pwc-archive/papers-with-abstracts huggingface dataset:
A Node-collaboration-informed Graph Convolutional Network for Precise Representation to Undirected Weighted Graphs
Authors: Ying Wang, Ye Yuan, Xin Luo
Date: 2022-11-30 00:00:00
Tasks: Model Optimization, Representation Learning

An undirected weighted graph (UWG) is frequently adopted to describe the interactions among a solo set of nodes from real applications, such as the user contact frequency from a social network services system. A graph convolutional network (GCN) is widely adopted to perform representation learning to a UWG for subsequent pattern analysis tasks such as clustering or missing data estimation. However, existing GCNs mostly neglects the latent collaborative information hidden in its connected node pairs. To address this issue, this study proposes to model the node collaborations via a symmetric latent factor analysis model, and then regards it as a node-collaboration module for supplementing the collaboration loss in a GCN. Based on this idea, a Node-collaboration-informed Graph Convolutional Network (NGCN) is proposed with three-fold ideas: a) Learning latent collaborative information from the interaction of node pairs via a node-collaboration module; b) Building the residual connection and weighted representation propagation to obtain high representation capacity; and c) Implementing the model optimization in an end-to-end fashion to achieve precise representation to the target UWG. Empirical studies on UWGs emerging from real applications demonstrate that owing to its efficient incorporation of node-collaborations, the proposed NGCN significantly outperforms state-of-the-art GCNs in addressing the task of missing weight estimation. Meanwhile, its good scalability ensures its compatibility with more advanced GCN extensions, which will be further investigated in our future studies.
Capturing long-range interaction with reciprocal space neural network
Authors: Hongyu Yu, Liangliang Hong, Shiyou Chen, Xingao Gong, Hongjun Xiang
Date: 2022-11-30 00:00:00
Tasks: Band Gap

Machine Learning (ML) interatomic models and potentials have been widely employed in simulations of materials. Long-range interactions often dominate in some ionic systems whose dynamics behavior is significantly influenced. However, the long-range effect such as Coulomb and Van der Wales potential is not considered in most ML interatomic potentials. To address this issue, we put forward a method that can take long-range effects into account for most ML local interatomic models with the reciprocal space neural network. The structure information in real space is firstly transformed into reciprocal space and then encoded into a reciprocal space potential or a global descriptor with full atomic interactions. The reciprocal space potential and descriptor keep full invariance of Euclidean symmetry and choice of the cell. Benefiting from the reciprocal-space information, ML interatomic models can be extended to describe the long-range potential including not only Coulomb but any other long-range interaction. A model NaCl system considering Coulomb interaction and the GaxNy system with defects are applied to illustrate the advantage of our approach. At the same time, our approach helps to improve the prediction accuracy of some global properties such as the band gap where the full atomic interaction beyond local atomic environments plays a very important role. In summary, our work has expanded the ability of current ML interatomic models and potentials when dealing with the long-range effect, hence paving a new way for accurate prediction of global properties and large-scale dynamic simulations of systems with defects.
FedGPO: Heterogeneity-Aware Global Parameter Optimization for Efficient Federated Learning
Authors: Young Geun Kim, Carole-Jean Wu
Date: 2022-11-30 00:00:00
Tasks: Federated Learning

Federated learning (FL) has emerged as a solution to deal with the risk of privacy leaks in machine learning training. This approach allows a variety of mobile devices to collaboratively train a machine learning model without sharing the raw on-device training data with the cloud. However, efficient edge deployment of FL is challenging because of the system/data heterogeneity and runtime variance. This paper optimizes the energy-efficiency of FL use cases while guaranteeing model convergence, by accounting for the aforementioned challenges. We propose FedGPO based on a reinforcement learning, which learns how to identify optimal global parameters (B, E, K) for each FL aggregation round adapting to the system/data heterogeneity and stochastic runtime variance. In our experiments, FedGPO improves the model convergence time by 2.4 times, and achieves 3.6 times higher energy efficiency over the baseline settings, respectively.
Stochastic Parameterization of Column Physics using Generative Adversarial Networks
Authors: B. T. Nadiga, X. Sun, C. Nash
Date: 2022-11-30 00:00:00

We demonstrate the use of a probabilistic machine learning technique to develop stochastic parameterizations of atmospheric column-physics. After suitable preprocessing of NASA's Modern-Era Retrospective analysis for Research and Applications, version 2 (MERRA2) data to minimize the effects of high-frequency, high-wavenumber component of MERRA2 estimate of vertical velocity, we use generative adversarial networks to learn the probability distribution of vertical profiles of diabatic sources conditioned on vertical profiles of temperature and humidity. This may be viewed as an improvement over previous similar but deterministic approaches that seek to alleviate both, shortcomings of human-designed physics parameterizations, and the computational demand of the "physics" step in climate models.
Every Node Counts: Improving the Training of Graph Neural Networks on Node Classification
Authors: Moshe Eliasof, Eldad Haber, Eran Treister
Date: 2022-11-29 00:00:00
Tasks: Classification, Node Classification

Graph Neural Networks (GNNs) are prominent in handling sparse and unstructured data efficiently and effectively. Specifically, GNNs were shown to be highly effective for node classification tasks, where labelled information is available for only a fraction of the nodes. Typically, the optimization process, through the objective function, considers only labelled nodes while ignoring the rest. In this paper, we propose novel objective terms for the training of GNNs for node classification, aiming to exploit all the available data and improve accuracy. Our first term seeks to maximize the mutual information between node and label features, considering both labelled and unlabelled nodes in the optimization process. Our second term promotes anisotropic smoothness in the prediction maps. Lastly, we propose a cross-validating gradients approach to enhance the learning from labelled data. Our proposed objectives are general and can be applied to various GNNs and require no architectural modifications. Extensive experiments demonstrate our approach using popular GNNs like GCN, GAT and GCNII, reading a consistent and significant accuracy improvement on 10 real-world node classification datasets.
Transfer Entropy Bottleneck: Learning Sequence to Sequence Information Transfer
Authors: Damjan Kalajdzievski, Ximeng Mao, Pascal Fortier-Poisson, Guillaume Lajoie, Blake Richards
Date: 2022-11-29 00:00:00

When presented with a data stream of two statistically dependent variables, predicting the future of one of the variables (the target stream) can benefit from information about both its history and the history of the other variable (the source stream). For example, fluctuations in temperature at a weather station can be predicted using both temperatures and barometric readings. However, a challenge when modelling such data is that it is easy for a neural network to rely on the greatest joint correlations within the target stream, which may ignore a crucial but small information transfer from the source to the target stream. As well, there are often situations where the target stream may have previously been modelled independently and it would be useful to use that model to inform a new joint model. Here, we develop an information bottleneck approach for conditional learning on two dependent streams of data. Our method, which we call Transfer Entropy Bottleneck (TEB), allows one to learn a model that bottlenecks the directed information transferred from the source variable to the target variable, while quantifying this information transfer within the model. As such, TEB provides a useful new information bottleneck approach for modelling two statistically dependent streams of data in order to make predictions about one of them.
Towards Dynamic Causal Discovery with Rare Events: A Nonparametric Conditional Independence Test
Authors: Chih-Yuan Chiu, Kshitij Kulkarni, Shankar Sastry
Date: 2022-11-29 00:00:00
Tasks: Causal Discovery

Causal phenomena associated with rare events occur across a wide range of engineering problems, such as risk-sensitive safety analysis, accident analysis and prevention, and extreme value theory. However, current methods for causal discovery are often unable to uncover causal links, between random variables in a dynamic setting, that manifest only when the variables first experience low-probability realizations. To address this issue, we introduce a novel statistical independence test on data collected from time-invariant dynamical systems in which rare but consequential events occur. In particular, we exploit the time-invariance of the underlying data to construct a superimposed dataset of the system state before rare events happen at different timesteps. We then design a conditional independence test on the reorganized data. We provide non-asymptotic sample complexity bounds for the consistency of our method, and validate its performance across various simulated and real-world datasets, including incident data collected from the Caltrans Performance Measurement System (PeMS). Code containing the datasets and experiments is publicly available.
Offline Policy Evaluation and Optimization under Confounding
Authors: Chinmaya Kausik, Yangyi Lu, Kevin Tan, Maggie Makar, Yixin Wang, Ambuj Tewari
Date: 2022-11-29 00:00:00
Tasks: Offline RL, Off-policy evaluation, Reinforcement Learning (RL)

Evaluating and optimizing policies in the presence of unobserved confounders is a problem of growing interest in offline reinforcement learning. Using conventional methods for offline RL in the presence of confounding can not only lead to poor decisions and poor policies, but also have disastrous effects in critical applications such as healthcare and education. We map out the landscape of offline policy evaluation for confounded MDPs, distinguishing assumptions on confounding based on whether they are memoryless and on their effect on the data-collection policies. We characterize settings where consistent value estimates are provably not achievable, and provide algorithms with guarantees to instead estimate lower bounds on the value. When consistent estimates are achievable, we provide algorithms for value estimation with sample complexity guarantees. We also present new algorithms for offline policy improvement and prove local convergence guarantees. Finally, we experimentally evaluate our algorithms on both a gridworld environment and a simulated healthcare setting of managing sepsis patients. In gridworld, our model-based method provides tighter lower bounds than existing methods, while in the sepsis simulator, our methods significantly outperform confounder-oblivious benchmarks.
Relative Sparsity for Medical Decision Problems
Authors: Samuel J. Weisenthal, Sally W. Thurston, Ashkan Ertefaie
Date: 2022-11-29 00:00:00

Existing statistical methods can estimate a policy, or a mapping from covariates to decisions, which can then instruct decision makers (e.g., whether to administer hypotension treatment based on covariates blood pressure and heart rate). There is great interest in using such data-driven policies in healthcare. However, it is often important to explain to the healthcare provider, and to the patient, how a new policy differs from the current standard of care. This end is facilitated if one can pinpoint the aspects of the policy (i.e., the parameters for blood pressure and heart rate) that change when moving from the standard of care to the new, suggested policy. To this end, we adapt ideas from Trust Region Policy Optimization (TRPO). In our work, however, unlike in TRPO, the difference between the suggested policy and standard of care is required to be sparse, aiding with interpretability. This yields ``relative sparsity," where, as a function of a tuning parameter, $\lambda$, we can approximately control the number of parameters in our suggested policy that differ from their counterparts in the standard of care (e.g., heart rate only). We propose a criterion for selecting $\lambda$, perform simulations, and illustrate our method with a real, observational healthcare dataset, deriving a policy that is easy to explain in the context of the current standard of care. Our work promotes the adoption of data-driven decision aids, which have great potential to improve health outcomes.
Simple and Scalable Algorithms for Cluster-Aware Precision Medicine
Authors: Amanda M. Buch, Conor Liston, Logan Grosenick
Date: 2022-11-29 00:00:00
Tasks: Clustering, Distributed Optimization, Prognosis

AI-enabled precision medicine promises a transformational improvement in healthcare outcomes by enabling data-driven personalized diagnosis, prognosis, and treatment. However, the well-known "curse of dimensionality" and the clustered structure of biomedical data together interact to present a joint challenge in the high dimensional, limited observation precision medicine regime. To overcome both issues simultaneously we propose a simple and scalable approach to joint clustering and embedding that combines standard embedding methods with a convex clustering penalty in a modular way. This novel, cluster-aware embedding approach overcomes the complexity and limitations of current joint embedding and clustering methods, which we show with straightforward implementations of hierarchically clustered principal component analysis (PCA), locally linear embedding (LLE), and canonical correlation analysis (CCA). Through both numerical experiments and real-world examples, we demonstrate that our approach outperforms traditional and contemporary clustering methods on highly underdetermined problems (e.g., with just tens of observations) as well as on large sample datasets. Importantly, our approach does not require the user to choose the desired number of clusters, but instead yields interpretable dendrograms of hierarchically clustered embeddings. Thus our approach improves significantly on existing methods for identifying patient subgroups in multiomics and neuroimaging data, enabling scalable and interpretable biomarkers for precision medicine.
Numerical evidence against advantage with quantum fidelity kernels on classical data
Authors: Lucas Slattery, Ruslan Shaydulin, Shouvanik Chakrabarti, Marco Pistoia, Sami Khairy, Stefan M. Wild
Date: 2022-11-29 00:00:00
Tasks: Inductive Bias, Quantum Machine Learning

Quantum machine learning techniques are commonly considered one of the most promising candidates for demonstrating practical quantum advantage. In particular, quantum kernel methods have been demonstrated to be able to learn certain classically intractable functions efficiently if the kernel is well-aligned with the target function. In the more general case, quantum kernels are known to suffer from exponential "flattening" of the spectrum as the number of qubits grows, preventing generalization and necessitating the control of the inductive bias by hyperparameters. We show that the general-purpose hyperparameter tuning techniques proposed to improve the generalization of quantum kernels lead to the kernel becoming well-approximated by a classical kernel, removing the possibility of quantum advantage. We provide extensive numerical evidence for this phenomenon utilizing multiple previously studied quantum feature maps and both synthetic and real data. Our results show that unless novel techniques are developed to control the inductive bias of quantum kernels, they are unlikely to provide a quantum advantage on classical data.
Infinite-width limit of deep linear neural networks
Authors: Lénaïc Chizat, Maria Colombo, Xavier Fernández-Real, Alessio Figalli
Date: 2022-11-29 00:00:00

This paper studies the infinite-width limit of deep linear neural networks initialized with random parameters. We obtain that, when the number of neurons diverges, the training dynamics converge (in a precise sense) to the dynamics obtained from a gradient descent on an infinitely wide deterministic linear neural network. Moreover, even if the weights remain random, we get their precise law along the training dynamics, and prove a quantitative convergence result of the linear predictor in terms of the number of neurons. We finally study the continuous-time limit obtained for infinitely wide linear neural networks and show that the linear predictors of the neural network converge at an exponential rate to the minimal $\ell_2$-norm minimizer of the risk.
Time-shift selection for reservoir computing using a rank-revealing QR algorithm
Authors: Joseph D. Hart, Francesco Sorrentino, Thomas L. Carroll
Date: 2022-11-29 00:00:00

Reservoir computing, a recurrent neural network paradigm in which only the output layer is trained, has demonstrated remarkable performance on tasks such as prediction and control of nonlinear systems. Recently, it was demonstrated that adding time-shifts to the signals generated by a reservoir can provide large improvements in performance accuracy. In this work, we present a technique to choose the time-shifts by maximizing the rank of the reservoir matrix using a rank-revealing QR algorithm. This technique, which is not task dependent, does not require a model of the system, and therefore is directly applicable to analog hardware reservoir computers. We demonstrate our time-shift selection technique on two types of reservoir computer: one based on an opto-electronic oscillator and the traditional recurrent network with a $tanh$ activation function. We find that our technique provides improved accuracy over random time-shift selection in essentially all cases.
Airfoil Shape Optimization using Deep Q-Network
Authors: Siddharth Rout, Chao-An Lin
Date: 2022-11-29 00:00:00

The feasibility of using reinforcement learning for airfoil shape optimization is explored. Deep Q-Network (DQN) is used over Markov's decision process to find the optimal shape by learning the best changes to the initial shape for achieving the required goal. The airfoil profile is generated using Bezier control points to reduce the number of control variables. The changes in the position of control points are restricted to the direction normal to the chordline so as to reduce the complexity of optimization. The process is designed as a search for an episode of change done to each control point of a profile. The DQN essentially learns the episode of best changes by updating the temporal difference of the Bellman Optimality Equation. The drag and lift coefficients are calculated from the distribution of pressure coefficient along the profile computed using XFoil potential flow solver. These coefficients are used to give a reward to every change during the learning process where the ultimate aim stands to maximize the cumulate reward of an episode.
PAC Verification of Statistical Algorithms
Authors: Saachi Mutreja, Jonathan Shafer
Date: 2022-11-28 00:00:00
Tasks: PAC learning

Goldwasser et al. (2021) recently proposed the setting of PAC verification, where a hypothesis (machine learning model) that purportedly satisfies the agnostic PAC learning objective is verified using an interactive proof. In this paper we develop this notion further in a number of ways. First, we prove a lower bound of $\Omega\left(\sqrt{d}/\varepsilon^2\right)$ i.i.d.\ samples for PAC verification of hypothesis classes of VC dimension $d$. Second, we present a protocol for PAC verification of unions of intervals over $\mathbb{R}$ that improves upon their proposed protocol for that task, and matches our lower bound's dependence on $d$. Third, we introduce a natural generalization of their definition to verification of general statistical algorithms, which is applicable to a wider variety of settings beyond agnostic PAC learning. Showcasing our proposed definition, our final result is a protocol for the verification of statistical query algorithms that satisfy a combinatorial constraint on their queries.
Reinforced Genetic Algorithm for Structure-based Drug Design
Authors: Tianfan Fu, Wenhao Gao, Connor W. Coley, Jimeng Sun
Date: 2022-11-28 00:00:00
Tasks: Combinatorial Optimization, Drug Design, Drug Discovery, Transfer Learning

Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary approach to computer-aided drug discovery. Recently, applying deep generative models for three-dimensional (3D) molecular design conditioned on protein pockets to solve SBDD has attracted much attention, but their formulation as probabilistic modeling often leads to unsatisfactory optimization performance. On the other hand, traditional combinatorial optimization methods such as genetic algorithms (GA) have demonstrated state-of-the-art performance in various molecular optimization tasks. However, they do not utilize protein target structure to inform design steps but rely on a random-walk-like exploration, which leads to unstable performance and no knowledge transfer between different tasks despite the similar binding physics. To achieve a more stable and efficient SBDD, we propose Reinforced Genetic Algorithm (RGA) that uses neural models to prioritize the profitable design steps and suppress random-walk behavior. The neural models take the 3D structure of the targets and ligands as inputs and are pre-trained using native complex structures to utilize the knowledge of the shared binding physics from different targets and then fine-tuned during optimization. We conduct thorough empirical studies on optimizing binding affinity to various disease targets and show that RGA outperforms the baselines in terms of docking scores and is more robust to random initializations. The ablation study also indicates that the training on different targets helps improve performance by leveraging the shared underlying physics of the binding processes. The code is available at https://github.com/futianfan/reinforced-genetic-algorithm.
EURO: ESPnet Unsupervised ASR Open-source Toolkit
Authors: Dongji Gao, Jiatong Shi, Shun-Po Chuang, Leibny Paola Garcia, Hung-Yi Lee, Shinji Watanabe, Sanjeev Khudanpur
Date: 2022-11-30 00:00:00
Tasks: Automatic Speech Recognition, Automatic Speech Recognition (ASR), speech-recognition, Speech Recognition

This paper describes the ESPnet Unsupervised ASR Open-source Toolkit (EURO), an end-to-end open-source toolkit for unsupervised automatic speech recognition (UASR). EURO adopts the state-of-the-art UASR learning method introduced by the Wav2vec-U, originally implemented at FAIRSEQ, which leverages self-supervised speech representations and adversarial training. In addition to wav2vec2, EURO extends the functionality and promotes reproducibility for UASR tasks by integrating S3PRL and k2, resulting in flexible frontends from 27 self-supervised models and various graph-based decoding strategies. EURO is implemented in ESPnet and follows its unified pipeline to provide UASR recipes with a complete setup. This improves the pipeline's efficiency and allows EURO to be easily applied to existing datasets in ESPnet. Extensive experiments on three mainstream self-supervised models demonstrate the toolkit's effectiveness and achieve state-of-the-art UASR performance on TIMIT and LibriSpeech datasets. EURO will be publicly available at https://github.com/espnet/espnet, aiming to promote this exciting and emerging research area based on UASR through open-source activity.