pwc-archive/papers-with-abstracts huggingface dataset:
MambaNet: A Hybrid Neural Network for Predicting the NBA Playoffs
Authors: Reza Khanmohammadi, Sari Saba-Sadiya, Sina Esfandiarpour, Tuka Alhanai, Mohammad M. Ghassemi
Date: 2022-10-31 00:00:00
Tasks: Time Series, Time Series Analysis

In this paper, we present Mambanet: a hybrid neural network for predicting the outcomes of Basketball games. Contrary to other studies, which focus primarily on season games, this study investigates playoff games. MambaNet is a hybrid neural network architecture that processes a time series of teams' and players' game statistics and generates the probability of a team winning or losing an NBA playoff match. In our approach, we utilize Feature Imitating Networks to provide latent signal-processing feature representations of game statistics to further process with convolutional, recurrent, and dense neural layers. Three experiments using six different datasets are conducted to evaluate the performance and generalizability of our architecture against a wide range of previous studies. Our final method successfully predicted the AUC from 0.72 to 0.82, beating the best-performing baseline models by a considerable margin.
Fault diagnosis for open-circuit faults in NPC inverter based on knowledge-driven and data-driven approaches
Authors: Lei Kou, Chuang Liu, Guo-wei Cai, Jia-ning Zhou, Quan-de Yuan, Si-miao Pang
Date: 2022-10-31 00:00:00
Tasks: Fault Diagnosis

In this study, the open-circuit faults diagnosis and location issue of the neutral-point-clamped (NPC) inverters are analysed. A novel fault diagnosis approach based on knowledge driven and data driven was presented for the open-circuit faults in insulated-gate bipolar transistors (IGBTs) of NPC inverter, and Concordia transform (knowledge driven) and random forests (RFs) technique (data driven) are employed to improve the robustness performance of the fault diagnosis classifier. First, the fault feature data of AC in either normal state or open-circuit faults states of NPC inverter are analysed and extracted. Second, the Concordia transform is used to process the fault samples, and it has been verified that the slopes of current trajectories are not affected by different loads in this study, which can help the proposed method to reduce overdependence on fault data. Moreover, then the transformed fault samples are adopted to train the RFs fault diagnosis classifier, and the fault diagnosis results show that the classification accuracy and robustness performance of the fault diagnosis classifier are improved. Finally, the diagnosis results of online fault diagnosis experiments show that the proposed classifier can locate the open-circuit fault of IGBTs in NPC inverter under the conditions of different loads.
Real-time high-resolution CO$_2$ geological storage prediction using nested Fourier neural operators
Authors: Gege Wen, Zongyi Li, Qirui Long, Kamyar Azizzadenesheli, Anima Anandkumar, Sally M. Benson
Date: 2022-10-31 00:00:00

Carbon capture and storage (CCS) plays an essential role in global decarbonization. Scaling up CCS deployment requires accurate and high-resolution modeling of the storage reservoir pressure buildup and the gaseous plume migration. However, such modeling is very challenging at scale due to the high computational costs of existing numerical methods. This challenge leads to significant uncertainties in evaluating storage opportunities, which can delay the pace of large-scale CCS deployment. We introduce Nested Fourier Neural Operator (FNO), a machine-learning framework for high-resolution dynamic 3D CO2 storage modeling at a basin scale. Nested FNO produces forecasts at different refinement levels using a hierarchy of FNOs and speeds up flow prediction nearly 700,000 times compared to existing methods. By learning the solution operator for the family of governing partial differential equations, Nested FNO creates a general-purpose numerical simulator alternative for CO2 storage with diverse reservoir conditions, geological heterogeneity, and injection schemes. Our framework enables unprecedented real-time modeling and probabilistic simulations that can support the scale-up of global CCS deployment.
Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery
Authors: Ya Ju Fan, Jonathan E. Allen, Kevin S. McLoughlin, Da Shi, Brian J. Bennion, Xiaohua Zhang, Felice C. Lightstone
Date: 2022-10-31 00:00:00
Tasks: Drug Discovery, Uncertainty Quantification

Neural Network (NN) models provide potential to speed up the drug discovery process and reduce its failure rates. The success of NN models require uncertainty quantification (UQ) as drug discovery explores chemical space beyond the training data distribution. Standard NN models do not provide uncertainty information. Methods that combine Bayesian models with NN models address this issue, but are difficult to implement and more expensive to train. Some methods require changing the NN architecture or training procedure, limiting the selection of NN models. Moreover, predictive uncertainty can come from different sources. It is important to have the ability to separately model different types of predictive uncertainty, as the model can take assorted actions depending on the source of uncertainty. In this paper, we examine UQ methods that estimate different sources of predictive uncertainty for NN models aiming at drug discovery. We use our prior knowledge on chemical compounds to design the experiments. By utilizing a visualization method we create non-overlapping and chemically diverse partitions from a collection of chemical compounds. These partitions are used as training and test set splits to explore NN model uncertainty. We demonstrate how the uncertainties estimated by the selected methods describe different sources of uncertainty under different partitions and featurization schemes and the relationship to prediction error.
FrozenQubits: Boosting Fidelity of QAOA by Skipping Hotspot Nodes
Authors: Ramin Ayanzadeh, Narges Alavisamani, Poulami Das, Moinuddin Qureshi
Date: 2022-10-31 00:00:00

Quantum Approximate Optimization Algorithm (QAOA) is one of the leading candidates for demonstrating the quantum advantage using near-term quantum computers. Unfortunately, high device error rates limit us from reliably running QAOA circuits for problems with more than a few qubits. In QAOA, the problem graph is translated into a quantum circuit such that every edge corresponds to two 2-qubit CNOT operations in each layer of the circuit. As CNOTs are extremely error-prone, the fidelity of QAOA circuits is dictated by the number of edges in the problem graph. We observe that majority of graphs corresponding to real-world applications follow the ``power-law`` distribution, where some hotspot nodes have significantly higher number of connections. We leverage this insight and propose ``FrozenQubits`` that freezes the hotspot nodes or qubits and intelligently partitions the state-space of the given problem into several smaller sub-spaces which are then solved independently. The corresponding QAOA sub-circuits are significantly less vulnerable to gate and decoherence errors due to the reduced number of CNOT operations in each sub-circuit. Unlike prior circuit-cutting approaches, FrozenQubits does not require any exponentially complex post-processing step. Our evaluations with 5,300 QAOA circuits on eight different quantum computers from IBM shows that FrozenQubits can improve the quality of solutions by 8.73x on average (and by up to 57x), albeit utilizing 2x more quantum resources.
Uncertainty Aware Trader-Company Method: Interpretable Stock Price Prediction Capturing Uncertainty
Authors: Yugo Fujimoto, Kei Nakagawa, Kentaro Imajo, Kentaro Minami
Date: 2022-10-31 00:00:00
Tasks: Prediction, Stock Prediction, Stock Price Prediction

Machine learning is an increasingly popular tool with some success in predicting stock prices. One promising method is the Trader-Company~(TC) method, which takes into account the dynamism of the stock market and has both high predictive power and interpretability. Machine learning-based stock prediction methods including the TC method have been concentrating on point prediction. However, point prediction in the absence of uncertainty estimates lacks credibility quantification and raises concerns about safety. The challenge in this paper is to make an investment strategy that combines high predictive power and the ability to quantify uncertainty. We propose a novel approach called Uncertainty Aware Trader-Company Method~(UTC) method. The core idea of this approach is to combine the strengths of both frameworks by merging the TC method with the probabilistic modeling, which provides probabilistic predictions and uncertainty estimations. We expect this to retain the predictive power and interpretability of the TC method while capturing the uncertainty. We theoretically prove that the proposed method estimates the posterior variance and does not introduce additional biases from the original TC method. We conduct a comprehensive evaluation of our approach based on the synthetic and real market datasets. We confirm with synthetic data that the UTC method can detect situations where the uncertainty increases and the prediction is difficult. We also confirmed that the UTC method can detect abrupt changes in data generating distributions. We demonstrate with real market data that the UTC method can achieve higher returns and lower risks than baselines.
Improved Learning-augmented Algorithms for k-means and k-medians Clustering
Authors: Thy Nguyen, Anamay Chaturvedi, Huy Lê Nguyen
Date: 2022-10-31 00:00:00
Tasks: Clustering

We consider the problem of clustering in the learning-augmented setting, where we are given a data set in $d$-dimensional Euclidean space, and a label for each data point given by an oracle indicating what subsets of points should be clustered together. This setting captures situations where we have access to some auxiliary information about the data set relevant for our clustering objective, for instance the labels output by a neural network. Following prior work, we assume that there are at most an $\alpha \in (0,c)$ for some $c<1$ fraction of false positives and false negatives in each predicted cluster, in the absence of which the labels would attain the optimal clustering cost $\mathrm{OPT}$. For a dataset of size $m$, we propose a deterministic $k$-means algorithm that produces centers with improved bound on clustering cost compared to the previous randomized algorithm while preserving the $O( d m \log m)$ runtime. Furthermore, our algorithm works even when the predictions are not very accurate, i.e. our bound holds for $\alpha$ up to $1/2$, an improvement over $\alpha$ being at most $1/7$ in the previous work. For the $k$-medians problem we improve upon prior work by achieving a biquadratic improvement in the dependence of the approximation factor on the accuracy parameter $\alpha$ to get a cost of $(1+O(\alpha))\mathrm{OPT}$, while requiring essentially just $O(md \log^3 m/\alpha)$ runtime.
A picture of the space of typical learnable tasks
Authors: Rahul Ramesh, Jialin Mao, Itay Griniasty, Rubing Yang, Han Kheng Teoh, Mark Transtrum, James P. Sethna, Pratik Chaudhari
Date: 2022-10-31 00:00:00
Tasks: Contrastive Learning, Meta-Learning, Representation Learning

We develop information geometric techniques to understand the representations learned by deep networks when they are trained on different tasks using supervised, meta-, semi-supervised and contrastive learning. We shed light on the following phenomena that relate to the structure of the space of tasks: (1) the manifold of probabilistic models trained on different tasks using different representation learning methods is effectively low-dimensional; (2) supervised learning on one task results in a surprising amount of progress even on seemingly dissimilar tasks; progress on other tasks is larger if the training task has diverse classes; (3) the structure of the space of tasks indicated by our analysis is consistent with parts of the Wordnet phylogenetic tree; (4) episodic meta-learning algorithms and supervised learning traverse different trajectories during training but they fit similar models eventually; (5) contrastive and semi-supervised learning methods traverse trajectories similar to those of supervised learning. We use classification tasks constructed from the CIFAR-10 and Imagenet datasets to study these phenomena.
Convergence Rates of Stochastic Zeroth-order Gradient Descent for Ł ojasiewicz Functions
Authors: Tianyu Wang, Yasong Feng
Date: 2022-10-31 00:00:00

We prove convergence rates of Stochastic Zeroth-order Gradient Descent (SZGD) algorithms for Lojasiewicz functions. The SZGD algorithm iterates as \begin{align*} \mathbf{x}_{t+1} = \mathbf{x}_t - \eta_t \widehat{\nabla} f (\mathbf{x}_t), \qquad t = 0,1,2,3,\cdots , \end{align*} where $f$ is the objective function that satisfies the \L ojasiewicz inequality with \L ojasiewicz exponent $\theta$, $\eta_t$ is the step size (learning rate), and $ \widehat{\nabla} f (\mathbf{x}_t) $ is the approximate gradient estimated using zeroth-order information only. Our results show that $ \{ f (\mathbf{x}_t) - f (\mathbf{x}_\infty) \}_{t \in \mathbb{N} } $ can converge faster than $ \{ \| \mathbf{x}_t - \mathbf{x}_\infty \| \}_{t \in \mathbb{N} }$, regardless of whether the objective $f$ is smooth or nonsmooth.
Comparison of two artificial neural networks trained for the surrogate modeling of stress in materially heterogeneous elastoplastic solids
Authors: Sarthak Kapoor, Jaber Rezaei Mianroodi, Mohammad Khorrami, Nima S. Siboni, Bob Svendsen
Date: 2022-10-31 00:00:00

The purpose of this work is the systematic comparison of the application of two artificial neural networks (ANNs) to the surrogate modeling of the stress field in materially heterogeneous periodic polycrystalline microstructures. The first ANN is a UNet-based convolutional neural network (CNN) for periodic data, and the second is based on Fourier neural operators (FNO). Both of these were trained, validated, and tested with results from the numerical solution of the boundary-value problem (BVP) for quasi-static mechanical equilibrium in periodic grain microstructures with square domains. More specifically, these ANNs were trained to correlate the spatial distribution of material properties with the equilibrium stress field under uniaxial tensile loading. The resulting trained ANNs (tANNs) calculate the stress field for a given microstructure on the order of 1000 (UNet) to 2500 (FNO) times faster than the numerical solution of the corresponding BVP. For microstructures in the test dataset, the FNO-based tANN, or simply FNO, is more accurate than its UNet-based counterpart; the normalized mean absolute error of different stress components for the former is 0.25-0.40% as compared to 1.41-2.15% for the latter. Errors in FNO are restricted to grain boundary regions, whereas the error in U-Net also comes from within the grain. In comparison to U-Net, errors in FNO are more robust to large variations in spatial resolution as well as small variations in grain density. On other hand, errors in U-Net are robust to variations in boundary box aspect ratio, whereas errors in FNO increase as the domain becomes rectangular. Both tANNs are however unable to reproduce strong stress gradients, especially around regions of stress concentration.
When Do We Need Graph Neural Networks for Node Classification?
Authors: Sitao Luan, Chenqing Hua, Qincheng Lu, Jiaqi Zhu, Xiao-Wen Chang, Doina Precup
Date: 2022-10-30 00:00:00
Tasks: Classification, Inductive Bias, Node Classification

Graph Neural Networks (GNNs) extend basic Neural Networks (NNs) by additionally making use of graph structure based on the relational inductive bias (edge bias), rather than treating the nodes as collections of independent and identically distributed (i.i.d.) samples. Though GNNs are believed to outperform basic NNs in real-world tasks, it is found that in some cases, GNNs have little performance gain or even underperform graph-agnostic NNs. To identify these cases, based on graph signal processing and statistical hypothesis testing, we propose two measures which analyze the cases in which the edge bias in features and labels does not provide advantages. Based on the measures, a threshold value can be given to predict the potential performance advantages of graph-aware models over graph-agnostic models.
Representation Learning for General-sum Low-rank Markov Games
Authors: Chengzhuo Ni, Yuda Song, Xuezhou Zhang, Chi Jin, Mengdi Wang
Date: 2022-10-30 00:00:00
Tasks: Representation Learning

We study multi-agent general-sum Markov games with nonlinear function approximation. We focus on low-rank Markov games whose transition matrix admits a hidden low-rank structure on top of an unknown non-linear representation. The goal is to design an algorithm that (1) finds an $\varepsilon$-equilibrium policy sample efficiently without prior knowledge of the environment or the representation, and (2) permits a deep-learning friendly implementation. We leverage representation learning and present a model-based and a model-free approach to construct an effective representation from the collected data. For both approaches, the algorithm achieves a sample complexity of poly$(H,d,A,1/\varepsilon)$, where $H$ is the game horizon, $d$ is the dimension of the feature vector, $A$ is the size of the joint action space and $\varepsilon$ is the optimality gap. When the number of players is large, the above sample complexity can scale exponentially with the number of players in the worst case. To address this challenge, we consider Markov games with a factorized transition structure and present an algorithm that escapes such exponential scaling. To our best knowledge, this is the first sample-efficient algorithm for multi-agent general-sum Markov games that incorporates (non-linear) function approximation. We accompany our theoretical result with a neural network-based implementation of our algorithm and evaluate it against the widely used deep RL baseline, DQN with fictitious play.
Semantic-Native Communication: A Simplicial Complex Perspective
Authors: Qiyang Zhao, Mehdi Bennis, Merouane Debbah, Daniel Benevides da Costa
Date: 2022-10-30 00:00:00
Tasks: Semantic Communication

Semantic communication enables intelligent agents to extract meaning (or semantics) of information via interaction, to carry out collaborative tasks. In this paper, we study semantic communication from a topological space perspective, in which higher-order data semantics live in a simplicial complex. Specifically, a transmitter first maps its data into a $k$-order simplicial complex and then learns its high-order correlations. The simplicial structure and corresponding features are encoded into semantic embeddings in latent space for transmission. Subsequently, the receiver decodes the structure and infers the missing or distorted data. The transmitter and receiver collaboratively train a simplicial convolutional autoencoder to accomplish the semantic communication task. Experiments are carried out on a real dataset of Semantic Scholar Open Research Corpus, where one part of the semantic embedding is missing or distorted during communication. Numerical results show that the simplicial convolutional autoencoder enabled semantic communication effectively rebuilds the simplicial features and infer the missing data with $95\%$ accuracy, while achieving stable performance under channel noise. In contrast, the conventional autoencoder enabled communication fails to infer any missing data. Moreover, our approach is shown to effectively infer the distorted data without prior simplicial structure knowledge at the receiver, by learning extracted semantic information during communications. Leveraging the topological nature of information, the proposed method is also shown to be more reliable and efficient compared to several baselines, notably at low signal-to-noise (SNR) levels.
Interpretable Geometric Deep Learning via Learnable Randomness Injection
Authors: Siqi Miao, Yunan Luo, Mia Liu, Pan Li
Date: 2022-10-30 00:00:00
Tasks: Deep Learning

Point cloud data is ubiquitous in scientific fields. Recently, geometric deep learning (GDL) has been widely applied to solve prediction tasks with such data. However, GDL models are often complicated and hardly interpretable, which poses concerns to scientists who are to deploy these models in scientific analysis and experiments. This work proposes a general mechanism, learnable randomness injection (LRI), which allows building inherently interpretable models based on general GDL backbones. LRI-induced models, once trained, can detect the points in the point cloud data that carry information indicative of the prediction label. We also propose four datasets from real scientific applications that cover the domains of high-energy physics and biochemistry to evaluate the LRI mechanism. Compared with previous post-hoc interpretation methods, the points detected by LRI align much better and stabler with the ground-truth patterns that have actual scientific meanings. LRI is grounded by the information bottleneck principle, and thus LRI-induced models are also more robust to distribution shifts between training and test scenarios. Our code and datasets are available at \url{https://github.com/Graph-COM/LRI}.
Learning Heuristics for the Maximum Clique Enumeration Problem Using Low Dimensional Representations
Authors: Ali Baran Taşdemir, Tuna Karacan, Emir Kaan Kırmacı, Lale Özkahya
Date: 2022-10-30 00:00:00
Tasks: Classification, Combinatorial Optimization, Graph Embedding, Node Classification

Approximate solutions to various NP-hard combinatorial optimization problems have been found by learned heuristics using complex learning models. In particular, vertex (node) classification in graphs has been a helpful method towards finding the decision boundary to distinguish vertices in an optimal set from the rest. By following this approach, we use a learning framework for a pruning process of the input graph towards reducing the runtime of the maximum clique enumeration problem. We extensively study the role of using different vertex representations on the performance of this heuristic method, using graph embedding algorithms, such as Node2vec and DeepWalk, and representations using higher-order graph features comprising local subgraph counts. Our results show that Node2Vec and DeepWalk are promising embedding methods in representing nodes towards classification purposes. We observe that using local graph features in the classification process produce more accurate results when combined with a feature elimination process. Finally, we provide tests on random graphs to show the robustness and scalability of our method.
Learning to Defer to Multiple Experts: Consistent Surrogate Losses, Confidence Calibration, and Conformal Ensembles
Authors: Rajeev Verma, Daniel Barrejón, Eric Nalisnick
Date: 2022-10-30 00:00:00

We study the statistical properties of learning to defer (L2D) to multiple experts. In particular, we address the open problems of deriving a consistent surrogate loss, confidence calibration, and principled ensembling of experts. Firstly, we derive two consistent surrogates -- one based on a softmax parameterization, the other on a one-vs-all (OvA) parameterization -- that are analogous to the single expert losses proposed by Mozannar and Sontag (2020) and Verma and Nalisnick (2022), respectively. We then study the frameworks' ability to estimate P( m_j = y | x ), the probability that the jth expert will correctly predict the label for x. Theory shows the softmax-based loss causes mis-calibration to propagate between the estimates while the OvA-based loss does not (though in practice, we find there are trade offs). Lastly, we propose a conformal inference technique that chooses a subset of experts to query when the system defers. We perform empirical validation on tasks for galaxy, skin lesion, and hate speech classification.