pwc-archive/papers-with-abstracts huggingface dataset:
Q(D)O-ES: Population-based Quality (Diversity) Optimisation for Post Hoc Ensemble Selection in AutoML
Authors: Lennart Purucker, Lennart Schneider, Marie Anastacio, Joeran Beel, Bernd Bischl, Holger Hoos
Date: 2023-07-17 00:00:00
Tasks: AutoML, Diversity

Automated machine learning (AutoML) systems commonly ensemble models post hoc to improve predictive performance, typically via greedy ensemble selection (GES). However, we believe that GES may not always be optimal, as it performs a simple deterministic greedy search. In this work, we introduce two novel population-based ensemble selection methods, QO-ES and QDO-ES, and compare them to GES. While QO-ES optimises solely for predictive performance, QDO-ES also considers the diversity of ensembles within the population, maintaining a diverse set of well-performing ensembles during optimisation based on ideas of quality diversity optimisation. The methods are evaluated using 71 classification datasets from the AutoML benchmark, demonstrating that QO-ES and QDO-ES often outrank GES, albeit only statistically significant on validation data. Our results further suggest that diversity can be beneficial for post hoc ensembling but also increases the risk of overfitting.
Universal Online Learning with Gradient Variations: A Multi-layer Online Ensemble Approach
Authors: Yu-Hu Yan, Peng Zhao, Zhi-Hua Zhou
Date: 2023-07-17 00:00:00
Proceeding: NeurIPS 2023 11

In this paper, we propose an online convex optimization approach with two different levels of adaptivity. On a higher level, our approach is agnostic to the unknown types and curvatures of the online functions, while at a lower level, it can exploit the unknown niceness of the environments and attain problem-dependent guarantees. Specifically, we obtain $\mathcal{O}(\log V_T)$, $\mathcal{O}(d \log V_T)$ and $\hat{\mathcal{O}}(\sqrt{V_T})$ regret bounds for strongly convex, exp-concave and convex loss functions, respectively, where $d$ is the dimension, $V_T$ denotes problem-dependent gradient variations and the $\hat{\mathcal{O}}(\cdot)$-notation omits $\log V_T$ factors. Our result not only safeguards the worst-case guarantees but also directly implies the small-loss bounds in analysis. Moreover, when applied to adversarial/stochastic convex optimization and game theory problems, our result enhances the existing universal guarantees. Our approach is based on a multi-layer online ensemble framework incorporating novel ingredients, including a carefully designed optimism for unifying diverse function types and cascaded corrections for algorithmic stability. Notably, despite its multi-layer structure, our algorithm necessitates only one gradient query per round, making it favorable when the gradient evaluation is time-consuming. This is facilitated by a novel regret decomposition equipped with carefully designed surrogate losses.
Zero-th Order Algorithm for Softmax Attention Optimization
Authors: Yichuan Deng, Zhihang Li, Sridhar Mahadevan, Zhao Song
Date: 2023-07-17 00:00:00

Large language models (LLMs) have brought about significant transformations in human society. Among the crucial computations in LLMs, the softmax unit holds great importance. Its helps the model generating a probability distribution on potential subsequent words or phrases, considering a series of input words. By utilizing this distribution, the model selects the most probable next word or phrase, based on the assigned probabilities. The softmax unit assumes a vital function in LLM training as it facilitates learning from data through the adjustment of neural network weights and biases. With the development of the size of LLMs, computing the gradient becomes expensive. However, Zero-th Order method can approximately compute the gradient with only forward passes. In this paper, we present a Zero-th Order algorithm specifically tailored for Softmax optimization. We demonstrate the convergence of our algorithm, highlighting its effectiveness in efficiently computing gradients for large-scale LLMs. By leveraging the Zeroth-Order method, our work contributes to the advancement of optimization techniques in the context of complex language models.
Gaussian processes for Bayesian inverse problems associated with linear partial differential equations
Authors: Tianming Bai, Aretha L. Teckentrup, Konstantinos C. Zygalakis
Date: 2023-07-17 00:00:00
Tasks: Gaussian Processes

This work is concerned with the use of Gaussian surrogate models for Bayesian inverse problems associated with linear partial differential equations. A particular focus is on the regime where only a small amount of training data is available. In this regime the type of Gaussian prior used is of critical importance with respect to how well the surrogate model will perform in terms of Bayesian inversion. We extend the framework of Raissi et. al. (2017) to construct PDE-informed Gaussian priors that we then use to construct different approximate posteriors. A number of different numerical experiments illustrate the superiority of the PDE-informed Gaussian priors over more traditional priors.
RAYEN: Imposition of Hard Convex Constraints on Neural Networks
Authors: Jesus Tordesillas, Jonathan P. How, Marco Hutter
Date: 2023-07-17 00:00:00

This paper presents RAYEN, a framework to impose hard convex constraints on the output or latent variable of a neural network. RAYEN guarantees that, for any input or any weights of the network, the constraints are satisfied at all times. Compared to other approaches, RAYEN does not perform a computationally-expensive orthogonal projection step onto the feasible set, does not rely on soft constraints (which do not guarantee the satisfaction of the constraints at test time), does not use conservative approximations of the feasible set, and does not perform a potentially slow inner gradient descent correction to enforce the constraints. RAYEN supports any combination of linear, convex quadratic, second-order cone (SOC), and linear matrix inequality (LMI) constraints, achieving a very small computational overhead compared to unconstrained networks. For example, it is able to impose 1K quadratic constraints on a 1K-dimensional variable with an overhead of less than 8 ms, and an LMI constraint with 300x300 dense matrices on a 10K-dimensional variable in less than 12 ms. When used in neural networks that approximate the solution of constrained optimization problems, RAYEN achieves computation times between 20 and 7468 times faster than state-of-the-art algorithms, while guaranteeing the satisfaction of the constraints at all times and obtaining a cost very close to the optimal one.
A Secure Aggregation for Federated Learning on Long-Tailed Data
Authors: Yanna Jiang, Baihe Ma, Xu Wang, Guangsheng Yu, Caijun Sun, Wei Ni, Ren Ping Liu
Date: 2023-07-17 00:00:00
Tasks: Federated Learning

As a distributed learning, Federated Learning (FL) faces two challenges: the unbalanced distribution of training data among participants, and the model attack by Byzantine nodes. In this paper, we consider the long-tailed distribution with the presence of Byzantine nodes in the FL scenario. A novel two-layer aggregation method is proposed for the rejection of malicious models and the advisable selection of valuable models containing tail class data information. We introduce the concept of think tank to leverage the wisdom of all participants. Preliminary experiments validate that the think tank can make effective model selections for global aggregation.
GBT: Two-stage transformer framework for non-stationary time series forecasting
Authors: Li Shen, Yuning Wei, Yangzhu Wang
Date: 2023-07-17 00:00:00
Tasks: Decoder, regression, Time Series, Time Series Forecasting

This paper shows that time series forecasting Transformer (TSFT) suffers from severe over-fitting problem caused by improper initialization method of unknown decoder inputs, esp. when handling non-stationary time series. Based on this observation, we propose GBT, a novel two-stage Transformer framework with Good Beginning. It decouples the prediction process of TSFT into two stages, including Auto-Regression stage and Self-Regression stage to tackle the problem of different statistical properties between input and prediction sequences.Prediction results of Auto-Regression stage serve as a Good Beginning, i.e., a better initialization for inputs of Self-Regression stage. We also propose Error Score Modification module to further enhance the forecasting capability of the Self-Regression stage in GBT. Extensive experiments on seven benchmark datasets demonstrate that GBT outperforms SOTA TSFTs (FEDformer, Pyraformer, ETSformer, etc.) and many other forecasting models (SCINet, N-HiTS, etc.) with only canonical attention and convolution while owning less time and space complexity. It is also general enough to couple with these models to strengthen their forecasting capability. The source code is available at: https://github.com/OrigamiSL/GBT
Systematic Testing of the Data-Poisoning Robustness of KNN
Authors: Yannan Li, Jingbo Wang, Chao Wang
Date: 2023-07-17 00:00:00
Tasks: Data Poisoning

Data poisoning aims to compromise a machine learning based software component by contaminating its training set to change its prediction results for test inputs. Existing methods for deciding data-poisoning robustness have either poor accuracy or long running time and, more importantly, they can only certify some of the truly-robust cases, but remain inconclusive when certification fails. In other words, they cannot falsify the truly-non-robust cases. To overcome this limitation, we propose a systematic testing based method, which can falsify as well as certify data-poisoning robustness for a widely used supervised-learning technique named k-nearest neighbors (KNN). Our method is faster and more accurate than the baseline enumeration method, due to a novel over-approximate analysis in the abstract domain, to quickly narrow down the search space, and systematic testing in the concrete domain, to find the actual violations. We have evaluated our method on a set of supervised-learning datasets. Our results show that the method significantly outperforms state-of-the-art techniques, and can decide data-poisoning robustness of KNN prediction results for most of the test inputs.
Complexity Matters: Rethinking the Latent Space for Generative Modeling
Date: 2023-07-17 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Decoder

In generative modeling, numerous successful approaches leverage a low-dimensional latent space, e.g., Stable Diffusion models the latent space induced by an encoder and generates images through a paired decoder. Although the selection of the latent space is empirically pivotal, determining the optimal choice and the process of identifying it remain unclear. In this study, we aim to shed light on this under-explored topic by rethinking the latent space from the perspective of model complexity. Our investigation starts with the classic generative adversarial networks (GANs). Inspired by the GAN training objective, we propose a novel "distance" between the latent and data distributions, whose minimization coincides with that of the generator complexity. The minimizer of this distance is characterized as the optimal data-dependent latent that most effectively capitalizes on the generator's capacity. Then, we consider parameterizing such a latent distribution by an encoder network and propose a two-stage training strategy called Decoupled Autoencoder (DAE), where the encoder is only updated in the first stage with an auxiliary decoder and then frozen in the second stage while the actual decoder is being trained. DAE can improve the latent distribution and as a result, improve the generative performance. Our theoretical analyses are corroborated by comprehensive experiments on various models such as VQGAN and Diffusion Transformer, where our modifications yield significant improvements in sample quality with decreased model complexity.
Convex Bi-Level Optimization Problems with Non-smooth Outer Objective Function
Authors: Roey Merchav, Shoham Sabach
Date: 2023-07-17 00:00:00

In this paper, we propose the Bi-Sub-Gradient (Bi-SG) method, which is a generalization of the classical sub-gradient method to the setting of convex bi-level optimization problems. This is a first-order method that is very easy to implement in the sense that it requires only a computation of the associated proximal mapping or a sub-gradient of the outer non-smooth objective function, in addition to a proximal gradient step on the inner optimization problem. We show, under very mild assumptions, that Bi-SG tackles bi-level optimization problems and achieves sub-linear rates both in terms of the inner and outer objective functions. Moreover, if the outer objective function is additionally strongly convex (still could be non-smooth), the outer rate can be improved to a linear rate. Last, we prove that the distance of the generated sequence to the set of optimal solutions of the bi-level problem converges to zero.
A Look into Causal Effects under Entangled Treatment in Graphs: Investigating the Impact of Contact on MRSA Infection
Authors: Jing Ma, Chen Chen, Anil Vullikanti, Ritwick Mishra, Gregory Madden, Daniel Borrajo, Jundong Li
Date: 2023-07-17 00:00:00

Methicillin-resistant Staphylococcus aureus (MRSA) is a type of bacteria resistant to certain antibiotics, making it difficult to prevent MRSA infections. Among decades of efforts to conquer infectious diseases caused by MRSA, many studies have been proposed to estimate the causal effects of close contact (treatment) on MRSA infection (outcome) from observational data. In this problem, the treatment assignment mechanism plays a key role as it determines the patterns of missing counterfactuals -- the fundamental challenge of causal effect estimation. Most existing observational studies for causal effect learning assume that the treatment is assigned individually for each unit. However, on many occasions, the treatments are pairwisely assigned for units that are connected in graphs, i.e., the treatments of different units are entangled. Neglecting the entangled treatments can impede the causal effect estimation. In this paper, we study the problem of causal effect estimation with treatment entangled in a graph. Despite a few explorations for entangled treatments, this problem still remains challenging due to the following challenges: (1) the entanglement brings difficulties in modeling and leveraging the unknown treatment assignment mechanism; (2) there may exist hidden confounders which lead to confounding biases in causal effect estimation; (3) the observational data is often time-varying. To tackle these challenges, we propose a novel method NEAT, which explicitly leverages the graph structure to model the treatment assignment mechanism, and mitigates confounding biases based on the treatment assignment modeling. We also extend our method into a dynamic setting to handle time-varying observational data. Experiments on both synthetic datasets and a real-world MRSA dataset validate the effectiveness of the proposed method, and provide insights for future applications.
Towards Heterogeneous Long-tailed Learning: Benchmarking, Metrics, and Toolbox
Authors: Haohui Wang, Weijie Guan, Jianpeng Chen, Zi Wang, Dawei Zhou
Date: 2023-07-17 00:00:00
Tasks: Benchmarking

Long-tailed data distributions pose challenges for a variety of domains like e-commerce, finance, biomedical science, and cyber security, where the performance of machine learning models is often dominated by head categories while tail categories are inadequately learned. This work aims to provide a systematic view of long-tailed learning with regard to three pivotal angles: (A1) the characterization of data long-tailedness, (A2) the data complexity of various domains, and (A3) the heterogeneity of emerging tasks. We develop HeroLT, a comprehensive long-tailed learning benchmark integrating 18 state-of-the-art algorithms, 10 evaluation metrics, and 17 real-world datasets across 6 tasks and 4 data modalities. HeroLT with novel angles and extensive experiments (315 in total) enables effective and fair evaluation of newly proposed methods compared with existing baselines on varying dataset types. Finally, we conclude by highlighting the significant applications of long-tailed learning and identifying several promising future directions. For accessibility and reproducibility, we open-source our benchmark HeroLT and corresponding results at https://github.com/SSSKJ/HeroLT.
Learning for Counterfactual Fairness from Observational Data
Authors: Jing Ma, Ruocheng Guo, Aidong Zhang, Jundong Li
Date: 2023-07-17 00:00:00
Tasks: Attribute, Causal Discovery, counterfactual, Data Augmentation, Fairness, Representation Learning

Fairness-aware machine learning has attracted a surge of attention in many domains, such as online advertising, personalized recommendation, and social media analysis in web applications. Fairness-aware machine learning aims to eliminate biases of learning models against certain subgroups described by certain protected (sensitive) attributes such as race, gender, and age. Among many existing fairness notions, counterfactual fairness is a popular notion defined from a causal perspective. It measures the fairness of a predictor by comparing the prediction of each individual in the original world and that in the counterfactual worlds in which the value of the sensitive attribute is modified. A prerequisite for existing methods to achieve counterfactual fairness is the prior human knowledge of the causal model for the data. However, in real-world scenarios, the underlying causal model is often unknown, and acquiring such human knowledge could be very difficult. In these scenarios, it is risky to directly trust the causal models obtained from information sources with unknown reliability and even causal discovery methods, as incorrect causal models can consequently bring biases to the predictor and lead to unfair predictions. In this work, we address the problem of counterfactually fair prediction from observational data without given causal models by proposing a novel framework CLAIRE. Specifically, under certain general assumptions, CLAIRE effectively mitigates the biases from the sensitive attribute with a representation learning framework based on counterfactual data augmentation and an invariant penalty. Experiments conducted on both synthetic and real-world datasets validate the superiority of CLAIRE in both counterfactual fairness and prediction performance.
Can Euclidean Symmetry be Leveraged in Reinforcement Learning and Planning?
Authors: Linfeng Zhao, Owen Howell, Jung Yeon Park, Xupeng Zhu, Robin Walters, Lawson L. S. Wong
Date: 2023-07-17 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning

In robotic tasks, changes in reference frames typically do not influence the underlying physical properties of the system, which has been known as invariance of physical laws.These changes, which preserve distance, encompass isometric transformations such as translations, rotations, and reflections, collectively known as the Euclidean group. In this work, we delve into the design of improved learning algorithms for reinforcement learning and planning tasks that possess Euclidean group symmetry. We put forth a theory on that unify prior work on discrete and continuous symmetry in reinforcement learning, planning, and optimal control. Algorithm side, we further extend the 2D path planning with value-based planning to continuous MDPs and propose a pipeline for constructing equivariant sampling-based planning algorithms. Our work is substantiated with empirical evidence and illustrated through examples that explain the benefits of equivariance to Euclidean symmetry in tackling natural control problems.
FRANC: A Lightweight Framework for High-Quality Code Generation
Authors: Mohammed Latif Siddiq, Beatrice Casey, Joanna C. S. Santos
Date: 2023-07-17 00:00:00
Tasks: Code Generation, Prompt Engineering

In recent years, the use of automated source code generation utilizing transformer-based generative models has expanded, and these models can generate functional code according to the requirements of the developers. However, recent research revealed that these automatically generated source codes can contain vulnerabilities and other quality issues. Despite researchers' and practitioners' attempts to enhance code generation models, retraining and fine-tuning large language models is time-consuming and resource-intensive. Thus, we describe FRANC, a lightweight framework for recommending more secure and high-quality source code derived from transformer-based code generation models. FRANC includes a static filter to make the generated code compilable with heuristics and a quality-aware ranker to sort the code snippets based on a quality score. Moreover, the framework uses prompt engineering to fix persistent quality issues. We evaluated the framework with five Python and Java code generation models and six prompt datasets, including a newly created one in this work (SOEval). The static filter improves 9% to 46% Java suggestions and 10% to 43% Python suggestions regarding compilability. The average improvement over the NDCG@10 score for the ranking system is 0.0763, and the repairing techniques repair the highest 80% of prompts. FRANC takes, on average, 1.98 seconds for Java; for Python, it takes 0.08 seconds.
Forward Laplacian: A New Computational Framework for Neural Network-based Variational Monte Carlo
Authors: Ruichen Li, Haotian Ye, Du Jiang, Xuelan Wen, Chuwei Wang, Zhe Li, Xiang Li, Di He, Ji Chen, Weiluo Ren, LiWei Wang
Date: 2023-07-17 00:00:00
Tasks: Efficient Neural Network, Variational Monte Carlo

Neural network-based variational Monte Carlo (NN-VMC) has emerged as a promising cutting-edge technique of ab initio quantum chemistry. However, the high computational cost of existing approaches hinders their applications in realistic chemistry problems. Here, we report the development of a new NN-VMC method that achieves a remarkable speed-up by more than one order of magnitude, thereby greatly extending the applicability of NN-VMC to larger systems. Our key design is a novel computational framework named Forward Laplacian, which computes the Laplacian associated with neural networks, the bottleneck of NN-VMC, through an efficient forward propagation process. We then demonstrate that Forward Laplacian is not only versatile but also facilitates more developments of acceleration methods across various aspects, including optimization for sparse derivative matrix and efficient neural network design. Empirically, our approach enables NN-VMC to investigate a broader range of atoms, molecules and chemical reactions for the first time, providing valuable references to other ab initio methods. The results demonstrate a great potential in applying deep learning methods to solve general quantum mechanical problems.