pwc-archive/papers-with-abstracts huggingface dataset:
MD-HIT: Machine learning for materials property prediction with dataset redundancy control
Authors: Qin Li, Nihang Fu, Sadman Sadeed Omee, Jianjun Hu
Date: 2023-07-10 00:00:00
Tasks: Property Prediction, Protein Function Prediction

Materials datasets are usually featured by the existence of many redundant (highly similar) materials due to the tinkering material design practice over the history of materials research. For example, the materials project database has many perovskite cubic structure materials similar to SrTiO$_3$. This sample redundancy within the dataset makes the random splitting of machine learning model evaluation to fail so that the ML models tend to achieve over-estimated predictive performance which is misleading for the materials science community. This issue is well known in the field of bioinformatics for protein function prediction, in which a redundancy reduction procedure (CD-Hit) is always applied to reduce the sample redundancy by ensuring no pair of samples has a sequence similarity greater than a given threshold. This paper surveys the overestimated ML performance in the literature for both composition based and structure based material property prediction. We then propose a material dataset redundancy reduction algorithm called MD-HIT and evaluate it with several composition and structure based distance threshold sfor reducing data set sample redundancy. We show that with this control, the predicted performance tends to better reflect their true prediction capability. Our MD-hit code can be freely accessed at https://github.com/usccolumbia/MD-HIT
Privacy-Preserving Graph Machine Learning from Data to Computation: A Survey
Authors: Dongqi Fu, Wenxuan Bao, Ross Maciejewski, Hanghang Tong, Jingrui He
Date: 2023-07-10 00:00:00
Tasks: Attribute, Privacy Preserving

In graph machine learning, data collection, sharing, and analysis often involve multiple parties, each of which may require varying levels of data security and privacy. To this end, preserving privacy is of great importance in protecting sensitive information. In the era of big data, the relationships among data entities have become unprecedentedly complex, and more applications utilize advanced data structures (i.e., graphs) that can support network structures and relevant attribute information. To date, many graph-based AI models have been proposed (e.g., graph neural networks) for various domain tasks, like computer vision and natural language processing. In this paper, we focus on reviewing privacy-preserving techniques of graph machine learning. We systematically review related works from the data to the computational aspects. We first review methods for generating privacy-preserving graph data. Then we describe methods for transmitting privacy-preserved information (e.g., graph model parameters) to realize the optimization-based computation when data sharing among multiple parties is risky or impossible. In addition to discussing relevant theoretical methodology and software tools, we also discuss current challenges and highlight several possible future research opportunities for privacy-preserving graph machine learning. Finally, we envision a unified and comprehensive secure graph machine learning system.
Towards Cross-Table Masked Pretraining for Web Data Mining
Authors: Chao Ye, Guoshan Lu, Haobo Wang, Liyao Li, Sai Wu, Gang Chen, Junbo Zhao
Date: 2023-07-10 00:00:00
Tasks: Contrastive Learning

Tabular data pervades the landscape of the World Wide Web, playing a foundational role in the digital architecture that underpins online information. Given the recent influence of large-scale pretrained models like ChatGPT and SAM across various domains, exploring the application of pretraining techniques for mining tabular data on the web has emerged as a highly promising research direction. Indeed, there have been some recent works around this topic where most (if not all) of them are limited in the scope of a fixed-schema/single table. Due to the scale of the dataset and the parameter size of the prior models, we believe that we have not reached the ''BERT moment'' for the ubiquitous tabular data. The development on this line significantly lags behind the counterpart research domains such as natural language processing. In this work, we first identify the crucial challenges behind tabular data pretraining, particularly overcoming the cross-table hurdle. As a pioneering endeavor, this work mainly (i)-contributes a high-quality real-world tabular dataset, (ii)-proposes an innovative, generic, and efficient cross-table pretraining framework, dubbed as CM2, where the core to it comprises a semantic-aware tabular neural network that uniformly encodes heterogeneous tables without much restriction and (iii)-introduces a novel pretraining objective -- prompt Masked Table Modeling (pMTM) -- inspired by NLP but intricately tailored to scalable pretraining on tables. Our extensive experiments demonstrate CM2's state-of-the-art performance and validate that cross-table pretraining can enhance various downstream tasks.
Automatic Piano Transcription with Hierarchical Frequency-Time Transformer
Authors: Keisuke Toyama, Taketo Akama, Yukara Ikemiya, Yuhta Takida, Wei-Hsiang Liao, Yuki Mitsufuji
Date: 2023-07-10 00:00:00
Tasks: Decoder, Music Transcription

Taking long-term spectral and temporal dependencies into account is essential for automatic piano transcription. This is especially helpful when determining the precise onset and offset for each note in the polyphonic piano content. In this case, we may rely on the capability of self-attention mechanism in Transformers to capture these long-term dependencies in the frequency and time axes. In this work, we propose hFT-Transformer, which is an automatic music transcription method that uses a two-level hierarchical frequency-time Transformer architecture. The first hierarchy includes a convolutional block in the time axis, a Transformer encoder in the frequency axis, and a Transformer decoder that converts the dimension in the frequency axis. The output is then fed into the second hierarchy which consists of another Transformer encoder in the time axis. We evaluated our method with the widely used MAPS and MAESTRO v3.0.0 datasets, and it demonstrated state-of-the-art performance on all the F1-scores of the metrics among Frame, Note, Note with Offset, and Note with Offset and Velocity estimations.
Edge Storage Management Recipe with Zero-Shot Data Compression for Road Anomaly Detection
Authors: YeongHyeon Park, UJu Gim, Myung Jin Kim
Date: 2023-07-10 00:00:00
Tasks: Anomaly Detection, Audio Compression, Audio Super-Resolution, Data Compression, Edge-computing, Management, Super-Resolution

Recent studies show edge computing-based road anomaly detection systems which may also conduct data collection simultaneously. However, the edge computers will have small data storage but we need to store the collected audio samples for a long time in order to update existing models or develop a novel method. Therefore, we should consider an approach for efficient storage management methods while preserving high-fidelity audio. A hardware-perspective approach, such as using a low-resolution microphone, is an intuitive way to reduce file size but is not recommended because it fundamentally cuts off high-frequency components. On the other hand, a computational file compression approach that encodes collected high-resolution audio into a compact code should be recommended because it also provides a corresponding decoding method. Motivated by this, we propose a way of simple yet effective pre-trained autoencoder-based data compression method. The pre-trained autoencoder is trained for the purpose of audio super-resolution so it can be utilized to encode or decode any arbitrary sampling rate. Moreover, it will reduce the communication cost for data transmission from the edge to the central server. Via the comparative experiments, we confirm that the zero-shot audio compression and decompression highly preserve anomaly detection performance while enhancing storage and transmission efficiency.
Assessing the efficacy of large language models in generating accurate teacher responses
Authors: Yann Hicke, Abhishek Masand, Wentao Guo, Tushaar Gangavarapu
Date: 2023-07-09 00:00:00
Tasks: Benchmarking, In-Context Learning, Language Modeling, Language Modelling

(Tack et al., 2023) organized the shared task hosted by the 18th Workshop on Innovative Use of NLP for Building Educational Applications on generation of teacher language in educational dialogues. Following the structure of the shared task, in this study, we attempt to assess the generative abilities of large language models in providing informative and helpful insights to students, thereby simulating the role of a knowledgeable teacher. To this end, we present an extensive evaluation of several benchmarking generative models, including GPT-4 (few-shot, in-context learning), fine-tuned GPT-2, and fine-tuned DialoGPT. Additionally, to optimize for pedagogical quality, we fine-tuned the Flan-T5 model using reinforcement learning. Our experimental findings on the Teacher-Student Chatroom Corpus subset indicate the efficacy of GPT-4 over other fine-tuned models, measured using BERTScore and DialogRPT. We hypothesize that several dataset characteristics, including sampling, representativeness, and dialog completeness, pose significant challenges to fine-tuning, thus contributing to the poor generalizability of the fine-tuned models. Finally, we note the need for these generative models to be evaluated with a metric that relies not only on dialog coherence and matched language modeling distribution but also on the model's ability to showcase pedagogical skills.
Bayesian tomography using polynomial chaos expansion and deep generative networks
Authors: Giovanni Angelo Meles, Macarena Amaya, Shiran Levy, Stefano Marelli, Niklas Linde
Date: 2023-07-09 00:00:00
Tasks: Dimensionality Reduction, GPR

Implementations of Markov chain Monte Carlo (MCMC) methods need to confront two fundamental challenges: accurate representation of prior information and efficient evaluation of likelihoods. Principal component analysis (PCA) and related techniques can in some cases facilitate the definition and sampling of the prior distribution, as well as the training of accurate surrogate models, using for instance, polynomial chaos expansion (PCE). However, complex geological priors with sharp contrasts necessitate more complex dimensionality-reduction techniques, such as, deep generative models (DGMs). By sampling a low-dimensional prior probability distribution defined in the low-dimensional latent space of such a model, it becomes possible to efficiently sample the physical domain at the price of a generator that is typically highly non-linear. Training a surrogate that is capable of capturing intricate non-linear relationships between latent parameters and outputs of forward modeling presents a notable challenge. Indeed, while PCE models provide high accuracy when the input-output relationship can be effectively approximated by relatively low-degree multivariate polynomials, this condition is typically not met when employing latent variables derived from DGMs. In this contribution, we present a strategy combining the excellent reconstruction performances of a variational autoencoder (VAE) with the accuracy of PCA-PCE surrogate modeling in the context of Bayesian ground penetrating radar (GPR) traveltime tomography. Within the MCMC process, the parametrization of the VAE is leveraged for prior exploration and sample proposals. Concurrently, surrogate modeling is conducted using PCE, which operates on either globally or locally defined principal components of the VAE samples under examination.
Generalized Action-based Ball Recovery Model using 360$^\circ$ data
Authors: Ricardo Furbino Marques do Nascimento, Hugo M. R. Rios-Neto
Date: 2023-07-09 00:00:00

Even though having more possession does not necessarily lead to winning, teams like Manchester City, Liverpool, and Leeds United notably have tried to recover the ball quickly after they lost it over the past few years. Nowadays, some of the top managers in the world apply high-pressing styles, and concepts such as the five-second rule, usually credited to Guardiola, have been spreading out [9][10], becoming a fundamental part of how lots of teams have played over the recent years. Expressions like "don't let them breathe" and "get the ball back as soon as possible" are often heard in the media [4][5][6], but what are the actions that most lead to a change in possession? What is the influence of a team's positioning on the ball recovery? Which are the players that more often collapse when under pressure? Can we evaluate the defensive dynamics of teams that do not necessarily press the player in possession as intensely as those mentioned above? We try to answer those and other questions in this paper by creating a Generalized Action based Ball Recovery model (GABR) using Statsbomb 360$^\circ$ data.
Investigating the Edge of Stability Phenomenon in Reinforcement Learning
Authors: Rares Iordan, Marc Peter Deisenroth, Mihaela Rosca
Date: 2023-07-09 00:00:00
Tasks: Q-Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Recent progress has been made in understanding optimisation dynamics in neural networks trained with full-batch gradient descent with momentum with the uncovering of the edge of stability phenomenon in supervised learning. The edge of stability phenomenon occurs as the leading eigenvalue of the Hessian reaches the divergence threshold of the underlying optimisation algorithm for a quadratic loss, after which it starts oscillating around the threshold, and the loss starts to exhibit local instability but decreases over long time frames. In this work, we explore the edge of stability phenomenon in reinforcement learning (RL), specifically off-policy Q-learning algorithms across a variety of data regimes, from offline to online RL. Our experiments reveal that, despite significant differences to supervised learning, such as non-stationarity of the data distribution and the use of bootstrapping, the edge of stability phenomenon can be present in off-policy deep RL. Unlike supervised learning, however, we observe strong differences depending on the underlying loss, with DQN -- using a Huber loss -- showing a strong edge of stability effect that we do not observe with C51 -- using a cross entropy loss. Our results suggest that, while neural network structure can lead to optimisation dynamics that transfer between problem domains, certain aspects of deep RL optimisation can differentiate it from domains such as supervised learning.
Extending the Forward Forward Algorithm
Authors: Saumya Gandhi, Ritu Gala, Jonah Kornberg, Advaith Sridhar
Date: 2023-07-09 00:00:00
Tasks: Sentiment Analysis

The Forward Forward algorithm, proposed by Geoffrey Hinton in November 2022, is a novel method for training neural networks as an alternative to backpropagation. In this project, we replicate Hinton's experiments on the MNIST dataset, and subsequently extend the scope of the method with two significant contributions. First, we establish a baseline performance for the Forward Forward network on the IMDb movie reviews dataset. As far as we know, our results on this sentiment analysis task marks the first instance of the algorithm's extension beyond computer vision. Second, we introduce a novel pyramidal optimization strategy for the loss threshold - a hyperparameter specific to the Forward Forward method. Our pyramidal approach shows that a good thresholding strategy causes a difference of up to 8% in test error. Lastly, we perform visualizations of the trained parameters and derived several significant insights, such as a notably larger (10-20x) mean and variance in the weights acquired by the Forward Forward network. Repository: https://github.com/Ads-cmu/ForwardForward
Trajectory Alignment: Understanding the Edge of Stability Phenomenon via Bifurcation Theory
Date: 2023-07-09 00:00:00
Proceeding: NeurIPS 2023 11

Cohen et al. (2021) empirically study the evolution of the largest eigenvalue of the loss Hessian, also known as sharpness, along the gradient descent (GD) trajectory and observe the Edge of Stability (EoS) phenomenon. The sharpness increases at the early phase of training (referred to as progressive sharpening), and eventually saturates close to the threshold of $2 / \text{(step size)}$. In this paper, we start by demonstrating through empirical studies that when the EoS phenomenon occurs, different GD trajectories (after a proper reparameterization) align on a specific bifurcation diagram independent of initialization. We then rigorously prove this trajectory alignment phenomenon for a two-layer fully-connected linear network and a single-neuron nonlinear network trained with a single data point. Our trajectory alignment analysis establishes both progressive sharpening and EoS phenomena, encompassing and extending recent findings in the literature.
On the sample complexity of parameter estimation in logistic regression with normal design
Authors: Daniel Hsu, Arya Mazumdar
Date: 2023-07-09 00:00:00
Tasks: Binary Classification, Generalization Bounds, parameter estimation, regression

The logistic regression model is one of the most popular data generation model in noisy binary classification problems. In this work, we study the sample complexity of estimating the parameters of the logistic regression model up to a given $\ell_2$ error, in terms of the dimension and the inverse temperature, with standard normal covariates. The inverse temperature controls the signal-to-noise ratio of the data generation process. While both generalization bounds and asymptotic performance of the maximum-likelihood estimator for logistic regression are well-studied, the non-asymptotic sample complexity that shows the dependence on error and the inverse temperature for parameter estimation is absent from previous analyses. We show that the sample complexity curve has two change-points in terms of the inverse temperature, clearly separating the low, moderate, and high temperature regimes.
On The Impact of Machine Learning Randomness on Group Fairness
Authors: Prakhar Ganesh, Hongyan Chang, Martin Strobel, Reza Shokri
Date: 2023-07-09 00:00:00
Tasks: Fairness

Statistical measures for group fairness in machine learning reflect the gap in performance of algorithms across different groups. These measures, however, exhibit a high variance between different training instances, which makes them unreliable for empirical evaluation of fairness. What causes this high variance? We investigate the impact on group fairness of different sources of randomness in training neural networks. We show that the variance in group fairness measures is rooted in the high volatility of the learning process on under-represented groups. Further, we recognize the dominant source of randomness as the stochasticity of data order during training. Based on these findings, we show how one can control group-level accuracy (i.e., model fairness), with high efficiency and negligible impact on the model's overall performance, by simply changing the data order for a single epoch.
A Deep Learning Framework for Solving Hyperbolic Partial Differential Equations: Part I
Authors: Rajat Arora
Date: 2023-07-09 00:00:00

Physics informed neural networks (PINNs) have emerged as a powerful tool to provide robust and accurate approximations of solutions to partial differential equations (PDEs). However, PINNs face serious difficulties and challenges when trying to approximate PDEs with dominant hyperbolic character. This research focuses on the development of a physics informed deep learning framework to approximate solutions to nonlinear PDEs that can develop shocks or discontinuities without any a-priori knowledge of the solution or the location of the discontinuities. The work takes motivation from finite element method that solves for solution values at nodes in the discretized domain and use these nodal values to obtain a globally defined solution field. Built on the rigorous mathematical foundations of the discontinuous Galerkin method, the framework naturally handles imposition of boundary conditions (Neumann/Dirichlet), entropy conditions, and regularity requirements. Several numerical experiments and validation with analytical solutions demonstrate the accuracy, robustness, and effectiveness of the proposed framework.
Learning Space-Time Continuous Neural PDEs from Partially Observed States
Authors: Valerii Iakovlev, Markus Heinonen, Harri Lähdesmäki
Date: 2023-07-09 00:00:00
Tasks: Variational Inference

We introduce a novel grid-independent model for learning partial differential equations (PDEs) from noisy and partial observations on irregular spatiotemporal grids. We propose a space-time continuous latent neural PDE model with an efficient probabilistic framework and a novel encoder design for improved data efficiency and grid independence. The latent state dynamics are governed by a PDE model that combines the collocation method and the method of lines. We employ amortized variational inference for approximate posterior estimation and utilize a multiple shooting technique for enhanced training speed and stability. Our model demonstrates state-of-the-art performance on complex synthetic and real-world datasets, overcoming limitations of previous approaches and effectively handling partially-observed data. The proposed model outperforms recent methods, showing its potential to advance data-driven PDE modeling and enabling robust, grid-independent modeling of complex partially-observed dynamic processes.
Towards Assumption-free Bias Mitigation
Authors: Chia-Yuan Chang, Yu-Neng Chuang, Kwei-Herng Lai, Xiaotian Han, Xia Hu, Na Zou
Date: 2023-07-09 00:00:00
Tasks: Prediction, valid

Despite the impressive prediction ability, machine learning models show discrimination towards certain demographics and suffer from unfair prediction behaviors. To alleviate the discrimination, extensive studies focus on eliminating the unequal distribution of sensitive attributes via multiple approaches. However, due to privacy concerns, sensitive attributes are often either unavailable or missing in real-world scenarios. Therefore, several existing works alleviate the bias without sensitive attributes. Those studies face challenges, either in inaccurate predictions of sensitive attributes or the need to mitigate unequal distribution of manually defined non-sensitive attributes related to bias. The latter requires strong assumptions about the correlation between sensitive and non-sensitive attributes. As data distribution and task goals vary, the strong assumption on non-sensitive attributes may not be valid and require domain expertise. In this work, we propose an assumption-free framework to detect the related attributes automatically by modeling feature interaction for bias mitigation. The proposed framework aims to mitigate the unfair impact of identified biased feature interactions. Experimental results on four real-world datasets demonstrate that our proposed framework can significantly alleviate unfair prediction behaviors by considering biased feature interactions.