pwc-archive/papers-with-abstracts huggingface dataset:
Quadapter: Adapter for GPT-2 Quantization
Authors: Minseop Park, Jaeseong You, Markus Nagel, Simyung Chang
Date: 2022-11-30 00:00:00
Tasks: Quantization

Transformer language models such as GPT-2 are difficult to quantize because of outliers in activations leading to a large quantization error. To adapt to the error, one must use quantization-aware training, which entails a fine-tuning process based on the dataset and the training pipeline identical to those for the original model. Pretrained language models, however, often do not grant access to their datasets and training pipelines, forcing us to rely on arbitrary ones for fine-tuning. In that case, it is observed that quantization-aware training overfits the model to the fine-tuning data. For quantization without overfitting, we introduce a quantization adapter (Quadapter), a small set of parameters that are learned to make activations quantization-friendly by scaling them channel-wise. It keeps the model parameters unchanged. By applying our method to the challenging task of quantizing GPT-2, we demonstrate that it effectively prevents the overfitting and improves the quantization performance.
Learning non-stationary and discontinuous functions using clustering, classification and Gaussian process modelling
Authors: M. Moustapha, B. Sudret
Date: 2022-11-30 00:00:00
Tasks: Clustering

Surrogate models have shown to be an extremely efficient aid in solving engineering problems that require repeated evaluations of an expensive computational model. They are built by sparsely evaluating the costly original model and have provided a way to solve otherwise intractable problems. A crucial aspect in surrogate modelling is the assumption of smoothness and regularity of the model to approximate. This assumption is however not always met in reality. For instance in civil or mechanical engineering, some models may present discontinuities or non-smoothness, e.g., in case of instability patterns such as buckling or snap-through. Building a single surrogate model capable of accounting for these fundamentally different behaviors or discontinuities is not an easy task. In this paper, we propose a three-stage approach for the approximation of non-smooth functions which combines clustering, classification and regression. The idea is to split the space following the localized behaviors or regimes of the system and build local surrogates that are eventually assembled. A sequence of well-known machine learning techniques are used: Dirichlet process mixtures models (DPMM), support vector machines and Gaussian process modelling. The approach is tested and validated on two analytical functions and a finite element model of a tensile membrane structure.
T2G-Former: Organizing Tabular Features into Relation Graphs Promotes Heterogeneous Feature Interaction
Authors: Jiahuan Yan, Jintai Chen, Yixuan Wu, Danny Z. Chen, Jian Wu
Date: 2022-11-30 00:00:00
Tasks: Relation

Recent development of deep neural networks (DNNs) for tabular learning has largely benefited from the capability of DNNs for automatic feature interaction. However, the heterogeneity nature of tabular features makes such features relatively independent, and developing effective methods to promote tabular feature interaction still remains an open problem. In this paper, we propose a novel Graph Estimator, which automatically estimates the relations among tabular features and builds graphs by assigning edges between related features. Such relation graphs organize independent tabular features into a kind of graph data such that interaction of nodes (tabular features) can be conducted in an orderly fashion. Based on our proposed Graph Estimator, we present a bespoke Transformer network tailored for tabular learning, called T2G-Former, which processes tabular data by performing tabular feature interaction guided by the relation graphs. A specific Cross-level Readout collects salient features predicted by the layers in T2G-Former across different levels, and attains global semantics for final prediction. Comprehensive experiments show that our T2G-Former achieves superior performance among DNNs and is competitive with non-deep Gradient Boosted Decision Tree models.
A Unifying Theory of Distance from Calibration
Authors: Jarosław Błasiok, Parikshit Gopalan, Lunjia Hu, Preetum Nakkiran
Date: 2022-11-30 00:00:00

We study the fundamental question of how to define and measure the distance from calibration for probabilistic predictors. While the notion of perfect calibration is well-understood, there is no consensus on how to quantify the distance from perfect calibration. Numerous calibration measures have been proposed in the literature, but it is unclear how they compare to each other, and many popular measures such as Expected Calibration Error (ECE) fail to satisfy basic properties like continuity. We present a rigorous framework for analyzing calibration measures, inspired by the literature on property testing. We propose a ground-truth notion of distance from calibration: the $\ell_1$ distance to the nearest perfectly calibrated predictor. We define a consistent calibration measure as one that is polynomially related to this distance. Applying our framework, we identify three calibration measures that are consistent and can be estimated efficiently: smooth calibration, interval calibration, and Laplace kernel calibration. The former two give quadratic approximations to the ground truth distance, which we show is information-theoretically optimal in a natural model for measuring calibration which we term the prediction-only access model. Our work thus establishes fundamental lower and upper bounds on measuring the distance to calibration, and also provides theoretical justification for preferring certain metrics (like Laplace kernel calibration) in practice.
Context-Aware Ensemble Learning for Time Series
Authors: Arda Fazla, Mustafa Enes Aydin, Orhun Tamyigit, Suleyman Serdar Kozat
Date: 2022-11-30 00:00:00
Tasks: Ensemble Learning, Time Series, Time Series Analysis

We investigate ensemble methods for prediction in an online setting. Unlike all the literature in ensembling, for the first time, we introduce a new approach using a meta learner that effectively combines the base model predictions via using a superset of the features that is the union of the base models' feature vectors instead of the predictions themselves. Here, our model does not use the predictions of the base models as inputs to a machine learning algorithm, but choose the best possible combination at each time step based on the state of the problem. We explore three different constraint spaces for the ensembling of the base learners that linearly combines the base predictions, which are convex combinations where the components of the ensembling vector are all nonnegative and sum up to 1; affine combinations where the weight vector components are required to sum up to 1; and the unconstrained combinations where the components are free to take any real value. The constraints are both theoretically analyzed under known statistics and integrated into the learning procedure of the meta learner as a part of the optimization in an automated manner. To show the practical efficiency of the proposed method, we employ a gradient-boosted decision tree and a multi-layer perceptron separately as the meta learners. Our framework is generic so that one can use other machine learning architectures as the ensembler as long as they allow for a custom differentiable loss for minimization. We demonstrate the learning behavior of our algorithm on synthetic data and the significant performance improvements over the conventional methods over various real life datasets, extensively used in the well-known data competitions. Furthermore, we openly share the source code of the proposed method to facilitate further research and comparison.
Efficient Adversarial Input Generation via Neural Net Patching
Authors: Tooba Khan, Kumar Madhukar, Subodh Vishnu Sharma
Date: 2022-11-30 00:00:00
Tasks: Autonomous Vehicles

The generation of adversarial inputs has become a crucial issue in establishing the robustness and trustworthiness of deep neural nets, especially when they are used in safety-critical application domains such as autonomous vehicles and precision medicine. However, the problem poses multiple practical challenges, including scalability issues owing to large-sized networks, and the generation of adversarial inputs that lack important qualities such as naturalness and output-impartiality. This problem shares its end goal with the task of patching neural nets where small changes in some of the network's weights need to be discovered so that upon applying these changes, the modified net produces the desirable output for a given set of inputs. We exploit this connection by proposing to obtain an adversarial input from a patch, with the underlying observation that the effect of changing the weights can also be brought about by changing the inputs instead. Thus, this paper presents a novel way to generate input perturbations that are adversarial for a given network by using an efficient network patching technique. We note that the proposed method is significantly more effective than the prior state-of-the-art techniques.
Robust and Fast Measure of Information via Low-rank Representation
Authors: Yuxin Dong, Tieliang Gong, Shujian Yu, Hong Chen, Chen Li
Date: 2022-11-30 00:00:00
Tasks: Computational Efficiency

The matrix-based R\'enyi's entropy allows us to directly quantify information measures from given data, without explicit estimation of the underlying probability distribution. This intriguing property makes it widely applied in statistical inference and machine learning tasks. However, this information theoretical quantity is not robust against noise in the data, and is computationally prohibitive in large-scale applications. To address these issues, we propose a novel measure of information, termed low-rank matrix-based R\'enyi's entropy, based on low-rank representations of infinitely divisible kernel matrices. The proposed entropy functional inherits the specialty of of the original definition to directly quantify information from data, but enjoys additional advantages including robustness and effective calculation. Specifically, our low-rank variant is more sensitive to informative perturbations induced by changes in underlying distributions, while being insensitive to uninformative ones caused by noises. Moreover, low-rank R\'enyi's entropy can be efficiently approximated by random projection and Lanczos iteration techniques, reducing the overall complexity from $\mathcal{O}(n^3)$ to $\mathcal{O}(n^2 s)$ or even $\mathcal{O}(ns^2)$, where $n$ is the number of data samples and $s \ll n$. We conduct large-scale experiments to evaluate the effectiveness of this new information measure, demonstrating superior results compared to matrix-based R\'enyi's entropy in terms of both performance and computational efficiency.
Handling Missing Data via Max-Entropy Regularized Graph Autoencoder
Authors: Ziqi Gao, Yifan Niu, Jiashun Cheng, Jianheng Tang, Tingyang Xu, Peilin Zhao, Lanqing Li, Fugee Tsung, Jia Li
Date: 2022-11-30 00:00:00
Tasks: Attribute, Imputation

Graph neural networks (GNNs) are popular weapons for modeling relational data. Existing GNNs are not specified for attribute-incomplete graphs, making missing attribute imputation a burning issue. Until recently, many works notice that GNNs are coupled with spectral concentration, which means the spectrum obtained by GNNs concentrates on a local part in spectral domain, e.g., low-frequency due to oversmoothing issue. As a consequence, GNNs may be seriously flawed for reconstructing graph attributes as graph spectral concentration tends to cause a low imputation precision. In this work, we present a regularized graph autoencoder for graph attribute imputation, named MEGAE, which aims at mitigating spectral concentration problem by maximizing the graph spectral entropy. Notably, we first present the method for estimating graph spectral entropy without the eigen-decomposition of Laplacian matrix and provide the theoretical upper error bound. A maximum entropy regularization then acts in the latent space, which directly increases the graph spectral entropy. Extensive experiments show that MEGAE outperforms all the other state-of-the-art imputation methods on a variety of benchmark datasets.
Taming Hyperparameter Tuning in Continuous Normalizing Flows Using the JKO Scheme
Authors: Alexander Vidal, Samy Wu Fung, Luis Tenorio, Stanley Osher, Levon Nurbekyan
Date: 2022-11-30 00:00:00
Tasks: Density Estimation

A normalizing flow (NF) is a mapping that transforms a chosen probability distribution to a normal distribution. Such flows are a common technique used for data generation and density estimation in machine learning and data science. The density estimate obtained with a NF requires a change of variables formula that involves the computation of the Jacobian determinant of the NF transformation. In order to tractably compute this determinant, continuous normalizing flows (CNF) estimate the mapping and its Jacobian determinant using a neural ODE. Optimal transport (OT) theory has been successfully used to assist in finding CNFs by formulating them as OT problems with a soft penalty for enforcing the standard normal distribution as a target measure. A drawback of OT-based CNFs is the addition of a hyperparameter, $\alpha$, that controls the strength of the soft penalty and requires significant tuning. We present JKO-Flow, an algorithm to solve OT-based CNF without the need of tuning $\alpha$. This is achieved by integrating the OT CNF framework into a Wasserstein gradient flow framework, also known as the JKO scheme. Instead of tuning $\alpha$, we repeatedly solve the optimization problem for a fixed $\alpha$ effectively performing a JKO update with a time-step $\alpha$. Hence we obtain a "divide and conquer" algorithm by repeatedly solving simpler problems instead of solving a potentially harder problem with large $\alpha$.
VI-PINNs: Variance-involved Physics-informed Neural Networks for Fast and Accurate Prediction of Partial Differential Equations
Authors: Bin Shan, Ye Li, Shengjun Huang
Date: 2022-11-30 00:00:00

Although physics-informed neural networks(PINNs) have progressed a lot in many real applications recently, there remains problems to be further studied, such as achieving more accurate results, taking less training time, and quantifying the uncertainty of the predicted results. Recent advances in PINNs have indeed significantly improved the performance of PINNs in many aspects, but few have considered the effect of variance in the training process. In this work, we take into consideration the effect of variance and propose our VI-PINNs to give better predictions. We output two values in the final layer of the network to represent the predicted mean and variance respectively, and the latter is used to represent the uncertainty of the output. A modified negative log-likelihood loss and an auxiliary task are introduced for fast and accurate training. We perform several experiments on a wide range of different problems to highlight the advantages of our approach. The results convey that our method not only gives more accurate predictions but also converges faster.
DimenFix: A novel meta-dimensionality reduction method for feature preservation
Authors: Qiaodan Luo, Leonardo Christino, Fernando V Paulovich, Evangelos Milios
Date: 2022-11-30 00:00:00
Tasks: Dimensionality Reduction

Dimensionality reduction has become an important research topic as demand for interpreting high-dimensional datasets has been increasing rapidly in recent years. There have been many dimensionality reduction methods with good performance in preserving the overall relationship among data points when mapping them to a lower-dimensional space. However, these existing methods fail to incorporate the difference in importance among features. To address this problem, we propose a novel meta-method, DimenFix, which can be operated upon any base dimensionality reduction method that involves a gradient-descent-like process. By allowing users to define the importance of different features, which is considered in dimensionality reduction, DimenFix creates new possibilities to visualize and understand a given dataset. Meanwhile, DimenFix does not increase the time cost or reduce the quality of dimensionality reduction with respect to the base dimensionality reduction used.
Score-based Continuous-time Discrete Diffusion Models
Authors: Haoran Sun, Lijun Yu, Bo Dai, Dale Schuurmans, Hanjun Dai
Date: 2022-11-30 00:00:00

Score-based modeling through stochastic differential equations (SDEs) has provided a new perspective on diffusion models, and demonstrated superior performance on continuous data. However, the gradient of the log-likelihood function, i.e., the score function, is not properly defined for discrete spaces. This makes it non-trivial to adapt \textcolor{\cdiff}{the score-based modeling} to categorical data. In this paper, we extend diffusion models to discrete variables by introducing a stochastic jump process where the reverse process denoises via a continuous-time Markov chain. This formulation admits an analytical simulation during backward sampling. To learn the reverse process, we extend score matching to general categorical data and show that an unbiased estimator can be obtained via simple matching of the conditional marginal distributions. We demonstrate the effectiveness of the proposed method on a set of synthetic and real-world music and image benchmarks.
Understanding transit ridership in an equity context through a comparison of statistical and machine learning algorithms
Authors: Elnaz Yousefzadeh Barri, Steven Farber, Hadi Jahanshahi, Eda Beyazit
Date: 2022-11-30 00:00:00

Building an accurate model of travel behaviour based on individuals' characteristics and built environment attributes is of importance for policy-making and transportation planning. Recent experiments with big data and Machine Learning (ML) algorithms toward a better travel behaviour analysis have mainly overlooked socially disadvantaged groups. Accordingly, in this study, we explore the travel behaviour responses of low-income individuals to transit investments in the Greater Toronto and Hamilton Area, Canada, using statistical and ML models. We first investigate how the model choice affects the prediction of transit use by the low-income group. This step includes comparing the predictive performance of traditional and ML algorithms and then evaluating a transit investment policy by contrasting the predicted activities and the spatial distribution of transit trips generated by vulnerable households after improving accessibility. We also empirically investigate the proposed transit investment by each algorithm and compare it with the city of Brampton's future transportation plan. While, unsurprisingly, the ML algorithms outperform classical models, there are still doubts about using them due to interpretability concerns. Hence, we adopt recent local and global model-agnostic interpretation tools to interpret how the model arrives at its predictions. Our findings reveal the great potential of ML algorithms for enhanced travel behaviour predictions for low-income strata without considerably sacrificing interpretability.
Coordinating Cross-modal Distillation for Molecular Property Prediction
Authors: Hao Zhang, Nan Zhang, Ruixin Zhang, Lei Shen, Yingyi Zhang, Meng Liu
Date: 2022-11-30 00:00:00
Tasks: Graph Regression, Graph Representation Learning, Knowledge Distillation, Molecular Property Prediction, Object Recognition, Prediction, Property Prediction, Representation Learning

In recent years, molecular graph representation learning (GRL) has drawn much more attention in molecular property prediction (MPP) problems. The existing graph methods have demonstrated that 3D geometric information is significant for better performance in MPP. However, accurate 3D structures are often costly and time-consuming to obtain, limiting the large-scale application of GRL. It is an intuitive solution to train with 3D to 2D knowledge distillation and predict with only 2D inputs. But some challenging problems remain open for 3D to 2D distillation. One is that the 3D view is quite distinct from the 2D view, and the other is that the gradient magnitudes of atoms in distillation are discrepant and unstable due to the variable molecular size. To address these challenging problems, we exclusively propose a distillation framework that contains global molecular distillation and local atom distillation. We also provide a theoretical insight to justify how to coordinate atom and molecular information, which tackles the drawback of variable molecular size for atom information distillation. Experimental results on two popular molecular datasets demonstrate that our proposed model achieves superior performance over other methods. Specifically, on the largest MPP dataset PCQM4Mv2 served as an "ImageNet Large Scale Visual Recognition Challenge" in the field of graph ML, the proposed method achieved a 6.9% improvement compared with the best works. And we obtained fourth place with the MAE of 0.0734 on the test-challenge set for OGB-LSC 2022 Graph Regression Task. We will release the code soon.
Statistical treatment of convolutional neural network super-resolution of inland surface wind for subgrid-scale variability quantification
Authors: Daniel Getter, Julie Bessac, Johann Rudi, Yan Feng
Date: 2022-11-30 00:00:00
Tasks: Super-Resolution

Machine learning models have been employed to perform either physics-free data-driven or hybrid dynamical downscaling of climate data. Most of these implementations operate over relatively small downscaling factors because of the challenge of recovering fine-scale information from coarse data. This limits their compatibility with many global climate model outputs, often available between $\sim$50--100 km resolution, to scales of interest such as cloud resolving or urban scales. This study systematically examines the capability of convolutional neural networks (CNNs) to downscale surface wind speed data over land surface from different coarse resolutions (25 km, 48 km, and 100 km resolution) to 3 km. For each downscaling factor, we consider three CNN configurations that generate super-resolved predictions of fine-scale wind speed, which take between 1 to 3 input fields: coarse wind speed, fine-scale topography, and diurnal cycle. In addition to fine-scale wind speeds, probability density function parameters are generated, through which sample wind speeds can be generated accounting for the intrinsic stochasticity of wind speed. For generalizability assessment, CNN models are tested on regions with different topography and climate that are unseen during training. The evaluation of super-resolved predictions focuses on subgrid-scale variability and the recovery of extremes. Models with coarse wind and fine topography as inputs exhibit the best performance compared with other model configurations, operating across the same downscaling factor. Our diurnal cycle encoding results in lower out-of-sample generalizability compared with other input configurations.