pwc-archive/papers-with-abstracts huggingface dataset:
An Information-Theoretic Framework for Out-of-Distribution Generalization with Applications to Stochastic Gradient Langevin Dynamics
Authors: Wenliang Liu, Guanding Yu, Lele Wang, Renjie Liao
Date: 2024-03-29 00:00:00
Tasks: Generalization Bounds, Out-of-Distribution Generalization

We study the Out-of-Distribution (OOD) generalization in machine learning and propose a general framework that establishes information-theoretic generalization bounds. Our framework interpolates freely between Integral Probability Metric (IPM) and $f$-divergence, which naturally recovers some known results (including Wasserstein- and KL-bounds), as well as yields new generalization bounds. Additionally, we show that our framework admits an optimal transport interpretation. When evaluated in two concrete examples, the proposed bounds either strictly improve upon existing bounds in some cases or match the best existing OOD generalization bounds. Moreover, by focusing on $f$-divergence and combining it with the Conditional Mutual Information (CMI) methods, we derive a family of CMI-based generalization bounds, which include the state-of-the-art ICIMI bound as a special instance. Finally, leveraging these findings, we analyze the generalization of the Stochastic Gradient Langevin Dynamics (SGLD) algorithm, showing that our derived generalization bounds outperform existing information-theoretic generalization bounds in certain scenarios.
Jamba: A Hybrid Transformer-Mamba Language Model
Authors: Opher Lieber, Barak Lenz, Hofit Bata, Gal Cohen, Jhonathan Osin, Itay Dalmedigos, Erez Safahi, Shaked Meirom, Yonatan Belinkov, Shai Shalev-Shwartz, Omri Abend, Raz Alon, Tomer Asida, Amir Bergman, Roman Glozman, Michael Gokhman, Avashalom Manevich, Nir Ratner, Noam Rozen, Erez Shwartz, Mor Zusman, Yoav Shoham
Date: 2024-03-28 00:00:00
Tasks: GPU, Language Modeling, Language Modelling, Large Language Model, Mamba, Mixture-of-Experts, model

We present Jamba, a new base large language model based on a novel hybrid Transformer-Mamba mixture-of-experts (MoE) architecture. Specifically, Jamba interleaves blocks of Transformer and Mamba layers, enjoying the benefits of both model families. MoE is added in some of these layers to increase model capacity while keeping active parameter usage manageable. This flexible architecture allows resource- and objective-specific configurations. In the particular configuration we have implemented, we end up with a powerful model that fits in a single 80GB GPU. Built at large scale, Jamba provides high throughput and small memory footprint compared to vanilla Transformers, and at the same time state-of-the-art performance on standard language model benchmarks and long-context evaluations. Remarkably, the model presents strong results for up to 256K tokens context length. We study various architectural decisions, such as how to combine Transformer and Mamba layers, and how to mix experts, and show that some of them are crucial in large scale modeling. We also describe several interesting properties of these architectures which the training and evaluation of Jamba have revealed, and plan to release checkpoints from various ablation runs, to encourage further exploration of this novel architecture. We make the weights of our implementation of Jamba publicly available under a permissive license.
A Review of Graph Neural Networks in Epidemic Modeling
Authors: Zewen Liu, Guancheng Wan, B. Aditya Prakash, Max S. Y. Lau, Wei Jin
Date: 2024-03-28 00:00:00
Tasks: Epidemiology

Since the onset of the COVID-19 pandemic, there has been a growing interest in studying epidemiological models. Traditional mechanistic models mathematically describe the transmission mechanisms of infectious diseases. However, they often suffer from limitations of oversimplified or fixed assumptions, which could cause sub-optimal predictive power and inefficiency in capturing complex relation information. Consequently, Graph Neural Networks(GNNs) have emerged as a progressively popular tool in epidemic research. In this paper, we endeavor to furnish a comprehensive review of GNNs in epidemic tasks and highlight potential future directions. To accomplish this objective, we introduce hierarchical taxonomies for both epidemic tasks and methodologies, offering a trajectory of development within this domain. For epidemic tasks, we establish a taxonomy akin to those typically employed within the epidemic domain. For methodology, we categorize existing work into Neural Models and Hybrid Models. Following this, we perform an exhaustive and systematic examination of the methodologies, encompassing both the tasks and their technical details. Furthermore, we discuss the limitations of existing methods from diverse perspectives and systematically propose future research directions. This survey aims to bridge literature gaps and promote the progression of this promising field, with a list of relevant papers at https://github.com/Emory-Melody/awesome-epidemic-modeling-papers. We hope that it will facilitate synergies between the communities of GNNs and epidemiology, and contribute to their collective progress.
Localizing Paragraph Memorization in Language Models
Authors: Niklas Stoehr, Mitchell Gordon, Chiyuan Zhang, Owen Lewis
Date: 2024-03-28 00:00:00
Tasks: Language Modeling, Language Modelling, Memorization

Can we localize the weights and mechanisms used by a language model to memorize and recite entire paragraphs of its training data? In this paper, we show that while memorization is spread across multiple layers and model components, gradients of memorized paragraphs have a distinguishable spatial pattern, being larger in lower model layers than gradients of non-memorized examples. Moreover, the memorized examples can be unlearned by fine-tuning only the high-gradient weights. We localize a low-layer attention head that appears to be especially involved in paragraph memorization. This head is predominantly focusing its attention on distinctive, rare tokens that are least frequent in a corpus-level unigram distribution. Next, we study how localized memorization is across the tokens in the prefix by perturbing tokens and measuring the caused change in the decoding. A few distinctive tokens early in a prefix can often corrupt the entire continuation. Overall, memorized continuations are not only harder to unlearn, but also to corrupt than non-memorized ones.
Biased Over-the-Air Federated Learning under Wireless Heterogeneity
Authors: Muhammad Faraz Ul Abrar, Nicolò Michelusi
Date: 2024-03-28 00:00:00
Tasks: Federated Learning

Recently, Over-the-Air (OTA) computation has emerged as a promising federated learning (FL) paradigm that leverages the waveform superposition properties of the wireless channel to realize fast model updates. Prior work focused on the OTA device ``pre-scaler" design under \emph{homogeneous} wireless conditions, in which devices experience the same average path loss, resulting in zero-bias solutions. Yet, zero-bias designs are limited by the device with the worst average path loss and hence may perform poorly in \emph{heterogeneous} wireless settings. In this scenario, there may be a benefit in designing \emph{biased} solutions, in exchange for a lower variance in the model updates. To optimize this trade-off, we study the design of OTA device pre-scalers by focusing on the OTA-FL convergence. We derive an upper bound on the model ``optimality error", which explicitly captures the effect of bias and variance in terms of the choice of the pre-scalers. Based on this bound, we identify two solutions of interest: minimum noise variance, and minimum noise variance zero-bias solutions. Numerical evaluations show that using OTA device pre-scalers that minimize the variance of FL updates, while allowing a small bias, can provide high gains over existing schemes.
Generalized Gradient Descent is a Hypergraph Functor
Authors: Tyler Hanks, Matthew Klawonn, James Fairbanks
Date: 2024-03-28 00:00:00
Tasks: Distributed Optimization

Cartesian reverse derivative categories (CRDCs) provide an axiomatic generalization of the reverse derivative, which allows generalized analogues of classic optimization algorithms such as gradient descent to be applied to a broad class of problems. In this paper, we show that generalized gradient descent with respect to a given CRDC induces a hypergraph functor from a hypergraph category of optimization problems to a hypergraph category of dynamical systems. The domain of this functor consists of objective functions that are 1) general in the sense that they are defined with respect to an arbitrary CRDC, and 2) open in that they are decorated spans that can be composed with other such objective functions via variable sharing. The codomain is specified analogously as a category of general and open dynamical systems for the underlying CRDC. We describe how the hypergraph functor induces a distributed optimization algorithm for arbitrary composite problems specified in the domain. To illustrate the kinds of problems our framework can model, we show that parameter sharing models in multitask learning, a prevalent machine learning paradigm, yield a composite optimization problem for a given choice of CRDC. We then apply the gradient descent functor to this composite problem and describe the resulting distributed gradient descent algorithm for training parameter sharing models.
Expanding Chemical Representation with k-mers and Fragment-based Fingerprints for Molecular Fingerprinting
Authors: Sarwan Ali, Prakash Chourasia, Murray Patterson
Date: 2024-03-28 00:00:00
Tasks: Drug Discovery

This study introduces a novel approach, combining substruct counting, $k$-mers, and Daylight-like fingerprints, to expand the representation of chemical structures in SMILES strings. The integrated method generates comprehensive molecular embeddings that enhance discriminative power and information content. Experimental evaluations demonstrate its superiority over traditional Morgan fingerprinting, MACCS, and Daylight fingerprint alone, improving chemoinformatics tasks such as drug classification. The proposed method offers a more informative representation of chemical structures, advancing molecular similarity analysis and facilitating applications in molecular design and drug discovery. It presents a promising avenue for molecular structure analysis and design, with significant potential for practical implementation.
The State of Lithium-Ion Battery Health Prognostics in the CPS Era
Authors: Gaurav Shinde, Rohan Mohapatra, Pooja Krishan, Harish Garg, Srikanth Prabhu, Sanchari Das, Mohammad Masum, Saptarshi Sengupta
Date: 2024-03-28 00:00:00
Tasks: Management

Lithium-ion batteries (Li-ion) have revolutionized energy storage technology, becoming integral to our daily lives by powering a diverse range of devices and applications. Their high energy density, fast power response, recyclability, and mobility advantages have made them the preferred choice for numerous sectors. This paper explores the seamless integration of Prognostics and Health Management within batteries, presenting a multidisciplinary approach that enhances the reliability, safety, and performance of these powerhouses. Remaining useful life (RUL), a critical concept in prognostics, is examined in depth, emphasizing its role in predicting component failure before it occurs. The paper reviews various RUL prediction methods, from traditional models to cutting-edge data-driven techniques. Furthermore, it highlights the paradigm shift toward deep learning architectures within the field of Li-ion battery health prognostics, elucidating the pivotal role of deep learning in addressing battery system complexities. Practical applications of PHM across industries are also explored, offering readers insights into real-world implementations.This paper serves as a comprehensive guide, catering to both researchers and practitioners in the field of Li-ion battery PHM.
Feature-Based Echo-State Networks: A Step Towards Interpretability and Minimalism in Reservoir Computer
Authors: Debdipta Goswami
Date: 2024-03-28 00:00:00
Tasks: Time Series, Time Series Prediction

This paper proposes a novel and interpretable recurrent neural-network structure using the echo-state network (ESN) paradigm for time-series prediction. While the traditional ESNs perform well for dynamical systems prediction, it needs a large dynamic reservoir with increased computational complexity. It also lacks interpretability to discern contributions from different input combinations to the output. Here, a systematic reservoir architecture is developed using smaller parallel reservoirs driven by different input combinations, known as features, and then they are nonlinearly combined to produce the output. The resultant feature-based ESN (Feat-ESN) outperforms the traditional single-reservoir ESN with less reservoir nodes. The predictive capability of the proposed architecture is demonstrated on three systems: two synthetic datasets from chaotic dynamical systems and a set of real-time traffic data.
AlloyBERT: Alloy Property Prediction with Large Language Models
Authors: Akshat Chaudhari, Chakradhar Guntuboina, Hongshuo Huang, Amir Barati Farimani
Date: 2024-03-28 00:00:00
Tasks: Prediction, Property Prediction

The pursuit of novel alloys tailored to specific requirements poses significant challenges for researchers in the field. This underscores the importance of developing predictive techniques for essential physical properties of alloys based on their chemical composition and processing parameters. This study introduces AlloyBERT, a transformer encoder-based model designed to predict properties such as elastic modulus and yield strength of alloys using textual inputs. Leveraging the pre-trained RoBERTa encoder model as its foundation, AlloyBERT employs self-attention mechanisms to establish meaningful relationships between words, enabling it to interpret human-readable input and predict target alloy properties. By combining a tokenizer trained on our textual data and a RoBERTa encoder pre-trained and fine-tuned for this specific task, we achieved a mean squared error (MSE) of 0.00015 on the Multi Principal Elemental Alloys (MPEA) data set and 0.00611 on the Refractory Alloy Yield Strength (RAYS) dataset. This surpasses the performance of shallow models, which achieved a best-case MSE of 0.00025 and 0.0076 on the MPEA and RAYS datasets respectively. Our results highlight the potential of language models in material science and establish a foundational framework for text-based prediction of alloy properties that does not rely on complex underlying representations, calculations, or simulations.
Reinforcement Learning in Agent-Based Market Simulation: Unveiling Realistic Stylized Facts and Behavior
Authors: Zhiyuan Yao, Zheng Li, Matthew Thomas, Ionut Florescu
Date: 2024-03-28 00:00:00
Tasks: Reinforcement Learning (RL)

Investors and regulators can greatly benefit from a realistic market simulator that enables them to anticipate the consequences of their decisions in real markets. However, traditional rule-based market simulators often fall short in accurately capturing the dynamic behavior of market participants, particularly in response to external market impact events or changes in the behavior of other participants. In this study, we explore an agent-based simulation framework employing reinforcement learning (RL) agents. We present the implementation details of these RL agents and demonstrate that the simulated market exhibits realistic stylized facts observed in real-world markets. Furthermore, we investigate the behavior of RL agents when confronted with external market impacts, such as a flash crash. Our findings shed light on the effectiveness and adaptability of RL-based agents within the simulation, offering insights into their response to significant market events.
EmoScan: Automatic Screening of Depression Symptoms in Romanized Sinhala Tweets
Authors: Jayathi Hewapathirana, Deshan Sumanathilaka
Date: 2024-03-28 00:00:00

This work explores the utilization of Romanized Sinhala social media data to identify individuals at risk of depression. A machine learning-based framework is presented for the automatic screening of depression symptoms by analyzing language patterns, sentiment, and behavioural cues within a comprehensive dataset of social media posts. The research has been carried out to compare the suitability of Neural Networks over the classical machine learning techniques. The proposed Neural Network with an attention layer which is capable of handling long sequence data, attains a remarkable accuracy of 93.25% in detecting depression symptoms, surpassing current state-of-the-art methods. These findings underscore the efficacy of this approach in pinpointing individuals in need of proactive interventions and support. Mental health professionals, policymakers, and social media companies can gain valuable insights through the proposed model. Leveraging natural language processing techniques and machine learning algorithms, this work offers a promising pathway for mental health screening in the digital era. By harnessing the potential of social media data, the framework introduces a proactive method for recognizing and assisting individuals at risk of depression. In conclusion, this research contributes to the advancement of proactive interventions and support systems for mental health, thereby influencing both research and practical applications in the field.
Meta-Learning with Generalized Ridge Regression: High-dimensional Asymptotics, Optimality and Hyper-covariance Estimation
Authors: Yanhao Jin, Krishnakumar Balasubramanian, Debashis Paul
Date: 2024-03-27 00:00:00
Tasks: Meta-Learning, regression, Riemannian optimization

Meta-learning involves training models on a variety of training tasks in a way that enables them to generalize well on new, unseen test tasks. In this work, we consider meta-learning within the framework of high-dimensional multivariate random-effects linear models and study generalized ridge-regression based predictions. The statistical intuition of using generalized ridge regression in this setting is that the covariance structure of the random regression coefficients could be leveraged to make better predictions on new tasks. Accordingly, we first characterize the precise asymptotic behavior of the predictive risk for a new test task when the data dimension grows proportionally to the number of samples per task. We next show that this predictive risk is optimal when the weight matrix in generalized ridge regression is chosen to be the inverse of the covariance matrix of random coefficients. Finally, we propose and analyze an estimator of the inverse covariance matrix of random regression coefficients based on data from the training tasks. As opposed to intractable MLE-type estimators, the proposed estimators could be computed efficiently as they could be obtained by solving (global) geodesically-convex optimization problems. Our analysis and methodology use tools from random matrix theory and Riemannian optimization. Simulation results demonstrate the improved generalization performance of the proposed method on new unseen test tasks within the considered framework.
A Python library for efficient computation of molecular fingerprints
Authors: Michał Szafarczyk, Piotr Ludynia, Przemysław Kukla
Date: 2024-03-27 00:00:00
Tasks: Drug Discovery, Molecular Property Prediction, Property Prediction

Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for vectorizing chemical molecules as a part of preprocessing in this kind of solution. However, despite their popularity, there are no libraries that implement them efficiently for large datasets, utilizing modern, multicore architectures. On top of that, most of them do not provide the user with an intuitive interface, or one that would be compatible with other machine learning tools. In this project, we created a Python library that computes molecular fingerprints efficiently and delivers an interface that is comprehensive and enables the user to easily incorporate the library into their existing machine learning workflow. The library enables the user to perform computation on large datasets using parallelism. Because of that, it is possible to perform such tasks as hyperparameter tuning in a reasonable time. We describe tools used in implementation of the library and asses its time performance on example benchmark datasets. Additionally, we show that using molecular fingerprints we can achieve results comparable to state-of-the-art ML solutions even with very simple models.
A Picture is Worth 500 Labels: A Case Study of Demographic Disparities in Local Machine Learning Models for Instagram and TikTok
Authors: Jack West, Lea Thiemt, Shimaa Ahmed, Maggie Bartig, Kassem Fawaz, Suman Banerjee
Date: 2024-03-27 00:00:00
Tasks: Gender Prediction

Mobile apps have embraced user privacy by moving their data processing to the user's smartphone. Advanced machine learning (ML) models, such as vision models, can now locally analyze user images to extract insights that drive several functionalities. Capitalizing on this new processing model of locally analyzing user images, we analyze two popular social media apps, TikTok and Instagram, to reveal (1) what insights vision models in both apps infer about users from their image and video data and (2) whether these models exhibit performance disparities with respect to demographics. As vision models provide signals for sensitive technologies like age verification and facial recognition, understanding potential biases in these models is crucial for ensuring that users receive equitable and accurate services. We develop a novel method for capturing and evaluating ML tasks in mobile apps, overcoming challenges like code obfuscation, native code execution, and scalability. Our method comprises ML task detection, ML pipeline reconstruction, and ML performance assessment, specifically focusing on demographic disparities. We apply our methodology to TikTok and Instagram, revealing significant insights. For TikTok, we find issues in age and gender prediction accuracy, particularly for minors and Black individuals. In Instagram, our analysis uncovers demographic disparities in the extraction of over 500 visual concepts from images, with evidence of spurious correlations between demographic features and certain concepts.
Towards a Framework for Evaluating Explanations in Automated Fact Verification
Authors: Neema Kotonya, Francesca Toni
Date: 2024-03-29 00:00:00
Tasks: Fact Verification, Position

As deep neural models in NLP become more complex, and as a consequence opaque, the necessity to interpret them becomes greater. A burgeoning interest has emerged in rationalizing explanations to provide short and coherent justifications for predictions. In this position paper, we advocate for a formal framework for key concepts and properties about rationalizing explanations to support their evaluation systematically. We also outline one such formal framework, tailored to rationalizing explanations of increasingly complex structures, from free-form explanations to deductive explanations, to argumentative explanations (with the richest structure). Focusing on the automated fact verification task, we provide illustrations of the use and usefulness of our formalization for evaluating explanations, tailored to their varying structures.