pwc-archive/papers-with-abstracts huggingface dataset:
Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances
Authors: Daniel Schwalbe-Koda, Daniel E. Widdowson, Tuan Anh Pham, Vitaliy A. Kurlin
Date: 2023-07-20 00:00:00

Zeolites are inorganic materials known for their diversity of applications, synthesis conditions, and resulting polymorphs. Although their synthesis is controlled both by inorganic and organic synthesis conditions, computational studies of zeolite synthesis have focused mostly on organic template design. In this work, we use a strong distance metric between crystal structures and machine learning (ML) to create inorganic synthesis maps in zeolites. Starting with 253 known zeolites, we show how the continuous distances between frameworks reproduce inorganic synthesis conditions from the literature without using labels such as building units. An unsupervised learning analysis shows that neighboring zeolites according to our metric often share similar inorganic synthesis conditions, even in template-based routes. In combination with ML classifiers, we find synthesis-structure relationships for 14 common inorganic conditions in zeolites, namely Al, B, Be, Ca, Co, F, Ga, Ge, K, Mg, Na, P, Si, and Zn. By explaining the model predictions, we demonstrate how (dis)similarities towards known structures can be used as features for the synthesis space. Finally, we show how these methods can be used to predict inorganic synthesis conditions for unrealized frameworks in hypothetical databases and interpret the outcomes by extracting local structural patterns from zeolites. In combination with template design, this work can accelerate the exploration of the space of synthesis conditions for zeolites.
Sequential Multi-Dimensional Self-Supervised Learning for Clinical Time Series
Authors: Aniruddh Raghu, Payal Chandak, Ridwan Alam, John Guttag, Collin M. Stultz
Date: 2023-07-20 00:00:00
Tasks: Self-Supervised Learning, Time Series

Self-supervised learning (SSL) for clinical time series data has received significant attention in recent literature, since these data are highly rich and provide important information about a patient's physiological state. However, most existing SSL methods for clinical time series are limited in that they are designed for unimodal time series, such as a sequence of structured features (e.g., lab values and vitals signs) or an individual high-dimensional physiological signal (e.g., an electrocardiogram). These existing methods cannot be readily extended to model time series that exhibit multimodality, with structured features and high-dimensional data being recorded at each timestep in the sequence. In this work, we address this gap and propose a new SSL method -- Sequential Multi-Dimensional SSL -- where a SSL loss is applied both at the level of the entire sequence and at the level of the individual high-dimensional data points in the sequence in order to better capture information at both scales. Our strategy is agnostic to the specific form of loss function used at each level -- it can be contrastive, as in SimCLR, or non-contrastive, as in VICReg. We evaluate our method on two real-world clinical datasets, where the time series contains sequences of (1) high-frequency electrocardiograms and (2) structured data from lab values and vitals signs. Our experimental results indicate that pre-training with our method and then fine-tuning on downstream tasks improves performance over baselines on both datasets, and in several settings, can lead to improvements across different self-supervised loss functions.
The Role of Entropy and Reconstruction in Multi-View Self-Supervised Learning
Authors: Borja Rodríguez-Gálvez, Arno Blaas, Pau Rodríguez, Adam Goliński, Xavier Suau, Jason Ramapuram, Dan Busbridge, Luca Zappella
Date: 2023-07-20 00:00:00
Tasks: Self-Supervised Learning

The mechanisms behind the success of multi-view self-supervised learning (MVSSL) are not yet fully understood. Contrastive MVSSL methods have been studied through the lens of InfoNCE, a lower bound of the Mutual Information (MI). However, the relation between other MVSSL methods and MI remains unclear. We consider a different lower bound on the MI consisting of an entropy and a reconstruction term (ER), and analyze the main MVSSL families through its lens. Through this ER bound, we show that clustering-based methods such as DeepCluster and SwAV maximize the MI. We also re-interpret the mechanisms of distillation-based approaches such as BYOL and DINO, showing that they explicitly maximize the reconstruction term and implicitly encourage a stable entropy, and we confirm this empirically. We show that replacing the objectives of common MVSSL methods with this ER bound achieves competitive performance, while making them stable when training with smaller batch sizes or smaller exponential moving average (EMA) coefficients. Github repo: https://github.com/apple/ml-entropy-reconstruction.
Learning and Generalizing Polynomials in Simulation Metamodeling
Authors: Jesper Hauch, Christoffer Riis, Francisco C. Pereira
Date: 2023-07-20 00:00:00
Tasks: Epidemiology, Inductive Bias

The ability to learn polynomials and generalize out-of-distribution is essential for simulation metamodels in many disciplines of engineering, where the time step updates are described by polynomials. While feed forward neural networks can fit any function, they cannot generalize out-of-distribution for higher-order polynomials. Therefore, this paper collects and proposes multiplicative neural network (MNN) architectures that are used as recursive building blocks for approximating higher-order polynomials. Our experiments show that MNNs are better than baseline models at generalizing, and their performance in validation is true to their performance in out-of-distribution tests. In addition to MNN architectures, a simulation metamodeling approach is proposed for simulations with polynomial time step updates. For these simulations, simulating a time interval can be performed in fewer steps by increasing the step size, which entails approximating higher-order polynomials. While our approach is compatible with any simulation with polynomial time step updates, a demonstration is shown for an epidemiology simulation model, which also shows the inductive bias in MNNs for learning and generalizing higher-order polynomials.
Player-optimal Stable Regret for Bandit Learning in Matching Markets
Authors: Fang Kong, Shuai Li
Date: 2023-07-20 00:00:00

The problem of matching markets has been studied for a long time in the literature due to its wide range of applications. Finding a stable matching is a common equilibrium objective in this problem. Since market participants are usually uncertain of their preferences, a rich line of recent works study the online setting where one-side participants (players) learn their unknown preferences from iterative interactions with the other side (arms). Most previous works in this line are only able to derive theoretical guarantees for player-pessimal stable regret, which is defined compared with the players' least-preferred stable matching. However, under the pessimal stable matching, players only obtain the least reward among all stable matchings. To maximize players' profits, player-optimal stable matching would be the most desirable. Though \citet{basu21beyond} successfully bring an upper bound for player-optimal stable regret, their result can be exponentially large if players' preference gap is small. Whether a polynomial guarantee for this regret exists is a significant but still open problem. In this work, we provide a new algorithm named explore-then-Gale-Shapley (ETGS) and show that the optimal stable regret of each player can be upper bounded by $O(K\log T/\Delta^2)$ where $K$ is the number of arms, $T$ is the horizon and $\Delta$ is the players' minimum preference gap among the first $N+1$-ranked arms. This result significantly improves previous works which either have a weaker player-pessimal stable matching objective or apply only to markets with special assumptions. When the preferences of participants satisfy some special conditions, our regret upper bound also matches the previously derived lower bound.
Nonlinear Meta-Learning Can Guarantee Faster Rates
Authors: Dimitri Meunier, Zhu Li, Arthur Gretton, Samory Kpotufe
Date: 2023-07-20 00:00:00
Tasks: Meta-Learning, regression

Many recent theoretical works on \emph{meta-learning} aim to achieve guarantees in leveraging similar representational structures from related tasks towards simplifying a target task. The main aim of theoretical guarantees on the subject is to establish the extent to which convergence rates -- in learning a common representation -- \emph{may scale with the number $N$ of tasks} (as well as the number of samples per task). First steps in this setting demonstrate this property when both the shared representation amongst tasks, and task-specific regression functions, are linear. This linear setting readily reveals the benefits of aggregating tasks, e.g., via averaging arguments. In practice, however, the representation is often highly nonlinear, introducing nontrivial biases in each task that cannot easily be averaged out as in the linear case. In the present work, we derive theoretical guarantees for meta-learning with nonlinear representations. In particular, assuming the shared nonlinearity maps to an infinite dimensional reproducing kernel Hilbert space, we show that additional biases can be mitigated with careful regularization that leverages the smoothness of task-specific regression functions, yielding improved rates that scale with the number of tasks as desired.
Identifying Performance Issues in Cloud Service Systems Based on Relational-Temporal Features
Authors: Wenwei Gu, Jinyang Liu, Zhuangbin Chen, Jianping Zhang, Yuxin Su, Jiazhen Gu, Cong Feng, Zengyin Yang, Yongqiang Yang, Michael Lyu
Date: 2023-07-20 00:00:00
Tasks: Anomaly Detection, Graph Attention, Graph Neural Network

Cloud systems are susceptible to performance issues, which may cause service-level agreement violations and financial losses. In current practice, crucial metrics are monitored periodically to provide insight into the operational status of components. Identifying performance issues is often formulated as an anomaly detection problem, which is tackled by analyzing each metric independently. However, this approach overlooks the complex dependencies existing among cloud components. Some graph neural network-based methods take both temporal and relational information into account, however, the correlation violations in the metrics that serve as indicators of underlying performance issues are difficult for them to identify. Furthermore, a large volume of components in a cloud system results in a vast array of noisy metrics. This complexity renders it impractical for engineers to fully comprehend the correlations, making it challenging to identify performance issues accurately. To address these limitations, we propose Identifying Performance Issues based on Relational-Temporal Features (ISOLATE ), a learning-based approach that leverages both the relational and temporal features of metrics to identify performance issues. In particular, it adopts a graph neural network with attention to characterizing the relations among metrics and extracts long-term and multi-scale temporal patterns using a GRU and a convolution network, respectively. The learned graph attention weights can be further used to localize the correlation-violated metrics. Moreover, to relieve the impact of noisy data, ISOLATE utilizes a positive unlabeled learning strategy that tags pseudo-labels based on a small portion of confirmed negative examples. Extensive evaluation on both public and industrial datasets shows that ISOLATE outperforms all baseline models with 0.945 F1-score and 0.920 Hit rate@3.
Addressing caveats of neural persistence with deep graph persistence
Authors: Leander Girrbach, Anders Christensen, Ole Winther, Zeynep Akata, A. Sophia Koepke
Date: 2023-07-20 00:00:00
Tasks: Topological Data Analysis

Neural Persistence is a prominent measure for quantifying neural network complexity, proposed in the emerging field of topological data analysis in deep learning. In this work, however, we find both theoretically and empirically that the variance of network weights and spatial concentration of large weights are the main factors that impact neural persistence. Whilst this captures useful information for linear classifiers, we find that no relevant spatial structure is present in later layers of deep neural networks, making neural persistence roughly equivalent to the variance of weights. Additionally, the proposed averaging procedure across layers for deep neural networks does not consider interaction between layers. Based on our analysis, we propose an extension of the filtration underlying neural persistence to the whole neural network instead of single layers, which is equivalent to calculating neural persistence on one particular matrix. This yields our deep graph persistence measure, which implicitly incorporates persistent paths through the network and alleviates variance-related issues through standardisation. Code is available at https://github.com/ExplainableML/Deep-Graph-Persistence .
Spatial-Temporal Data Mining for Ocean Science: Data, Methodologies, and Opportunities
Authors: Hanchen Yang, Wengen Li, Shuyu Wang, Hui Li, Jihong Guan, Shuigeng Zhou, Jiannong Cao
Date: 2023-07-20 00:00:00
Tasks: Anomaly Detection, Event Detection, Survey

With the rapid amassing of spatial-temporal (ST) ocean data, many spatial-temporal data mining (STDM) studies have been conducted to address various oceanic issues, including climate forecasting and disaster warning. Compared with typical ST data (e.g., traffic data), ST ocean data is more complicated but with unique characteristics, e.g., diverse regionality and high sparsity. These characteristics make it difficult to design and train STDM models on ST ocean data. To the best of our knowledge, a comprehensive survey of existing studies remains missing in the literature, which hinders not only computer scientists from identifying the research issues in ocean data mining but also ocean scientists to apply advanced STDM techniques. In this paper, we provide a comprehensive survey of existing STDM studies for ocean science. Concretely, we first review the widely-used ST ocean datasets and highlight their unique characteristics. Then, typical ST ocean data quality enhancement techniques are explored. Next, we classify existing STDM studies in ocean science into four types of tasks, i.e., prediction, event detection, pattern mining, and anomaly detection, and elaborate on the techniques for these tasks. Finally, promising research opportunities are discussed. This survey can help scientists from both computer science and ocean science better understand the fundamental concepts, key techniques, and open challenges of STDM for ocean science.
Adversarial attacks for mixtures of classifiers
Authors: Lucas Gnecco Heredia, Benjamin Negrevergne, Yann Chevaleyre
Date: 2023-07-20 00:00:00

Mixtures of classifiers (a.k.a. randomized ensembles) have been proposed as a way to improve robustness against adversarial attacks. However, it has been shown that existing attacks are not well suited for this kind of classifiers. In this paper, we discuss the problem of attacking a mixture in a principled way and introduce two desirable properties of attacks based on a geometrical analysis of the problem (effectiveness and maximality). We then show that existing attacks do not meet both of these properties. Finally, we introduce a new attack called lattice climber attack with theoretical guarantees on the binary linear setting, and we demonstrate its performance by conducting experiments on synthetic and real datasets.
Assessing the Use of AutoML for Data-Driven Software Engineering
Authors: Fabio Calefato, Luigi Quaranta, Filippo Lanubile, Marcos Kalinowski
Date: 2023-07-20 00:00:00
Tasks: AutoML

Background. Due to the widespread adoption of Artificial Intelligence (AI) and Machine Learning (ML) for building software applications, companies are struggling to recruit employees with a deep understanding of such technologies. In this scenario, AutoML is soaring as a promising solution to fill the AI/ML skills gap since it promises to automate the building of end-to-end AI/ML pipelines that would normally be engineered by specialized team members. Aims. Despite the growing interest and high expectations, there is a dearth of information about the extent to which AutoML is currently adopted by teams developing AI/ML-enabled systems and how it is perceived by practitioners and researchers. Method. To fill these gaps, in this paper, we present a mixed-method study comprising a benchmark of 12 end-to-end AutoML tools on two SE datasets and a user survey with follow-up interviews to further our understanding of AutoML adoption and perception. Results. We found that AutoML solutions can generate models that outperform those trained and optimized by researchers to perform classification tasks in the SE domain. Also, our findings show that the currently available AutoML solutions do not live up to their names as they do not equally support automation across the stages of the ML development workflow and for all the team members. Conclusions. We derive insights to inform the SE research community on how AutoML can facilitate their activities and tool builders on how to design the next generation of AutoML technologies.
Music Genre Classification with ResNet and Bi-GRU Using Visual Spectrograms
Authors: Junfei Zhang
Date: 2023-07-20 00:00:00
Tasks: Classification, feature selection, Genre classification, Music Genre Classification, Music Recommendation, Recommendation Systems

Music recommendation systems have emerged as a vital component to enhance user experience and satisfaction for the music streaming services, which dominates music consumption. The key challenge in improving these recommender systems lies in comprehending the complexity of music data, specifically for the underpinning music genre classification. The limitations of manual genre classification have highlighted the need for a more advanced system, namely the Automatic Music Genre Classification (AMGC) system. While traditional machine learning techniques have shown potential in genre classification, they heavily rely on manually engineered features and feature selection, failing to capture the full complexity of music data. On the other hand, deep learning classification architectures like the traditional Convolutional Neural Networks (CNN) are effective in capturing the spatial hierarchies but struggle to capture the temporal dynamics inherent in music data. To address these challenges, this study proposes a novel approach using visual spectrograms as input, and propose a hybrid model that combines the strength of the Residual neural Network (ResNet) and the Gated Recurrent Unit (GRU). This model is designed to provide a more comprehensive analysis of music data, offering the potential to improve the music recommender systems through achieving a more comprehensive analysis of music data and hence potentially more accurate genre classification.
Mitigating Voter Attribute Bias for Fair Opinion Aggregation
Authors: Ryosuke Ueda, Koh Takeuchi, Hisashi Kashima
Date: 2023-07-20 00:00:00
Tasks: Attribute, Decision Making, Fairness

The aggregation of multiple opinions plays a crucial role in decision-making, such as in hiring and loan review, and in labeling data for supervised learning. Although majority voting and existing opinion aggregation models are effective for simple tasks, they are inappropriate for tasks without objectively true labels in which disagreements may occur. In particular, when voter attributes such as gender or race introduce bias into opinions, the aggregation results may vary depending on the composition of voter attributes. A balanced group of voters is desirable for fair aggregation results but may be difficult to prepare. In this study, we consider methods to achieve fair opinion aggregation based on voter attributes and evaluate the fairness of the aggregated results. To this end, we consider an approach that combines opinion aggregation models such as majority voting and the Dawid and Skene model (D&S model) with fairness options such as sample weighting. To evaluate the fairness of opinion aggregation, probabilistic soft labels are preferred over discrete class labels. First, we address the problem of soft label estimation without considering voter attributes and identify some issues with the D&S model. To address these limitations, we propose a new Soft D&S model with improved accuracy in estimating soft labels. Moreover, we evaluated the fairness of an opinion aggregation model, including Soft D&S, in combination with different fairness options using synthetic and semi-synthetic data. The experimental results suggest that the combination of Soft D&S and data splitting as a fairness option is effective for dense data, whereas weighted majority voting is effective for sparse data. These findings should prove particularly valuable in supporting decision-making by human and machine-learning models with balanced opinion aggregation.
Long-Tail Theory under Gaussian Mixtures
Authors: Arman Bolatov, Maxat Tezekbayev, Igor Melnykov, Artur Pak, Vassilina Nikoulina, Zhenisbek Assylbekov
Date: 2023-07-20 00:00:00
Tasks: Memorization

We suggest a simple Gaussian mixture model for data generation that complies with Feldman's long tail theory (2020). We demonstrate that a linear classifier cannot decrease the generalization error below a certain level in the proposed model, whereas a nonlinear classifier with a memorization capacity can. This confirms that for long-tailed distributions, rare training examples must be considered for optimal generalization to new data. Finally, we show that the performance gap between linear and nonlinear models can be lessened as the tail becomes shorter in the subpopulation frequency distribution, as confirmed by experiments on synthetic and real data.
Differences Between Hard and Noisy-labeled Samples: An Empirical Study
Authors: Mahsa Forouzesh, Patrick Thiran
Date: 2023-07-20 00:00:00

Extracting noisy or incorrectly labeled samples from a labeled dataset with hard/difficult samples is an important yet under-explored topic. Two general and often independent lines of work exist, one focuses on addressing noisy labels, and another deals with hard samples. However, when both types of data are present, most existing methods treat them equally, which results in a decline in the overall performance of the model. In this paper, we first design various synthetic datasets with custom hardness and noisiness levels for different samples. Our proposed systematic empirical study enables us to better understand the similarities and more importantly the differences between hard-to-learn samples and incorrectly-labeled samples. These controlled experiments pave the way for the development of methods that distinguish between hard and noisy samples. Through our study, we introduce a simple yet effective metric that filters out noisy-labeled samples while keeping the hard samples. We study various data partitioning methods in the presence of label noise and observe that filtering out noisy samples from hard samples with this proposed metric results in the best datasets as evidenced by the high test accuracy achieved after models are trained on the filtered datasets. We demonstrate this for both our created synthetic datasets and for datasets with real-world label noise. Furthermore, our proposed data partitioning method significantly outperforms other methods when employed within a semi-supervised learning framework.