pwc-archive/papers-with-abstracts huggingface dataset:
Understanding the Generalization Ability of Deep Learning Algorithms: A Kernelized Renyi's Entropy Perspective
Authors: Yuxin Dong, Tieliang Gong, Hong Chen, Chen Li
Date: 2023-05-02 00:00:00

Recently, information theoretic analysis has become a popular framework for understanding the generalization behavior of deep neural networks. It allows a direct analysis for stochastic gradient/Langevin descent (SGD/SGLD) learning algorithms without strong assumptions such as Lipschitz or convexity conditions. However, the current generalization error bounds within this framework are still far from optimal, while substantial improvements on these bounds are quite challenging due to the intractability of high-dimensional information quantities. To address this issue, we first propose a novel information theoretical measure: kernelized Renyi's entropy, by utilizing operator representation in Hilbert space. It inherits the properties of Shannon's entropy and can be effectively calculated via simple random sampling, while remaining independent of the input dimension. We then establish the generalization error bounds for SGD/SGLD under kernelized Renyi's entropy, where the mutual information quantities can be directly calculated, enabling evaluation of the tightness of each intermediate step. We show that our information-theoretical bounds depend on the statistics of the stochastic gradients evaluated along with the iterates, and are rigorously tighter than the current state-of-the-art (SOTA) results. The theoretical findings are also supported by large-scale empirical studies1.
Geometric Latent Diffusion Models for 3D Molecule Generation
Authors: Minkai Xu, Alexander Powers, Ron Dror, Stefano Ermon, Jure Leskovec
Date: 2023-05-02 00:00:00
Tasks: 3D Molecule Generation, Unconditional Molecule Generation, valid

Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design. Inspired by the recent huge success of Stable (latent) Diffusion models, we propose a novel and principled method for 3D molecule generation named Geometric Latent Diffusion Models (GeoLDM). GeoLDM is the first latent DM model for the molecular geometry domain, composed of autoencoders encoding structures into continuous latent codes and DMs operating in the latent space. Our key innovation is that for modeling the 3D molecular geometries, we capture its critical roto-translational equivariance constraints by building a point-structured latent space with both invariant scalars and equivariant tensors. Extensive experiments demonstrate that GeoLDM can consistently achieve better performance on multiple molecule generation benchmarks, with up to 7\% improvement for the valid percentage of large biomolecules. Results also demonstrate GeoLDM's higher capacity for controllable generation thanks to the latent modeling. Code is provided at \url{https://github.com/MinkaiXu/GeoLDM}.
PGrad: Learning Principal Gradients For Domain Generalization
Authors: Zhe Wang, Jake Grigsby, Yanjun Qi
Date: 2023-05-02 00:00:00
Tasks: Domain Generalization

Machine learning models fail to perform when facing out-of-distribution (OOD) domains, a challenging task known as domain generalization (DG). In this work, we develop a novel DG training strategy, we call PGrad, to learn a robust gradient direction, improving models' generalization ability on unseen domains. The proposed gradient aggregates the principal directions of a sampled roll-out optimization trajectory that measures the training dynamics across all training domains. PGrad's gradient design forces the DG training to ignore domain-dependent noise signals and updates all training domains with a robust direction covering main components of parameter dynamics. We further improve PGrad via bijection-based computational refinement and directional plus length-based calibrations. Our theoretical proof connects PGrad to the spectral analysis of Hessian in training neural networks. Experiments on DomainBed and WILDS benchmarks demonstrate that our approach effectively enables robust DG optimization and leads to smoothly decreased loss curves. Empirically, PGrad achieves competitive results across seven datasets, demonstrating its efficacy across both synthetic and real-world distributional shifts. Code is available at https://github.com/QData/PGrad.
Leveraging Language Representation for Material Recommendation, Ranking, and Exploration
Authors: Jiaxing Qu, Yuxuan Richard Xie, Kamil M. Ciesielski, Claire E. Porter, Eric S. Toberer, Elif Ertekin
Date: 2023-05-01 00:00:00
Tasks: Multi-Task Learning

Data-driven approaches for material discovery and design have been accelerated by emerging efforts in machine learning. However, general representations of crystals to explore the vast material search space remain limited. We introduce a material discovery framework that uses natural language embeddings derived from language models as representations of compositional and structural features. The discovery framework consists of a joint scheme that first recalls relevant candidates, and next ranks the candidates based on multiple target properties. The contextual knowledge encoded in language representations conveys information about material properties and structures, enabling both representational similarity analysis for recall, and multi-task learning to share information across related properties. By applying the framework to thermoelectrics, we demonstrate diversified recommendations of prototype structures and identify under-studied high-performance material spaces. The recommended materials are corroborated by first-principles calculations and experiments, revealing novel materials with potential high performance. Our framework provides a task-agnostic means for effective material recommendation and can be applied to various material systems.
Logion: Machine Learning for Greek Philology
Authors: Charlie Cowen-Breen, Creston Brooks, Johannes Haubold, Barbara Graziosi
Date: 2023-05-01 00:00:00

This paper presents machine-learning methods to address various problems in Greek philology. After training a BERT model on the largest premodern Greek dataset used for this purpose to date, we identify and correct previously undetected errors made by scribes in the process of textual transmission, in what is, to our knowledge, the first successful identification of such errors via machine learning. Additionally, we demonstrate the model's capacity to fill gaps caused by material deterioration of premodern manuscripts and compare the model's performance to that of a domain expert. We find that best performance is achieved when the domain expert is provided with model suggestions for inspiration. With such human-computer collaborations in mind, we explore the model's interpretability and find that certain attention heads appear to encode select grammatical features of premodern Greek.
Performative Prediction with Bandit Feedback: Learning through Reparameterization
Authors: Yatong Chen, Wei Tang, Chien-Ju Ho, Yang Liu
Date: 2023-05-01 00:00:00
Tasks: Prediction, Recommendation Systems

Performative prediction, as introduced by Perdomo et al, is a framework for studying social prediction in which the data distribution itself changes in response to the deployment of a model. Existing work in this field usually hinges on three assumptions that are easily violated in practice: that the performative risk is convex over the deployed model, that the mapping from the model to the data distribution is known to the model designer in advance, and the first-order information of the performative risk is available. In this paper, we initiate the study of performative prediction problems that do not require these assumptions. Specifically, we develop a reparameterization framework that reparametrizes the performative prediction objective as a function of the induced data distribution. We then develop a two-level zeroth-order optimization procedure, where the first level performs iterative optimization on the distribution parameter space, and the second level learns the model that induces a particular target distribution at each iteration. Under mild conditions, this reparameterization allows us to transform the non-convex objective into a convex one and achieve provable regret guarantees. In particular, we provide a regret bound that is sublinear in the total number of performative samples taken and is only polynomial in the dimension of the model parameter.
Autoencoders for discovering manifold dimension and coordinates in data from complex dynamical systems
Authors: Kevin Zeng, Carlos E. Pérez De Jesús, Andrew J. Fox, Michael D. Graham
Date: 2023-05-01 00:00:00

While many phenomena in physics and engineering are formally high-dimensional, their long-time dynamics often live on a lower-dimensional manifold. The present work introduces an autoencoder framework that combines implicit regularization with internal linear layers and $L_2$ regularization (weight decay) to automatically estimate the underlying dimensionality of a data set, produce an orthogonal manifold coordinate system, and provide the mapping functions between the ambient space and manifold space, allowing for out-of-sample projections. We validate our framework's ability to estimate the manifold dimension for a series of datasets from dynamical systems of varying complexities and compare to other state-of-the-art estimators. We analyze the training dynamics of the network to glean insight into the mechanism of low-rank learning and find that collectively each of the implicit regularizing layers compound the low-rank representation and even self-correct during training. Analysis of gradient descent dynamics for this architecture in the linear case reveals the role of the internal linear layers in leading to faster decay of a "collective weight variable" incorporating all layers, and the role of weight decay in breaking degeneracies and thus driving convergence along directions in which no decay would occur in its absence. We show that this framework can be naturally extended for applications of state-space modeling and forecasting by generating a data-driven dynamic model of a spatiotemporally chaotic partial differential equation using only the manifold coordinates. Finally, we demonstrate that our framework is robust to hyperparameter choices.
Contextual Multilingual Spellchecker for User Queries
Authors: Sanat Sharma, Josep Valls-Vargas, Tracy Holloway King, Francois Guerin, Chirag Arora
Date: 2023-05-01 00:00:00

Spellchecking is one of the most fundamental and widely used search features. Correcting incorrectly spelled user queries not only enhances the user experience but is expected by the user. However, most widely available spellchecking solutions are either lower accuracy than state-of-the-art solutions or too slow to be used for search use cases where latency is a key requirement. Furthermore, most innovative recent architectures focus on English and are not trained in a multilingual fashion and are trained for spell correction in longer text, which is a different paradigm from spell correction for user queries, where context is sparse (most queries are 1-2 words long). Finally, since most enterprises have unique vocabularies such as product names, off-the-shelf spelling solutions fall short of users' needs. In this work, we build a multilingual spellchecker that is extremely fast and scalable and that adapts its vocabulary and hence speller output based on a specific product's needs. Furthermore, our speller out-performs general purpose spellers by a wide margin on in-domain datasets. Our multilingual speller is used in search in Adobe products, powering autocomplete in various applications.
Personalized Federated Learning under Mixture of Distributions
Authors: Yue Wu, Shuaicheng Zhang, Wenchao Yu, Yanchi Liu, Quanquan Gu, Dawei Zhou, Haifeng Chen, Wei Cheng
Date: 2023-05-01 00:00:00
Tasks: Federated Learning, Personalized Federated Learning, Uncertainty Quantification

The recent trend towards Personalized Federated Learning (PFL) has garnered significant attention as it allows for the training of models that are tailored to each client while maintaining data privacy. However, current PFL techniques primarily focus on modeling the conditional distribution heterogeneity (i.e. concept shift), which can result in suboptimal performance when the distribution of input data across clients diverges (i.e. covariate shift). Additionally, these techniques often lack the ability to adapt to unseen data, further limiting their effectiveness in real-world scenarios. To address these limitations, we propose a novel approach, FedGMM, which utilizes Gaussian mixture models (GMM) to effectively fit the input data distributions across diverse clients. The model parameters are estimated by maximum likelihood estimation utilizing a federated Expectation-Maximization algorithm, which is solved in closed form and does not assume gradient similarity. Furthermore, FedGMM possesses an additional advantage of adapting to new clients with minimal overhead, and it also enables uncertainty quantification. Empirical evaluations on synthetic and benchmark datasets demonstrate the superior performance of our method in both PFL classification and novel sample detection.
LooPy: A Research-Friendly Mix Framework for Music Information Retrieval on Electronic Dance Music
Authors: Xinyu Li
Date: 2023-05-01 00:00:00
Tasks: Audio Generation, Information Retrieval, Music Generation, Music Information Retrieval, Retrieval

Music information retrieval (MIR) has gone through an explosive development with the advancement of deep learning in recent years. However, music genres like electronic dance music (EDM) has always been relatively less investigated compared to others. Considering its wide range of applications, we present a Python package for automated EDM audio generation as an infrastructure for MIR for EDM songs, to mitigate the difficulty of acquiring labelled data. It is a convenient tool that could be easily concatenated to the end of many symbolic music generation pipelines. Inside this package, we provide a framework to build professional-level templates that could render a well-produced track from specified melody and chords, or produce massive tracks given only a specific key by our probabilistic symbolic melody generator. Experiments show that our mixes could achieve the same quality of the original reference songs produced by world-famous artists, with respect to both subjective and objective criteria. Our code is accessible in this repository: https://github.com/Gariscat/loopy and the official site of the project is also online https://loopy4edm.com .
SafeWebUH at SemEval-2023 Task 11: Learning Annotator Disagreement in Derogatory Text: Comparison of Direct Training vs Aggregation
Authors: Sadat Shahriar, Thamar Solorio
Date: 2023-05-01 00:00:00

Subjectivity and difference of opinion are key social phenomena, and it is crucial to take these into account in the annotation and detection process of derogatory textual content. In this paper, we use four datasets provided by SemEval-2023 Task 11 and fine-tune a BERT model to capture the disagreement in the annotation. We find individual annotator modeling and aggregation lowers the Cross-Entropy score by an average of 0.21, compared to the direct training on the soft labels. Our findings further demonstrate that annotator metadata contributes to the average 0.029 reduction in the Cross-Entropy score.
Company classification using zero-shot learning
Authors: Maryan Rizinski, Andrej Jankov, Vignesh Sankaradas, Eugene Pinsky, Igor Miskovski, Dimitar Trajanov
Date: 2023-05-01 00:00:00
Tasks: Classification, named-entity-recognition, Named Entity Recognition, Sentiment Analysis, text-classification, Text Classification, Zero-Shot Learning

In recent years, natural language processing (NLP) has become increasingly important in a variety of business applications, including sentiment analysis, text classification, and named entity recognition. In this paper, we propose an approach for company classification using NLP and zero-shot learning. Our method utilizes pre-trained transformer models to extract features from company descriptions, and then applies zero-shot learning to classify companies into relevant categories without the need for specific training data for each category. We evaluate our approach on a dataset obtained through the Wharton Research Data Services (WRDS), which comprises textual descriptions of publicly traded companies. We demonstrate that the approach can streamline the process of company classification, thereby reducing the time and resources required in traditional approaches such as the Global Industry Classification Standard (GICS). The results show that this method has potential for automation of company classification, making it a promising avenue for future research in this area.
Deception Detection with Feature-Augmentation by soft Domain Transfer
Authors: Sadat Shahriar, Arjun Mukherjee, Omprakash Gnawali
Date: 2023-05-01 00:00:00
Tasks: Deception Detection, Transfer Learning

In this era of information explosion, deceivers use different domains or mediums of information to exploit the users, such as News, Emails, and Tweets. Although numerous research has been done to detect deception in all these domains, information shortage in a new event necessitates these domains to associate with each other to battle deception. To form this association, we propose a feature augmentation method by harnessing the intermediate layer representation of neural models. Our approaches provide an improvement over the self-domain baseline models by up to 6.60%. We find Tweets to be the most helpful information provider for Fake News and Phishing Email detection, whereas News helps most in Tweet Rumor detection. Our analysis provides a useful insight for domain knowledge transfer which can help build a stronger deception detection system than the existing literature.
Towards a Phenomenological Understanding of Neural Networks: Data
Authors: Samuel Tovey, Sven Krippendorf, Konstantin Nikolaou, Christian Holm
Date: 2023-05-01 00:00:00

A theory of neural networks (NNs) built upon collective variables would provide scientists with the tools to better understand the learning process at every stage. In this work, we introduce two such variables, the entropy and the trace of the empirical neural tangent kernel (NTK) built on the training data passed to the model. We empirically analyze the NN performance in the context of these variables and find that there exists correlation between the starting entropy, the trace of the NTK, and the generalization of the model computed after training is complete. This framework is then applied to the problem of optimal data selection for the training of NNs. To this end, random network distillation (RND) is used as a means of selecting training data which is then compared with random selection of data. It is shown that not only does RND select data-sets capable of outperforming random selection, but that the collective variables associated with the RND data-sets are larger than those of the randomly selected sets. The results of this investigation provide a stable ground from which the selection of data for NN training can be driven by this phenomenological framework.
A novel algorithm can generate data to train machine learning models in conditions of extreme scarcity of real world data
Authors: Olivier Niel
Date: 2023-05-01 00:00:00
Tasks: Diagnostic

Training machine learning models requires large datasets. However, collecting, curating, and operating large and complex sets of real world data poses problems of costs, ethical and legal issues, and data availability. Here we propose a novel algorithm to generate large artificial datasets to train machine learning models in conditions of extreme scarcity of real world data. The algorithm is based on a genetic algorithm, which mutates randomly generated datasets subsequently used for training a neural network. After training, the performance of the neural network on a batch of real world data is considered a surrogate for the fitness of the generated dataset used for its training. As selection pressure is applied to the population of generated datasets, unfit individuals are discarded, and the fitness of the fittest individuals increases through generations. The performance of the data generation algorithm was measured on the Iris dataset and on the Breast Cancer Wisconsin diagnostic dataset. In conditions of real world data abundance, mean accuracy of machine learning models trained on generated data was comparable to mean accuracy of models trained on real world data (0.956 in both cases on the Iris dataset, p = 0.6996, and 0.9377 versus 0.9472 on the Breast Cancer dataset, p = 0.1189). In conditions of simulated extreme scarcity of real world data, mean accuracy of machine learning models trained on generated data was significantly higher than mean accuracy of comparable models trained on scarce real world data (0.9533 versus 0.9067 on the Iris dataset, p < 0.0001, and 0.8692 versus 0.7701 on the Breast Cancer dataset, p = 0.0091). In conclusion, this novel algorithm can generate large artificial datasets to train machine learning models, in conditions of extreme scarcity of real world data, or when cost or data sensitivity prevent the collection of large real world datasets.
Efficient Sensitivity Analysis for Parametric Robust Markov Chains
Authors: Thom Badings, Sebastian Junges, Ahmadreza Marandi, Ufuk Topcu, Nils Jansen
Date: 2023-05-01 00:00:00
Tasks: Sensitivity

We provide a novel method for sensitivity analysis of parametric robust Markov chains. These models incorporate parameters and sets of probability distributions to alleviate the often unrealistic assumption that precise probabilities are available. We measure sensitivity in terms of partial derivatives with respect to the uncertain transition probabilities regarding measures such as the expected reward. As our main contribution, we present an efficient method to compute these partial derivatives. To scale our approach to models with thousands of parameters, we present an extension of this method that selects the subset of $k$ parameters with the highest partial derivative. Our methods are based on linear programming and differentiating these programs around a given value for the parameters. The experiments show the applicability of our approach on models with over a million states and thousands of parameters. Moreover, we embed the results within an iterative learning scheme that profits from having access to a dedicated sensitivity analysis.