

Autonomous Experimentation Platforms (AEPs) are advanced manufacturing platforms that, under intelligent control, can sequentially search the material design space (MDS) and identify parameters with the desired properties. At the heart of the intelligent control of these AEPs is the policy guiding the sequential experiments, which is to choose the location to carry out the next experiment. In such cases, a balance between exploitation and exploration must be achieved. A Bayesian Optimization (BO) framework with Expected Improvement based (EI-based) acquisition function can effectively search the MDS and guide where to conduct the next experiments so that the underlying relationship can be identified with a smaller number of experiments. The traditional BO framework tries to optimize a black box objective function in a sequential manner by relying on a single model. However, this single-model approach does not account for model uncertainty. Bayesian Model Averaging (BMA) addresses this issue by working with multiple models and thus considering the uncertainty in the models. In this work, we first apply the conventional BO algorithm with the most popular EI-based experiment policy in a real-life fatigue dataset for steel to predict the fatigue strength of steel. Afterward, we apply BMA to the same dataset by working with a set of predictive models and compare the performance of BMA with the traditional BO algorithm, which relies on a single model for approximation. We compare the results in terms of RMSE and find that BMA performs better than EI-based BO in the prediction task by considering the model uncertainty in its framework.
Performance is not enough: the story told by a Rashomon quartet
Authors: Przemyslaw Biecek, Hubert Baniecki, Mateusz Krzyzinski, Dianne Cook
Date: 2023-02-26 00:00:00

The usual goal of supervised learning is to find the best model, the one that optimizes a particular performance measure. However, what if the explanation provided by this model is completely different from another model and different again from another model despite all having similarly good fit statistics? Is it possible that the equally effective models put the spotlight on different relationships in the data? Inspired by Anscombe's quartet, this paper introduces a Rashomon Quartet, i.e. a set of four models built on a synthetic dataset which have practically identical predictive performance. However, the visual exploration reveals distinct explanations of the relations in the data. This illustrative example aims to encourage the use of methods for model visualization to compare predictive models beyond their performance.
Kernel Conditional Moment Constraints for Confounding Robust Inference
Authors: Kei Ishikawa, Niao He
Date: 2023-02-26 00:00:00
Tasks: Multi-Armed Bandits, Sensitivity

We study policy evaluation of offline contextual bandits subject to unobserved confounders. Sensitivity analysis methods are commonly used to estimate the policy value under the worst-case confounding over a given uncertainty set. However, existing work often resorts to some coarse relaxation of the uncertainty set for the sake of tractability, leading to overly conservative estimation of the policy value. In this paper, we propose a general estimator that provides a sharp lower bound of the policy value. It can be shown that our estimator contains the recently proposed sharp estimator by Dorn and Guo (2022) as a special case, and our method enables a novel extension of the classical marginal sensitivity model using f-divergence. To construct our estimator, we leverage the kernel method to obtain a tractable approximation to the conditional moment constraints, which traditional non-sharp estimators failed to take into account. In the theoretical analysis, we provide a condition for the choice of the kernel which guarantees no specification error that biases the lower bound estimation. Furthermore, we provide consistency guarantees of policy evaluation and learning. In the experiments with synthetic and real-world data, we demonstrate the effectiveness of the proposed method.
Efficient fair PCA for fair representation learning
Authors: Matthäus Kleindessner, Michele Donini, Chris Russell, Muhammad Bilal Zafar
Date: 2023-02-26 00:00:00
Tasks: Representation Learning

We revisit the problem of fair principal component analysis (PCA), where the goal is to learn the best low-rank linear approximation of the data that obfuscates demographic information. We propose a conceptually simple approach that allows for an analytic solution similar to standard PCA and can be kernelized. Our methods have the same complexity as standard PCA, or kernel PCA, and run much faster than existing methods for fair PCA based on semidefinite programming or manifold optimization, while achieving similar results.
Improving Representational Continuity via Continued Pretraining
Authors: Michael Sun, Ananya Kumar, Divyam Madaan, Percy Liang
Date: 2023-02-26 00:00:00
Tasks: Continual Learning, Representation Learning, Transfer Learning

We consider the continual representation learning setting: sequentially pretrain a model $M'$ on tasks $T_1, \ldots, T_T$, and then adapt $M'$ on a small amount of data from each task $T_i$ to check if it has forgotten information from old tasks. Under a kNN adaptation protocol, prior work shows that continual learning methods improve forgetting over naive training (SGD). In reality, practitioners do not use kNN classifiers -- they use the adaptation method that works best (e.g., fine-tuning) -- here, we find that strong continual learning baselines do worse than naive training. Interestingly, we find that a method from the transfer learning community (LP-FT) outperforms naive training and the other continual learning methods. Even with standard kNN evaluation protocols, LP-FT performs comparably with strong continual learning methods (while being simpler and requiring less memory) on three standard benchmarks: sequential CIFAR-10, CIFAR-100, and TinyImageNet. LP-FT also reduces forgetting in a real world satellite remote sensing dataset (FMoW), and a variant of LP-FT gets state-of-the-art accuracies on an NLP continual learning benchmark.
Direct Estimation of Parameters in ODE Models Using WENDy: Weak-form Estimation of Nonlinear Dynamics
Authors: David M. Bortz, Daniel A. Messenger, Vanja Dukic
Date: 2023-02-26 00:00:00
Tasks: Computational Efficiency, Form

We introduce the Weak-form Estimation of Nonlinear Dynamics (WENDy) method for estimating model parameters for non-linear systems of ODEs. Without relying on any numerical differential equation solvers, WENDy computes accurate estimates and is robust to large (biologically relevant) levels of measurement noise. For low dimensional systems with modest amounts of data, WENDy is competitive with conventional forward solver-based nonlinear least squares methods in terms of speed and accuracy. For both higher dimensional systems and stiff systems, WENDy is typically both faster (often by orders of magnitude) and more accurate than forward solver-based approaches. The core mathematical idea involves an efficient conversion of the strong form representation of a model to its weak form, and then solving a regression problem to perform parameter inference. The core statistical idea rests on the Errors-In-Variables framework, which necessitates the use of the iteratively reweighted least squares algorithm. Further improvements are obtained by using orthonormal test functions, created from a set of C-infinity bump functions of varying support sizes. We demonstrate the high robustness and computational efficiency by applying WENDy to estimate parameters in some common models from population biology, neuroscience, and biochemistry, including logistic growth, Lotka-Volterra, FitzHugh-Nagumo, Hindmarsh-Rose, and a Protein Transduction Benchmark model. Software and code for reproducing the examples is available at (https://github.com/MathBioCU/WENDy).
No-Regret Linear Bandits beyond Realizability
Authors: Chong Liu, Ming Yin, Yu-Xiang Wang
Date: 2023-02-26 00:00:00

We study linear bandits when the underlying reward function is not linear. Existing work relies on a uniform misspecification parameter $\epsilon$ that measures the sup-norm error of the best linear approximation. This results in an unavoidable linear regret whenever $\epsilon > 0$. We describe a more natural model of misspecification which only requires the approximation error at each input $x$ to be proportional to the suboptimality gap at $x$. It captures the intuition that, for optimization problems, near-optimal regions should matter more and we can tolerate larger approximation errors in suboptimal regions. Quite surprisingly, we show that the classical LinUCB algorithm -- designed for the realizable case -- is automatically robust against such gap-adjusted misspecification. It achieves a near-optimal $\sqrt{T}$ regret for problems that the best-known regret is almost linear in time horizon $T$. Technically, our proof relies on a novel self-bounding argument that bounds the part of the regret due to misspecification by the regret itself.
Bochner integrals and neural networks
Authors: Paul C. Kainen, A. Vogt
Date: 2023-02-26 00:00:00

A Bochner integral formula is derived that represents a function in terms of weights and a parametrized family of functions. Comparison is made to pointwise formulations, norm inequalities relating pointwise and Bochner integrals are established, variation-spaces and tensor products are studied, and examples are presented. The paper develops a functional analytic theory of neural networks and shows that variation spaces are Banach spaces.
A Finite Sample Complexity Bound for Distributionally Robust Q-learning
Authors: Shengbo Wang, Nian Si, Jose Blanchet, Zhengyuan Zhou
Date: 2023-02-26 00:00:00
Tasks: Q-Learning

We consider a reinforcement learning setting in which the deployment environment is different from the training environment. Applying a robust Markov decision processes formulation, we extend the distributionally robust $Q$-learning framework studied in Liu et al. [2022]. Further, we improve the design and analysis of their multi-level Monte Carlo estimator. Assuming access to a simulator, we prove that the worst-case expected sample complexity of our algorithm to learn the optimal robust $Q$-function within an $\epsilon$ error in the sup norm is upper bounded by $\tilde O(|S||A|(1-\gamma)^{-5}\epsilon^{-2}p_{\wedge}^{-6}\delta^{-4})$, where $\gamma$ is the discount rate, $p_{\wedge}$ is the non-zero minimal support probability of the transition kernels and $\delta$ is the uncertainty size. This is the first sample complexity result for the model-free robust RL problem. Simulation studies further validate our theoretical results.
On Deep Generative Models for Approximation and Estimation of Distributions on Manifolds
Authors: Biraj Dahal, Alex Havrilla, Minshuo Chen, Tuo Zhao, Wenjing Liao
Date: 2023-02-25 00:00:00

Generative networks have experienced great empirical successes in distribution learning. Many existing experiments have demonstrated that generative networks can generate high-dimensional complex data from a low-dimensional easy-to-sample distribution. However, this phenomenon can not be justified by existing theories. The widely held manifold hypothesis speculates that real-world data sets, such as natural images and signals, exhibit low-dimensional geometric structures. In this paper, we take such low-dimensional data structures into consideration by assuming that data distributions are supported on a low-dimensional manifold. We prove statistical guarantees of generative networks under the Wasserstein-1 loss. We show that the Wasserstein-1 loss converges to zero at a fast rate depending on the intrinsic dimension instead of the ambient data dimension. Our theory leverages the low-dimensional geometric structures in data sets and justifies the practical power of generative networks. We require no smoothness assumptions on the data distribution which is desirable in practice.
Data-Copying in Generative Models: A Formal Framework
Authors: Robi Bhattacharjee, Sanjoy Dasgupta, Kamalika Chaudhuri
Date: 2023-02-25 00:00:00
Tasks: Memorization

There has been some recent interest in detecting and addressing memorization of training data by deep neural networks. A formal framework for memorization in generative models, called "data-copying," was proposed by Meehan et. al. (2020). We build upon their work to show that their framework may fail to detect certain kinds of blatant memorization. Motivated by this and the theory of non-parametric methods, we provide an alternative definition of data-copying that applies more locally. We provide a method to detect data-copying, and provably show that it works with high probability when enough data is available. We also provide lower bounds that characterize the sample requirement for reliable detection.
Kahramanmaras-Gaziantep, Turkiye Mw 7.8 Earthquake on February 6, 2023: Preliminary Report on Strong Ground Motion and Building Response Estimations
Authors: George Papazafeiropoulos, Vagelis Plevris
Date: 2023-02-25 00:00:00

The effects on structures of the earthquake with magnitude 7.8 on the Richter scale (moment magnitude scale) which took place in Pazarcik, Kahramanmaras, Turkiye at 04:17 a.m. local time (01:17 UTC) on February 6, 2023, are investigated by processing suitable seismic records using the open-source software OpenSeismoMatlab. The earthquake had a maximum Mercalli intensity of XI (Extreme) and it was followed by a Mw 7.5 earthquake nine hours later, centered 95 km to the north-northeast from the first. Peak and cumulative seismic measures as well as elastic response spectra, constant ductility (or isoductile) response spectra, and incremental dynamic analysis curves were calculated for two representative earthquake records of the main event. Furthermore, the acceleration response spectra of a large set of records were compared to the acceleration design spectrum of the Turkish seismic code. Based on the study, it is concluded that the structures were overloaded far beyond their normal design levels. This, in combination with considerable vertical seismic components, was a contributing factor towards the collapse of many buildings in the region. Modifications of the Turkish seismic code are required so that higher spectral acceleration values can be prescribed, especially in earthquake-prone regions.
Gauss-Newton Temporal Difference Learning with Nonlinear Function Approximation
Authors: Zhifa Ke, Junyu Zhang, Zaiwen Wen
Date: 2023-02-25 00:00:00
Tasks: Offline RL, Q-Learning

In this paper, a Gauss-Newton Temporal Difference (GNTD) learning method is proposed to solve the Q-learning problem with nonlinear function approximation. In each iteration, our method takes one Gauss-Newton (GN) step to optimize a variant of Mean-Squared Bellman Error (MSBE), where target networks are adopted to avoid double sampling. Inexact GN steps are analyzed so that one can safely and efficiently compute the GN updates by cheap matrix iterations. Under mild conditions, non-asymptotic finite-sample convergence to the globally optimal Q function is derived for various nonlinear function approximations. In particular, for neural network parameterization with relu activation, GNTD achieves an improved sample complexity of $\tilde{\mathcal{O}}(\varepsilon^{-1})$, as opposed to the $\mathcal{\mathcal{O}}(\varepsilon^{-2})$ sample complexity of the existing neural TD methods. An $\tilde{\mathcal{O}}(\varepsilon^{-1.5})$ sample complexity of GNTD is also established for general smooth function approximations. We validate our method via extensive experiments in several RL benchmarks, where GNTD exhibits both higher rewards and faster convergence than TD-type methods.
Knowledge Graph Completion with Counterfactual Augmentation
Authors: Heng Chang, Jie Cai, Jia Li
Date: 2023-02-25 00:00:00
Tasks: counterfactual, Knowledge Graph Completion, Relation, Triplet

Graph Neural Networks (GNNs) have demonstrated great success in Knowledge Graph Completion (KGC) by modeling how entities and relations interact in recent years. However, most of them are designed to learn from the observed graph structure, which appears to have imbalanced relation distribution during the training stage. Motivated by the causal relationship among the entities on a knowledge graph, we explore this defect through a counterfactual question: "would the relation still exist if the neighborhood of entities became different from observation?". With a carefully designed instantiation of a causal model on the knowledge graph, we generate the counterfactual relations to answer the question by regarding the representations of entity pair given relation as context, structural information of relation-aware neighborhood as treatment, and validity of the composed triplet as the outcome. Furthermore, we incorporate the created counterfactual relations with the GNN-based framework on KGs to augment their learning of entity pair representations from both the observed and counterfactual relations. Experiments on benchmarks show that our proposed method outperforms existing methods on the task of KGC, achieving new state-of-the-art results. Moreover, we demonstrate that the proposed counterfactual relations-based augmentation also enhances the interpretability of the GNN-based framework through the path interpretations of predictions.
Does Noise Affect Housing Prices? A Case Study in the Urban Area of Thessaloniki
Authors: Georgios Kamtziridis, Dimitris Vrakas, Grigorios Tsoumakas
Date: 2023-02-25 00:00:00

Real estate markets depend on various methods to predict housing prices, including models that have been trained on datasets of residential or commercial properties. Most studies endeavor to create more accurate machine learning models by utilizing data such as basic property characteristics as well as urban features like distances from amenities and road accessibility. Even though environmental factors like noise pollution can potentially affect prices, the research around this topic is limited. One of the reasons is the lack of data. In this paper, we reconstruct and make publicly available a general purpose noise pollution dataset based on published studies conducted by the Hellenic Ministry of Environment and Energy for the city of Thessaloniki, Greece. Then, we train ensemble machine learning models, like XGBoost, on property data for different areas of Thessaloniki to investigate the way noise influences prices through interpretability evaluation techniques. Our study provides a new noise pollution dataset that not only demonstrates the impact noise has on housing prices, but also indicates that the influence of noise on prices significantly varies among different areas of the same city.