pwc-archive/papers-with-abstracts huggingface dataset:
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry
Authors: Hatem Helal, Jesun Firoz, Jenna Bilbrey, Mario Michael Krell, Tom Murray, Ang Li, Sotiris Xantheas, Sutanay Choudhury
Date: 2022-11-25 00:00:00
Tasks: Graph Neural Network, Molecular Property Prediction, Property Prediction, scientific discovery

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of machine-learning models that make the same predictions more efficiently. Training graph neural networks over large molecular databases introduces unique computational challenges such as the need to process millions of small graphs with variable size and support communication patterns that are distinct from learning over large graphs such as social networks. This paper demonstrates a novel hardware-software co-design approach to scale up the training of graph neural networks for molecular property prediction. We introduce an algorithm to coalesce the batches of molecular graphs into fixed size packs to eliminate redundant computation and memory associated with alternative padding techniques and improve throughput via minimizing communication. We demonstrate the effectiveness of our co-design approach by providing an implementation of a well-established molecular property prediction model on the Graphcore Intelligence Processing Units (IPU). We evaluate the training performance on multiple molecular graph databases with varying degrees of graph counts, sizes and sparsity. We demonstrate that such a co-design approach can reduce the training time of such molecular property prediction models from days to less than two hours, opening new possibilities for AI-driven scientific discovery.
End-to-End Stochastic Optimization with Energy-Based Model
Authors: Lingkai Kong, Jiaming Cui, Yuchen Zhuang, Rui Feng, B. Aditya Prakash, Chao Zhang
Date: 2022-11-25 00:00:00
Tasks: Scheduling, Stochastic Optimization

Decision-focused learning (DFL) was recently proposed for stochastic optimization problems that involve unknown parameters. By integrating predictive modeling with an implicitly differentiable optimization layer, DFL has shown superior performance to the standard two-stage predict-then-optimize pipeline. However, most existing DFL methods are only applicable to convex problems or a subset of nonconvex problems that can be easily relaxed to convex ones. Further, they can be inefficient in training due to the requirement of solving and differentiating through the optimization problem in every training iteration. We propose SO-EBM, a general and efficient DFL method for stochastic optimization using energy-based models. Instead of relying on KKT conditions to induce an implicit optimization layer, SO-EBM explicitly parameterizes the original optimization problem using a differentiable optimization layer based on energy functions. To better approximate the optimization landscape, we propose a coupled training objective that uses a maximum likelihood loss to capture the optimum location and a distribution-based regularizer to capture the overall energy landscape. Finally, we propose an efficient training procedure for SO-EBM with a self-normalized importance sampler based on a Gaussian mixture proposal. We evaluate SO-EBM in three applications: power scheduling, COVID-19 resource allocation, and non-convex adversarial security game, demonstrating the effectiveness and efficiency of SO-EBM.
Learning-enhanced Nonlinear Model Predictive Control using Knowledge-based Neural Ordinary Differential Equations and Deep Ensembles
Authors: Kong Yao Chee, M. Ani Hsieh, Nikolai Matni
Date: 2022-11-24 00:00:00
Tasks: Model Predictive Control

Nonlinear model predictive control (MPC) is a flexible and increasingly popular framework used to synthesize feedback control strategies that can satisfy both state and control input constraints. In this framework, an optimization problem, subjected to a set of dynamics constraints characterized by a nonlinear dynamics model, is solved at each time step. Despite its versatility, the performance of nonlinear MPC often depends on the accuracy of the dynamics model. In this work, we leverage deep learning tools, namely knowledge-based neural ordinary differential equations (KNODE) and deep ensembles, to improve the prediction accuracy of this model. In particular, we learn an ensemble of KNODE models, which we refer to as the KNODE ensemble, to obtain an accurate prediction of the true system dynamics. This learned model is then integrated into a novel learning-enhanced nonlinear MPC framework. We provide sufficient conditions that guarantees asymptotic stability of the closed-loop system and show that these conditions can be implemented in practice. We show that the KNODE ensemble provides more accurate predictions and illustrate the efficacy and closed-loop performance of the proposed nonlinear MPC framework using two case studies.
Sequential Gradient Coding For Straggler Mitigation
Authors: M. Nikhil Krishnan, MohammadReza Ebrahimi, Ashish Khisti
Date: 2022-11-24 00:00:00
Tasks: Distributed Computing

In distributed computing, slower nodes (stragglers) usually become a bottleneck. Gradient Coding (GC), introduced by Tandon et al., is an efficient technique that uses principles of error-correcting codes to distribute gradient computation in the presence of stragglers. In this paper, we consider the distributed computation of a sequence of gradients $\{g(1),g(2),\ldots,g(J)\}$, where processing of each gradient $g(t)$ starts in round-$t$ and finishes by round-$(t+T)$. Here $T\geq 0$ denotes a delay parameter. For the GC scheme, coding is only across computing nodes and this results in a solution where $T=0$. On the other hand, having $T>0$ allows for designing schemes which exploit the temporal dimension as well. In this work, we propose two schemes that demonstrate improved performance compared to GC. Our first scheme combines GC with selective repetition of previously unfinished tasks and achieves improved straggler mitigation. In our second scheme, which constitutes our main contribution, we apply GC to a subset of the tasks and repetition for the remainder of the tasks. We then multiplex these two classes of tasks across workers and rounds in an adaptive manner, based on past straggler patterns. Using theoretical analysis, we demonstrate that our second scheme achieves significant reduction in the computational load. In our experiments, we study a practical setting of concurrently training multiple neural networks over an AWS Lambda cluster involving 256 worker nodes, where our framework naturally applies. We demonstrate that the latter scheme can yield a 16\% improvement in runtime over the baseline GC scheme, in the presence of naturally occurring, non-simulated stragglers.
Estimation of a Causal Directed Acyclic Graph Process using Non-Gaussianity
Authors: Aref Einizade, Sepideh Hajipour Sardouie
Date: 2022-11-24 00:00:00

Numerous approaches have been proposed to discover causal dependencies in machine learning and data mining; among them, the state-of-the-art VAR-LiNGAM (short for Vector Auto-Regressive Linear Non-Gaussian Acyclic Model) is a desirable approach to reveal both the instantaneous and time-lagged relationships. However, all the obtained VAR matrices need to be analyzed to infer the final causal graph, leading to a rise in the number of parameters. To address this issue, we propose the CGP-LiNGAM (short for Causal Graph Process-LiNGAM), which has significantly fewer model parameters and deals with only one causal graph for interpreting the causal relations by exploiting Graph Signal Processing (GSP).
Tensor Decomposition of Large-scale Clinical EEGs Reveals Interpretable Patterns of Brain Physiology
Authors: Teja Gupta, Neeraj Wagh, Samarth Rawal, Brent Berry, Gregory Worrell, Yogatheesan Varatharajah
Date: 2022-11-24 00:00:00
Tasks: EEG, Electroencephalogram (EEG), Representation Learning, Tensor Decomposition

Identifying abnormal patterns in electroencephalography (EEG) remains the cornerstone of diagnosing several neurological diseases. The current clinical EEG review process relies heavily on expert visual review, which is unscalable and error-prone. In an effort to augment the expert review process, there is a significant interest in mining population-level EEG patterns using unsupervised approaches. Current approaches rely either on two-dimensional decompositions (e.g., principal and independent component analyses) or deep representation learning (e.g., auto-encoders, self-supervision). However, most approaches do not leverage the natural multi-dimensional structure of EEGs and lack interpretability. In this study, we propose a tensor decomposition approach using the canonical polyadic decomposition to discover a parsimonious set of population-level EEG patterns, retaining the natural multi-dimensional structure of EEGs (time x space x frequency). We then validate their clinical value using a cohort of patients including varying stages of cognitive impairment. Our results show that the discovered patterns reflect physiologically meaningful features and accurately classify the stages of cognitive impairment (healthy vs mild cognitive impairment vs Alzheimer's dementia) with substantially fewer features compared to classical and deep learning-based baselines. We conclude that the decomposition of population-level EEG tensors recovers expert-interpretable EEG patterns that can aid in the study of smaller specialized clinical cohorts.
Probabilistic Time Series Forecasting for Adaptive Monitoring in Edge Computing Environments
Authors: Dominik Scheinert, Babak Sistani Zadeh Aghdam, Soeren Becker, Odej Kao, Lauritz Thamsen
Date: 2022-11-24 00:00:00
Tasks: Autonomous Driving, Edge-computing, Probabilistic Time Series Forecasting, Time Series, Time Series Analysis, Time Series Forecasting

With increasingly more computation being shifted to the edge of the network, monitoring of critical infrastructures, such as intermediate processing nodes in autonomous driving, is further complicated due to the typically resource-constrained environments. In order to reduce the resource overhead on the network link imposed by monitoring, various methods have been discussed that either follow a filtering approach for data-emitting devices or conduct dynamic sampling based on employed prediction models. Still, existing methods are mainly requiring adaptive monitoring on edge devices, which demands device reconfigurations, utilizes additional resources, and limits the sophistication of employed models. In this paper, we propose a sampling-based and cloud-located approach that internally utilizes probabilistic forecasts and hence provides means of quantifying model uncertainties, which can be used for contextualized adaptations of sampling frequencies and consequently relieves constrained network resources. We evaluate our prototype implementation for the monitoring pipeline on a publicly available streaming dataset and demonstrate its positive impact on resource efficiency in a method comparison.
Multitask Learning for Low Resource Spoken Language Understanding
Authors: Quentin Meeus, Marie-Francine Moens, Hugo Van hamme
Date: 2022-11-24 00:00:00
Tasks: Automatic Speech Recognition, Automatic Speech Recognition (ASR), Classification, intent-classification, Intent Classification, Sentiment Analysis, Sentiment Classification, speech-recognition, Speech Recognition, Spoken Language Understanding

We explore the benefits that multitask learning offer to speech processing as we train models on dual objectives with automatic speech recognition and intent classification or sentiment classification. Our models, although being of modest size, show improvements over models trained end-to-end on intent classification. We compare different settings to find the optimal disposition of each task module compared to one another. Finally, we study the performance of the models in low-resource scenario by training the models with as few as one example per class. We show that multitask learning in these scenarios compete with a baseline model trained on text features and performs considerably better than a pipeline model. On sentiment classification, we match the performance of an end-to-end model with ten times as many parameters. We consider 4 tasks and 4 datasets in Dutch and English.
Certified data-driven physics-informed greedy auto-encoder simulator
Authors: Xiaolong He, Youngsoo Choi, William D. Fries, Jonathan L. Belof, Jiun-Shyan Chen
Date: 2022-11-24 00:00:00

A parametric adaptive greedy Latent Space Dynamics Identification (gLaSDI) framework is developed for accurate, efficient, and certified data-driven physics-informed greedy auto-encoder simulators of high-dimensional nonlinear dynamical systems. In the proposed framework, an auto-encoder and dynamics identification models are trained interactively to discover intrinsic and simple latent-space dynamics. To effectively explore the parameter space for optimal model performance, an adaptive greedy sampling algorithm integrated with a physics-informed error indicator is introduced to search for optimal training samples on the fly, outperforming the conventional predefined uniform sampling. Further, an efficient k-nearest neighbor convex interpolation scheme is employed to exploit local latent-space dynamics for improved predictability. Numerical results demonstrate that the proposed method achieves 121 to 2,658x speed-up with 1 to 5% relative errors for radial advection and 2D Burgers dynamical problems.
To be or not to be stable, that is the question: understanding neural networks for inverse problems
Authors: Davide Evangelista, James Nagy, Elena Morotti, Elena Loli Piccolomini
Date: 2022-11-24 00:00:00
Tasks: Deblurring, Image Deblurring

The solution of linear inverse problems arising, for example, in signal and image processing is a challenging problem since the ill-conditioning amplifies, in the solution, the noise present in the data. Recently introduced algorithms based on deep learning overwhelm the more traditional model-based approaches in performance, but they typically suffer from instability with respect to data perturbation. In this paper, we theoretically analyze the trade-off between stability and accuracy of neural networks, when used to solve linear imaging inverse problems for not under-determined cases. Moreover, we propose different supervised and unsupervised solutions to increase the network stability and maintain a good accuracy, by means of regularization properties inherited from a model-based iterative scheme during the network training and pre-processing stabilizing operator in the neural networks. Extensive numerical experiments on image deblurring confirm the theoretical results and the effectiveness of the proposed deep learning-based approaches to handle noise on the data.
Meta-Learning for Automated Selection of Anomaly Detectors for Semi-Supervised Datasets
Authors: David Schubert, Pritha Gupta, Marcel Wever
Date: 2022-11-24 00:00:00
Tasks: Anomaly Detection, Meta-Learning

In anomaly detection, a prominent task is to induce a model to identify anomalies learned solely based on normal data. Generally, one is interested in finding an anomaly detector that correctly identifies anomalies, i.e., data points that do not belong to the normal class, without raising too many false alarms. Which anomaly detector is best suited depends on the dataset at hand and thus needs to be tailored. The quality of an anomaly detector may be assessed via confusion-based metrics such as the Matthews correlation coefficient (MCC). However, since during training only normal data is available in a semi-supervised setting, such metrics are not accessible. To facilitate automated machine learning for anomaly detectors, we propose to employ meta-learning to predict MCC scores based on metrics that can be computed with normal data only. First promising results can be obtained considering the hypervolume and the false positive rate as meta-features.
A Self-Attention Ansatz for Ab-initio Quantum Chemistry
Authors: Ingrid von Glehn, James S. Spencer, David Pfau
Date: 2022-11-24 00:00:00

We present a novel neural network architecture using self-attention, the Wavefunction Transformer (Psiformer), which can be used as an approximation (or Ansatz) for solving the many-electron Schr\"odinger equation, the fundamental equation for quantum chemistry and material science. This equation can be solved from first principles, requiring no external training data. In recent years, deep neural networks like the FermiNet and PauliNet have been used to significantly improve the accuracy of these first-principle calculations, but they lack an attention-like mechanism for gating interactions between electrons. Here we show that the Psiformer can be used as a drop-in replacement for these other neural networks, often dramatically improving the accuracy of the calculations. On larger molecules especially, the ground state energy can be improved by dozens of kcal/mol, a qualitative leap over previous methods. This demonstrates that self-attention networks can learn complex quantum mechanical correlations between electrons, and are a promising route to reaching unprecedented accuracy in chemical calculations on larger systems.
Zeroth-Order Alternating Gradient Descent Ascent Algorithms for a Class of Nonconvex-Nonconcave Minimax Problems
Authors: Zi Xu, Zi-Qi Wang, Jun-Lin Wang, Yu-Hong Dai
Date: 2022-11-24 00:00:00

In this paper, we consider a class of nonconvex-nonconcave minimax problems, i.e., NC-PL minimax problems, whose objective functions satisfy the Polyak-\L ojasiewicz (PL) condition with respect to the inner variable. We propose a zeroth-order alternating gradient descent ascent (ZO-AGDA) algorithm and a zeroth-order variance reduced alternating gradient descent ascent (ZO-VRAGDA) algorithm for solving NC-PL minimax problem under the deterministic and the stochastic setting, respectively. The total number of function value queries to obtain an $\epsilon$-stationary point of ZO-AGDA and ZO-VRAGDA algorithm for solving NC-PL minimax problem is upper bounded by $\mathcal{O}(\varepsilon^{-2})$ and $\mathcal{O}(\varepsilon^{-3})$, respectively. To the best of our knowledge, they are the first two zeroth-order algorithms with the iteration complexity gurantee for solving NC-PL minimax problems.
Federated Learning Hyper-Parameter Tuning from a System Perspective
Authors: Huanle Zhang, Lei Fu, Mi Zhang, Pengfei Hu, Xiuzhen Cheng, Prasant Mohapatra, Xin Liu
Date: 2022-11-24 00:00:00
Tasks: Federated Learning

Federated learning (FL) is a distributed model training paradigm that preserves clients' data privacy. It has gained tremendous attention from both academia and industry. FL hyper-parameters (e.g., the number of selected clients and the number of training passes) significantly affect the training overhead in terms of computation time, transmission time, computation load, and transmission load. However, the current practice of manually selecting FL hyper-parameters imposes a heavy burden on FL practitioners because applications have different training preferences. In this paper, we propose FedTune, an automatic FL hyper-parameter tuning algorithm tailored to applications' diverse system requirements in FL training. FedTune iteratively adjusts FL hyper-parameters during FL training and can be easily integrated into existing FL systems. Through extensive evaluations of FedTune for diverse applications and FL aggregation algorithms, we show that FedTune is lightweight and effective, achieving 8.48%-26.75% system overhead reduction compared to using fixed FL hyper-parameters. This paper assists FL practitioners in designing high-performance FL training solutions. The source code of FedTune is available at https://github.com/DataSysTech/FedTune.
Learning with Partial Labels from Semi-supervised Perspective
Authors: Ximing Li, Yuanzhi Jiang, Changchun Li, Yiyuan Wang, Jihong Ouyang
Date: 2022-11-24 00:00:00
Tasks: Contrastive Learning, Partial Label Learning, valid

Partial Label (PL) learning refers to the task of learning from the partially labeled data, where each training instance is ambiguously equipped with a set of candidate labels but only one is valid. Advances in the recent deep PL learning literature have shown that the deep learning paradigms, e.g., self-training, contrastive learning, or class activate values, can achieve promising performance. Inspired by the impressive success of deep Semi-Supervised (SS) learning, we transform the PL learning problem into the SS learning problem, and propose a novel PL learning method, namely Partial Label learning with Semi-supervised Perspective (PLSP). Specifically, we first form the pseudo-labeled dataset by selecting a small number of reliable pseudo-labeled instances with high-confidence prediction scores and treating the remaining instances as pseudo-unlabeled ones. Then we design a SS learning objective, consisting of a supervised loss for pseudo-labeled instances and a semantic consistency regularization for pseudo-unlabeled instances. We further introduce a complementary regularization for those non-candidate labels to constrain the model predictions on them to be as small as possible. Empirical results demonstrate that PLSP significantly outperforms the existing PL baseline methods, especially on high ambiguity levels. Code available: https://github.com/changchunli/PLSP.
End-to-end Wind Turbine Wake Modelling with Deep Graph Representation Learning
Authors: Siyi Li, Mingrui Zhang, Matthew D. Piggott
Date: 2022-11-24 00:00:00
Tasks: Graph Neural Network, Graph Representation Learning, Representation Learning

Wind turbine wake modelling is of crucial importance to accurate resource assessment, to layout optimisation, and to the operational control of wind farms. This work proposes a surrogate model for the representation of wind turbine wakes based on a state-of-the-art graph representation learning method termed a graph neural network. The proposed end-to-end deep learning model operates directly on unstructured meshes and has been validated against high-fidelity data, demonstrating its ability to rapidly make accurate 3D flow field predictions for various inlet conditions and turbine yaw angles. The specific graph neural network model employed here is shown to generalise well to unseen data and is less sensitive to over-smoothing compared to common graph neural networks. A case study based upon a real world wind farm further demonstrates the capability of the proposed approach to predict farm scale power generation. Moreover, the proposed graph neural network framework is flexible and highly generic and as formulated here can be applied to any steady state computational fluid dynamics simulations on unstructured meshes.
Prototypical Fine-tuning: Towards Robust Performance Under Varying Data Sizes
Authors: Yiqiao Jin, Xiting Wang, Yaru Hao, Yizhou Sun, Xing Xie
Date: 2022-11-24 00:00:00

In this paper, we move towards combining large parametric models with non-parametric prototypical networks. We propose prototypical fine-tuning, a novel prototypical framework for fine-tuning pretrained language models (LM), which automatically learns a bias to improve predictive performance for varying data sizes, especially low-resource settings. Our prototypical fine-tuning approach can automatically adjust the model capacity according to the number of data points and the model's inherent attributes. Moreover, we propose four principles for effective prototype fine-tuning towards the optimal solution. Experimental results across various datasets show that our work achieves significant performance improvements under various low-resource settings, as well as comparable and usually better performances in high-resource scenarios.