pwc-archive/papers-with-abstracts huggingface dataset:
Meta-Regression Analysis of Errors in Short-Term Electricity Load Forecasting
Authors: Konstantin Hopf, Hannah Hartstang, Thorsten Staake
Date: 2023-05-29 00:00:00
Tasks: Articles, Load Forecasting, regression

Forecasting electricity demand plays a critical role in ensuring reliable and cost-efficient operation of the electricity supply. With the global transition to distributed renewable energy sources and the electrification of heating and transportation, accurate load forecasts become even more important. While numerous empirical studies and a handful of review articles exist, there is surprisingly little quantitative analysis of the literature, most notably none that identifies the impact of factors on forecasting performance across the entirety of empirical studies. In this article, we therefore present a Meta-Regression Analysis (MRA) that examines factors that influence the accuracy of short-term electricity load forecasts. We use data from 421 forecast models published in 59 studies. While the grid level (esp. individual vs. aggregated vs. system), the forecast granularity, and the algorithms used seem to have a significant impact on the MAPE, bibliometric data, dataset sizes, and prediction horizon show no significant effect. We found the LSTM approach and a combination of neural networks with other approaches to be the best forecasting methods. The results help practitioners and researchers to make meaningful model choices. Yet, this paper calls for further MRA in the field of load forecasting to close the blind spots in research and practice of load forecasting.
Robust Lipschitz Bandits to Adversarial Corruptions
Date: 2023-05-29 00:00:00
Proceeding: NeurIPS 2023 11

Lipschitz bandit is a variant of stochastic bandits that deals with a continuous arm set defined on a metric space, where the reward function is subject to a Lipschitz constraint. In this paper, we introduce a new problem of Lipschitz bandits in the presence of adversarial corruptions where an adaptive adversary corrupts the stochastic rewards up to a total budget $C$. The budget is measured by the sum of corruption levels across the time horizon $T$. We consider both weak and strong adversaries, where the weak adversary is unaware of the current action before the attack, while the strong one can observe it. Our work presents the first line of robust Lipschitz bandit algorithms that can achieve sub-linear regret under both types of adversary, even when the total budget of corruption $C$ is unrevealed to the agent. We provide a lower bound under each type of adversary, and show that our algorithm is optimal under the strong case. Finally, we conduct experiments to illustrate the effectiveness of our algorithms against two classic kinds of attacks.
Contextual Bandits with Budgeted Information Reveal
Authors: Kyra Gan, Esmaeil Keyvanshokooh, Xueqing Liu, Susan Murphy
Date: 2023-05-29 00:00:00
Tasks: Multi-Armed Bandits

Contextual bandit algorithms are commonly used in digital health to recommend personalized treatments. However, to ensure the effectiveness of the treatments, patients are often requested to take actions that have no immediate benefit to them, which we refer to as pro-treatment actions. In practice, clinicians have a limited budget to encourage patients to take these actions and collect additional information. We introduce a novel optimization and learning algorithm to address this problem. This algorithm effectively combines the strengths of two algorithmic approaches in a seamless manner, including 1) an online primal-dual algorithm for deciding the optimal timing to reach out to patients, and 2) a contextual bandit learning algorithm to deliver personalized treatment to the patient. We prove that this algorithm admits a sub-linear regret bound. We illustrate the usefulness of this algorithm on both synthetic and real-world data.
CASUAL: Conditional Support Alignment for Domain Adaptation with Label Shift
Authors: Anh T Nguyen, Lam Tran, Anh Tong, Tuan-Duy H. Nguyen, Toan Tran
Date: 2023-05-29 00:00:00
Tasks: Domain Adaptation, Unsupervised Domain Adaptation

Unsupervised domain adaptation (UDA) refers to a domain adaptation framework in which a learning model is trained based on the labeled samples on the source domain and unlabeled ones in the target domain. The dominant existing methods in the field that rely on the classical covariate shift assumption to learn domain-invariant feature representation have yielded suboptimal performance under label distribution shift. In this paper, we propose a novel Conditional Adversarial SUpport ALignment (CASUAL) whose aim is to minimize the conditional symmetric support divergence between the source's and target domain's feature representation distributions, aiming at a more discriminative representation for the classification task. We also introduce a novel theoretical target risk bound, which justifies the merits of aligning the supports of conditional feature distributions compared to the existing marginal support alignment approach in the UDA settings. We then provide a complete training process for learning in which the objective optimization functions are precisely based on the proposed target risk bound. Our empirical results demonstrate that CASUAL outperforms other state-of-the-art methods on different UDA benchmark tasks under different label shift conditions.
Learning Strong Graph Neural Networks with Weak Information
Authors: Yixin Liu, Kaize Ding, Jianling Wang, Vincent Lee, Huan Liu, Shirui Pan
Date: 2023-05-29 00:00:00
Tasks: Graph Learning

Graph Neural Networks (GNNs) have exhibited impressive performance in many graph learning tasks. Nevertheless, the performance of GNNs can deteriorate when the input graph data suffer from weak information, i.e., incomplete structure, incomplete features, and insufficient labels. Most prior studies, which attempt to learn from the graph data with a specific type of weak information, are far from effective in dealing with the scenario where diverse data deficiencies exist and mutually affect each other. To fill the gap, in this paper, we aim to develop an effective and principled approach to the problem of graph learning with weak information (GLWI). Based on the findings from our empirical analysis, we derive two design focal points for solving the problem of GLWI, i.e., enabling long-range propagation in GNNs and allowing information propagation to those stray nodes isolated from the largest connected component. Accordingly, we propose D$^2$PT, a dual-channel GNN framework that performs long-range information propagation not only on the input graph with incomplete structure, but also on a global graph that encodes global semantic similarities. We further develop a prototype contrastive alignment algorithm that aligns the class-level prototypes learned from two channels, such that the two different information propagation processes can mutually benefit from each other and the finally learned model can well handle the GLWI problem. Extensive experiments on eight real-world benchmark datasets demonstrate the effectiveness and efficiency of our proposed methods in various GLWI scenarios.
PubChemQC B3LYP/6-31G*//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G* calculations
Authors: Maho Nakata, Toshiyuki Maeda
Date: 2023-05-29 00:00:00
Tasks: Drug Discovery

This article presents the "PubChemQC B3LYP/6-31G*//PM6" dataset, containing electronic properties of 85,938,443 molecules. It includes orbitals, orbital energies, total energies, dipole moments, and other relevant properties. The dataset encompasses a wide range of molecules, from essential compounds to biomolecules up to 1000 molecular weight, covering 94.0% of the original PubChem Compound catalog (as of August 29, 2016). The electronic properties were calculated using the B3LYP/6-31G* and PM6 methods. The dataset is available in three formats: (i) GAMESS quantum chemistry program files, (ii) selected JSON output files, and (iii) a PostgreSQL database, enabling researchers to query molecular properties. Five sub-datasets offer more specific data. The first two subsets include molecules with C, H, O, and N, under 300 and 500 molecular weight respectively. The third and fourth subsets contain C, H, N, O, P, S, F, and Cl, under 300 and 500 molecular weight respectively. The fifth subset includes C, H, N, O, P, S, F, Cl, Na, K, Mg, and Ca, under 500 molecular weight. Coefficients of determination ranged from 0.892 (CHON500) to 0.803 (whole) for the HOMO-LUMO energy gap. These findings represent extensive investigations and can be utilized for drug discovery, material science, and other applications. The datasets are available under the Creative Commons Attribution 4.0 International license at https://nakatamaho.riken.jp/pubchemqc.riken.jp/b3lyp_pm6_datasets.html.
GBG++: A Fast and Stable Granular Ball Generation Method for Classification
Authors: Qin Xie, Qinghua Zhang, Shuyin Xia, Fan Zhao, Chengying Wu, Guoyin Wang, Weiping Ding
Date: 2023-05-29 00:00:00
Tasks: Outlier Detection

Granular ball computing (GBC), as an efficient, robust, and scalable learning method, has become a popular research topic of granular computing. GBC includes two stages: granular ball generation (GBG) and multi-granularity learning based on the granular ball (GB). However, the stability and efficiency of existing GBG methods need to be further improved due to their strong dependence on $k$-means or $k$-division. In addition, GB-based classifiers only unilaterally consider the GB's geometric characteristics to construct classification rules, but the GB's quality is ignored. Therefore, in this paper, based on the attention mechanism, a fast and stable GBG (GBG++) method is proposed first. Specifically, the proposed GBG++ method only needs to calculate the distances from the data-driven center to the undivided samples when splitting each GB instead of randomly selecting the center and calculating the distances between it and all samples. Moreover, an outlier detection method is introduced to identify local outliers. Consequently, the GBG++ method can significantly improve effectiveness, robustness, and efficiency while being absolutely stable. Second, considering the influence of the sample size within the GB on the GB's quality, based on the GBG++ method, an improved GB-based $k$-nearest neighbors algorithm (GB$k$NN++) is presented, which can reduce misclassification at the class boundary. Finally, the experimental results indicate that the proposed method outperforms several existing GB-based classifiers and classical machine learning classifiers on $24$ public benchmark datasets.
Neural Network Reduction with Guided Regularizers
Authors: Ali Haisam Muhammad Rafid, Adrian Sandu
Date: 2023-05-29 00:00:00

Regularization techniques such as $\mathcal{L}_1$ and $\mathcal{L}_2$ regularizers are effective in sparsifying neural networks (NNs). However, to remove a certain neuron or channel in NNs, all weight elements related to that neuron or channel need to be prunable, which is not guaranteed by traditional regularization. This paper proposes a simple new approach named "Guided Regularization" that prioritizes the weights of certain NN units more than others during training, which renders some of the units less important and thus, prunable. This is different from the scattered sparsification of $\mathcal{L}_1$ and $\mathcal{L}_2$ regularizers where the the components of a weight matrix that are zeroed out can be located anywhere. The proposed approach offers a natural reduction of NN in the sense that a model is being trained while also neutralizing unnecessary units. We empirically demonstrate that our proposed method is effective in pruning NNs while maintaining performance.
Unleashing the Power of Randomization in Auditing Differentially Private ML
Date: 2023-05-29 00:00:00
Proceeding: NeurIPS 2023 11

We present a rigorous methodology for auditing differentially private machine learning algorithms by adding multiple carefully designed examples called canaries. We take a first principles approach based on three key components. First, we introduce Lifted Differential Privacy (LiDP) that expands the definition of differential privacy to handle randomized datasets. This gives us the freedom to design randomized canaries. Second, we audit LiDP by trying to distinguish between the model trained with $K$ canaries versus $K - 1$ canaries in the dataset, leaving one canary out. By drawing the canaries i.i.d., LiDP can leverage the symmetry in the design and reuse each privately trained model to run multiple statistical tests, one for each canary. Third, we introduce novel confidence intervals that take advantage of the multiple test statistics by adapting to the empirical higher-order correlations. Together, this new recipe demonstrates significant improvements in sample complexity, both theoretically and empirically, using synthetic and real data. Further, recent advances in designing stronger canaries can be readily incorporated into the new framework.
Trompt: Towards a Better Deep Neural Network for Tabular Data
Authors: Kuan-Yu Chen, Ping-Han Chiang, Hsin-Rung Chou, Ting-Wei Chen, Tien-Hao Chang
Date: 2023-05-29 00:00:00
Tasks: Prompt Learning

Tabular data is arguably one of the most commonly used data structures in various practical domains, including finance, healthcare and e-commerce. The inherent heterogeneity allows tabular data to store rich information. However, based on a recently published tabular benchmark, we can see deep neural networks still fall behind tree-based models on tabular datasets. In this paper, we propose Trompt--which stands for Tabular Prompt--a novel architecture inspired by prompt learning of language models. The essence of prompt learning is to adjust a large pre-trained model through a set of prompts outside the model without directly modifying the model. Based on this idea, Trompt separates the learning strategy of tabular data into two parts. The first part, analogous to pre-trained models, focus on learning the intrinsic information of a table. The second part, analogous to prompts, focus on learning the variations among samples. Trompt is evaluated with the benchmark mentioned above. The experimental results demonstrate that Trompt outperforms state-of-the-art deep neural networks and is comparable to tree-based models.
Off-Policy RL Algorithms Can be Sample-Efficient for Continuous Control via Sample Multiple Reuse
Authors: Jiafei Lyu, Le Wan, Zongqing Lu, Xiu Li
Date: 2023-05-29 00:00:00
Tasks: continuous-control, Continuous Control, Q-Learning, Reinforcement Learning (RL)

Sample efficiency is one of the most critical issues for online reinforcement learning (RL). Existing methods achieve higher sample efficiency by adopting model-based methods, Q-ensemble, or better exploration mechanisms. We, instead, propose to train an off-policy RL agent via updating on a fixed sampled batch multiple times, thus reusing these samples and better exploiting them within a single optimization loop. We name our method sample multiple reuse (SMR). We theoretically show the properties of Q-learning with SMR, e.g., convergence. Furthermore, we incorporate SMR with off-the-shelf off-policy RL algorithms and conduct experiments on a variety of continuous control benchmarks. Empirical results show that SMR significantly boosts the sample efficiency of the base methods across most of the evaluated tasks without any hyperparameter tuning or additional tricks.
Improved Projection-free Online Continuous Submodular Maximization
Authors: Yucheng Liao, Yuanyu Wan, Chang Yao, Mingli Song
Date: 2023-05-29 00:00:00
Tasks: Blocking

We investigate the problem of online learning with monotone and continuous DR-submodular reward functions, which has received great attention recently. To efficiently handle this problem, especially in the case with complicated decision sets, previous studies have proposed an efficient projection-free algorithm called Mono-Frank-Wolfe (Mono-FW) using $O(T)$ gradient evaluations and linear optimization steps in total. However, it only attains a $(1-1/e)$-regret bound of $O(T^{4/5})$. In this paper, we propose an improved projection-free algorithm, namely POBGA, which reduces the regret bound to $O(T^{3/4})$ while keeping the same computational complexity as Mono-FW. Instead of modifying Mono-FW, our key idea is to make a novel combination of a projection-based algorithm called online boosting gradient ascent, an infeasible projection technique, and a blocking technique. Furthermore, we consider the decentralized setting and develop a variant of POBGA, which not only reduces the current best regret bound of efficient projection-free algorithms for this setting from $O(T^{4/5})$ to $O(T^{3/4})$, but also reduces the total communication complexity from $O(T)$ to $O(\sqrt{T})$.
DeCoR: Defy Knowledge Forgetting by Predicting Earlier Audio Codes
Authors: Xilin Jiang, Yinghao Aaron Li, Nima Mesgarani
Date: 2023-05-29 00:00:00
Tasks: Acoustic Scene Classification, Continual Learning, Quantization, Representation Learning, Scene Classification

Lifelong audio feature extraction involves learning new sound classes incrementally, which is essential for adapting to new data distributions over time. However, optimizing the model only on new data can lead to catastrophic forgetting of previously learned tasks, which undermines the model's ability to perform well over the long term. This paper introduces a new approach to continual audio representation learning called DeCoR. Unlike other methods that store previous data, features, or models, DeCoR indirectly distills knowledge from an earlier model to the latest by predicting quantization indices from a delayed codebook. We demonstrate that DeCoR improves acoustic scene classification accuracy and integrates well with continual self-supervised representation learning. Our approach introduces minimal storage and computation overhead, making it a lightweight and efficient solution for continual learning.
Black-Box Anomaly Attribution
Authors: Tsuyoshi Idé, Naoki Abe
Date: 2023-05-29 00:00:00

When the prediction of a black-box machine learning model deviates from the true observation, what can be said about the reason behind that deviation? This is a fundamental and ubiquitous question that the end user in a business or industrial AI application often asks. The deviation may be due to a sub-optimal black-box model, or it may be simply because the sample in question is an outlier. In either case, one would ideally wish to obtain some form of attribution score -- a value indicative of the extent to which an input variable is responsible for the anomaly. In the present paper we address this task of ``anomaly attribution,'' particularly in the setting in which the model is black-box and the training data are not available. Specifically, we propose a novel likelihood-based attribution framework we call the ``likelihood compensation (LC),'' in which the responsibility score is equated with the correction on each input variable needed to attain the highest possible likelihood. We begin by showing formally why mainstream model-agnostic explanation methods, such as the local linear surrogate modeling and Shapley values, are not designed to explain anomalies. In particular, we show that they are ``deviation-agnostic,'' namely, that their explanations are blind to the fact that there is a deviation in the model prediction for the sample of interest. We do this by positioning these existing methods under the unified umbrella of a function family we call the ``integrated gradient family.'' We validate the effectiveness of the proposed LC approach using publicly available data sets. We also conduct a case study with a real-world building energy prediction task and confirm its usefulness in practice based on expert feedback.
Explainable Machine Learning for Categorical and Mixed Data with Lossless Visualization
Authors: Boris Kovalerchuk, Elijah McCoy
Date: 2023-05-29 00:00:00
Tasks: Interpretable Machine Learning

Building accurate and interpretable Machine Learning (ML) models for heterogeneous/mixed data is a long-standing challenge for algorithms designed for numeric data. This work focuses on developing numeric coding schemes for non-numeric attributes for ML algorithms to support accurate and explainable ML models, methods for lossless visualization of n-D non-numeric categorical data with visual rule discovery in these visualizations, and accurate and explainable ML models for categorical data. This study proposes a classification of mixed data types and analyzes their important role in Machine Learning. It presents a toolkit for enforcing interpretability of all internal operations of ML algorithms on mixed data with a visual data exploration on mixed data. A new Sequential Rule Generation (SRG) algorithm for explainable rule generation with categorical data is proposed and successfully evaluated in multiple computational experiments. This work is one of the steps to the full scope ML algorithms for mixed data supported by lossless visualization of n-D data in General Line Coordinates beyond Parallel Coordinates.
Statistically Optimal K-means Clustering via Nonnegative Low-rank Semidefinite Programming
Authors: Yubo Zhuang, Xiaohui Chen, Yun Yang, Richard Y. Zhang
Date: 2023-05-29 00:00:00
Tasks: Clustering

$K$-means clustering is a widely used machine learning method for identifying patterns in large datasets. Recently, semidefinite programming (SDP) relaxations have been proposed for solving the $K$-means optimization problem, which enjoy strong statistical optimality guarantees. However, the prohibitive cost of implementing an SDP solver renders these guarantees inaccessible to practical datasets. In contrast, nonnegative matrix factorization (NMF) is a simple clustering algorithm widely used by machine learning practitioners, but it lacks a solid statistical underpinning and theoretical guarantees. In this paper, we consider an NMF-like algorithm that solves a nonnegative low-rank restriction of the SDP-relaxed $K$-means formulation using a nonconvex Burer--Monteiro factorization approach. The resulting algorithm is as simple and scalable as state-of-the-art NMF algorithms while also enjoying the same strong statistical optimality guarantees as the SDP. In our experiments, we observe that our algorithm achieves significantly smaller mis-clustering errors compared to the existing state-of-the-art while maintaining scalability.
Statistically Efficient Bayesian Sequential Experiment Design via Reinforcement Learning with Cross-Entropy Estimators
Authors: Tom Blau, Iadine Chades, Amir Dezfouli, Daniel Steinberg, Edwin V. Bonilla
Date: 2023-05-29 00:00:00
Tasks: reinforcement-learning

Reinforcement learning can learn amortised design policies for designing sequences of experiments. However, current amortised methods rely on estimators of expected information gain (EIG) that require an exponential number of samples on the magnitude of the EIG to achieve an unbiased estimation. We propose the use of an alternative estimator based on the cross-entropy of the joint model distribution and a flexible proposal distribution. This proposal distribution approximates the true posterior of the model parameters given the experimental history and the design policy. Our method overcomes the exponential-sample complexity of previous approaches and provide more accurate estimates of high EIG values. More importantly, it allows learning of superior design policies, and is compatible with continuous and discrete design spaces, non-differentiable likelihoods and even implicit probabilistic models.