pwc-archive/papers-with-abstracts huggingface dataset:
CAP: A General Algorithm for Online Selective Conformal Prediction with FCR Control
Authors: Yajie Bao, Yuyang Huo, Haojie Ren, Changliang Zou
Date: 2024-03-12 00:00:00
Tasks: Conformal Prediction, Prediction, Prediction Intervals

We study the problem of post-selection predictive inference in an online fashion. To avoid devoting resources to unimportant units, a preliminary selection of the current individual before reporting its prediction interval is common and meaningful in online predictive tasks. Since the online selection causes a temporal multiplicity in the selected prediction intervals, it is important to control the real-time false coverage-statement rate (FCR) which measures the overall miscoverage level. We develop a general framework named CAP (Calibration after Adaptive Pick) that performs an adaptive pick rule on historical data to construct a calibration set if the current individual is selected and then outputs a conformal prediction interval for the unobserved label. We provide tractable procedures for constructing the calibration set for popular online selection rules. We proved that CAP can achieve an exact selection-conditional coverage guarantee in the finite-sample and distribution-free regimes. To account for the distribution shift in online data, we also embed CAP into some recent dynamic conformal prediction algorithms and show that the proposed method can deliver long-run FCR control. Numerical results on both synthetic and real data corroborate that CAP can effectively control FCR around the target level and yield more narrowed prediction intervals over existing baselines across various settings.
On the Last-Iterate Convergence of Shuffling Gradient Methods
Authors: Zijian Liu, Zhengyuan Zhou
Date: 2024-03-12 00:00:00

Shuffling gradient methods are widely used in modern machine learning tasks and include three popular implementations: Random Reshuffle (RR), Shuffle Once (SO), and Incremental Gradient (IG). Compared to the empirical success, the theoretical guarantee of shuffling gradient methods was not well-understood for a long time. Until recently, the convergence rates had just been established for the average iterate for convex functions and the last iterate for strongly convex problems (using squared distance as the metric). However, when using the function value gap as the convergence criterion, existing theories cannot interpret the good performance of the last iterate in different settings (e.g., constrained optimization). To bridge this gap between practice and theory, we prove the first last-iterate convergence rates for shuffling gradient methods with respect to the objective value even without strong convexity. Our new results either (nearly) match the existing last-iterate lower bounds or are as fast as the previous best upper bounds for the average iterate.
Machine Learning for Soccer Match Result Prediction
Authors: Rory Bunker, Calvin Yeung, Keisuke Fujii
Date: 2024-03-12 00:00:00
Tasks: Prediction

Machine learning has become a common approach to predicting the outcomes of soccer matches, and the body of literature in this domain has grown substantially in the past decade and a half. This chapter discusses available datasets, the types of models and features, and ways of evaluating model performance in this application domain. The aim of this chapter is to give a broad overview of the current state and potential future developments in machine learning for soccer match results prediction, as a resource for those interested in conducting future studies in the area. Our main findings are that while gradient-boosted tree models such as CatBoost, applied to soccer-specific ratings such as pi-ratings, are currently the best-performing models on datasets containing only goals as the match features, there needs to be a more thorough comparison of the performance of deep learning models and Random Forest on a range of datasets with different types of features. Furthermore, new rating systems using both player- and team-level information and incorporating additional information from, e.g., spatiotemporal tracking and event data, could be investigated further. Finally, the interpretability of match result prediction models needs to be enhanced for them to be more useful for team management.
Harder Tasks Need More Experts: Dynamic Routing in MoE Models
Authors: Quzhe Huang, Zhenwei An, Nan Zhuang, Mingxu Tao, Chen Zhang, Yang Jin, Kun Xu, Liwei Chen, Songfang Huang, Yansong Feng
Date: 2024-03-12 00:00:00
Tasks: Computational Efficiency, Mixture-of-Experts

In this paper, we introduce a novel dynamic expert selection framework for Mixture of Experts (MoE) models, aiming to enhance computational efficiency and model performance by adjusting the number of activated experts based on input difficulty. Unlike traditional MoE approaches that rely on fixed Top-K routing, which activates a predetermined number of experts regardless of the input's complexity, our method dynamically selects experts based on the confidence level in expert selection for each input. This allows for a more efficient utilization of computational resources, activating more experts for complex tasks requiring advanced reasoning and fewer for simpler tasks. Through extensive evaluations, our dynamic routing method demonstrates substantial improvements over conventional Top-2 routing across various benchmarks, achieving an average improvement of 0.7% with less than 90% activated parameters. Further analysis shows our model dispatches more experts to tasks requiring complex reasoning skills, like BBH, confirming its ability to dynamically allocate computational resources in alignment with the input's complexity. Our findings also highlight a variation in the number of experts needed across different layers of the transformer model, offering insights into the potential for designing heterogeneous MoE frameworks. The code and models are available at https://github.com/ZhenweiAn/Dynamic_MoE.
Characterization of Large Language Model Development in the Datacenter
Authors: Qinghao Hu, Zhisheng Ye, Zerui Wang, Guoteng Wang, Meng Zhang, Qiaoling Chen, Peng Sun, Dahua Lin, Xiaolin Wang, Yingwei Luo, Yonggang Wen, Tianwei Zhang
Date: 2024-03-12 00:00:00
Tasks: GPU, Language Modeling, Language Modelling, Large Language Model, Scheduling

Large Language Models (LLMs) have presented impressive performance across several transformative tasks. However, it is non-trivial to efficiently utilize large-scale cluster resources to develop LLMs, often riddled with numerous challenges such as frequent hardware failures, intricate parallelization strategies, and imbalanced resource utilization. In this paper, we present an in-depth characterization study of a six-month LLM development workload trace collected from our GPU datacenter Acme. Specifically, we investigate discrepancies between LLMs and prior task-specific Deep Learning (DL) workloads, explore resource utilization patterns, and identify the impact of various job failures. Our analysis summarizes hurdles we encountered and uncovers potential opportunities to optimize systems tailored for LLMs. Furthermore, we introduce our system efforts: (1) fault-tolerant pretraining, which enhances fault tolerance through LLM-involved failure diagnosis and automatic recovery. (2) decoupled scheduling for evaluation, which achieves timely performance feedback via trial decomposition and scheduling optimization.
CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability
Authors: Gregory W. Kyro, Matthew T. Martin, Eric D. Watt, Victor S. Batista
Date: 2024-03-12 00:00:00
Tasks: Drug Discovery

The link between in vitro hERG ion channel inhibition and subsequent in vivo QT interval prolongation, a critical risk factor for the development of arrythmias such as Torsade de Pointes, is so well established that in vitro hERG activity alone is often sufficient to end the development of an otherwise promising drug candidate. It is therefore of tremendous interest to develop advanced methods for identifying hERG-active compounds in the early stages of drug development, as well as for proposing redesigned compounds with reduced hERG liability and preserved on-target potency. In this work, we present CardioGenAI, a machine learning-based framework for re-engineering both developmental and commercially available drugs for reduced hERG activity while preserving their pharmacological activity. The framework incorporates novel state-of-the-art discriminative models for predicting hERG channel activity, as well as activity against the voltage-gated NaV1.5 and CaV1.2 channels due to their potential implications in modulating the arrhythmogenic potential induced by hERG channel blockade. We applied the complete framework to pimozide, an FDA-approved antipsychotic agent that demonstrates high affinity to the hERG channel, and generated 100 refined candidates. Remarkably, among the candidates is fluspirilene, a compound which is of the same class of drugs (diphenylmethanes) as pimozide and therefore has similar pharmacological activity, yet exhibits over 700-fold weaker binding to hERG. We envision that this method can effectively be applied to developmental compounds exhibiting hERG liabilities to provide a means of rescuing drug development programs that have stalled due to hERG-related safety concerns. We have made all of our software open-source to facilitate integration of the CardioGenAI framework for molecular hypothesis generation into drug discovery workflows.
generAItor: Tree-in-the-Loop Text Generation for Language Model Explainability and Adaptation
Authors: Thilo Spinner, Rebecca Kehlbeck, Rita Sevastjanova, Tobias Stähle, Daniel A. Keim, Oliver Deussen, Mennatallah El-Assady
Date: 2024-03-12 00:00:00
Tasks: Language Modeling, Language Modelling, Text Generation

Large language models (LLMs) are widely deployed in various downstream tasks, e.g., auto-completion, aided writing, or chat-based text generation. However, the considered output candidates of the underlying search algorithm are under-explored and under-explained. We tackle this shortcoming by proposing a tree-in-the-loop approach, where a visual representation of the beam search tree is the central component for analyzing, explaining, and adapting the generated outputs. To support these tasks, we present generAItor, a visual analytics technique, augmenting the central beam search tree with various task-specific widgets, providing targeted visualizations and interaction possibilities. Our approach allows interactions on multiple levels and offers an iterative pipeline that encompasses generating, exploring, and comparing output candidates, as well as fine-tuning the model based on adapted data. Our case study shows that our tool generates new insights in gender bias analysis beyond state-of-the-art template-based methods. Additionally, we demonstrate the applicability of our approach in a qualitative user study. Finally, we quantitatively evaluate the adaptability of the model to few samples, as occurring in text-generation use cases.
ProPML: Probability Partial Multi-label Learning
Authors: Łukasz Struski, Adam Pardyl, Jacek Tabor, Bartosz Zieliński
Date: 2024-03-12 00:00:00
Tasks: Multi-Label Learning, Weakly-supervised Learning

Partial Multi-label Learning (PML) is a type of weakly supervised learning where each training instance corresponds to a set of candidate labels, among which only some are true. In this paper, we introduce \our{}, a novel probabilistic approach to this problem that extends the binary cross entropy to the PML setup. In contrast to existing methods, it does not require suboptimal disambiguation and, as such, can be applied to any deep architecture. Furthermore, experiments conducted on artificial and real-world datasets indicate that \our{} outperforms existing approaches, especially for high noise in a candidate set.
Robustifying and Boosting Training-Free Neural Architecture Search
Authors: Zhenfeng He, Yao Shu, Zhongxiang Dai, Bryan Kian Hsiang Low
Date: 2024-03-12 00:00:00
Tasks: AutoML, Bayesian Optimization, Neural Architecture Search

Neural architecture search (NAS) has become a key component of AutoML and a standard tool to automate the design of deep neural networks. Recently, training-free NAS as an emerging paradigm has successfully reduced the search costs of standard training-based NAS by estimating the true architecture performance with only training-free metrics. Nevertheless, the estimation ability of these metrics typically varies across different tasks, making it challenging to achieve robust and consistently good search performance on diverse tasks with only a single training-free metric. Meanwhile, the estimation gap between training-free metrics and the true architecture performances limits training-free NAS to achieve superior performance. To address these challenges, we propose the robustifying and boosting training-free NAS (RoBoT) algorithm which (a) employs the optimized combination of existing training-free metrics explored from Bayesian optimization to develop a robust and consistently better-performing metric on diverse tasks, and (b) applies greedy search, i.e., the exploitation, on the newly developed metric to bridge the aforementioned gap and consequently to boost the search performance of standard training-free NAS further. Remarkably, the expected performance of our RoBoT can be theoretically guaranteed, which improves over the existing training-free NAS under mild conditions with additional interesting insights. Our extensive experiments on various NAS benchmark tasks yield substantial empirical evidence to support our theoretical results.
Visual Privacy Auditing with Diffusion Models
Authors: Kristian Schwethelm, Johannes Kaiser, Moritz Knolle, Sarah Lockfisch, Daniel Rueckert, Alexander Ziller
Date: 2024-03-12 00:00:00
Tasks: Image Reconstruction, Reconstruction Attack

Data reconstruction attacks on machine learning models pose a substantial threat to privacy, potentially leaking sensitive information. Although defending against such attacks using differential privacy (DP) provides theoretical guarantees, determining appropriate DP parameters remains challenging. Current formal guarantees on the success of data reconstruction suffer from overly stringent assumptions regarding adversary knowledge about the target data, particularly in the image domain, raising questions about their real-world applicability. In this work, we empirically investigate this discrepancy by introducing a reconstruction attack based on diffusion models (DMs) that only assumes adversary access to real-world image priors and specifically targets the DP defense. We find that (1) real-world data priors significantly influence reconstruction success, (2) current reconstruction bounds do not model the risk posed by data priors well, and (3) DMs can serve as heuristic auditing tools for visualizing privacy leakage.
Communication Optimization for Distributed Training: Architecture, Advances, and Opportunities
Authors: Yunze Wei, Tianshuo Hu, Cong Liang, Yong Cui
Date: 2024-03-12 00:00:00
Tasks: GPU

The past few years have witnessed the flourishing of large-scale deep neural network models with ever-growing parameter numbers. Training such large-scale models typically requires massive memory and computing resources, necessitating distributed training. As GPU performance has rapidly evolved in recent years, computation time has shrunk, making communication a larger portion of the overall training time. Consequently, optimizing communication for distributed training has become crucial. In this article, we briefly introduce the general architecture of distributed deep neural network training and analyze relationships among Parallelization Strategy, Collective Communication Library, and Network from the perspective of communication optimization, which forms a three-layer paradigm. We then review current representative research advances within this three-layer paradigm. We find that layers in the current three-layer paradigm are relatively independent and there is a rich design space for cross-layer collaborative optimization in distributed training scenarios. Therefore, we advocate "Vertical" and "Horizontal" co-designs which extend the three-layer paradigm to a five-layer paradigm. We also advocate "Intra-Inter" and "Host-Net" co-designs to further utilize the potential of heterogeneous resources. We hope this article can shed some light on future research on communication optimization for distributed training.
A Flexible Cell Classification for ML Projects in Jupyter Notebooks
Authors: Miguel Perez, Selin Aydin, Horst Lichter
Date: 2024-03-12 00:00:00
Tasks: Classification

Jupyter Notebook is an interactive development environment commonly used for rapid experimentation of machine learning (ML) solutions. Describing the ML activities performed along code cells improves the readability and understanding of Notebooks. Manual annotation of code cells is time-consuming and error-prone. Therefore, tools have been developed that classify the cells of a notebook concerning the ML activity performed in them. However, the current tools are not flexible, as they work based on look-up tables that have been created, which map function calls of commonly used ML libraries to ML activities. These tables must be manually adjusted to account for new or changed libraries. This paper presents a more flexible approach to cell classification based on a hybrid classification approach that combines a rule-based and a decision tree classifier. We discuss the design rationales and describe the developed classifiers in detail. We implemented the new flexible cell classification approach in a tool called JupyLabel. Its evaluation and the obtained metric scores regarding precision, recall, and F1-score are discussed. Additionally, we compared JupyLabel with HeaderGen, an existing cell classification tool. We were able to show that the presented flexible cell classification approach outperforms this tool significantly.
SIFiD: Reassess Summary Factual Inconsistency Detection with LLM
Authors: Jiuding Yang, Hui Liu, Weidong Guo, Zhuwei Rao, Yu Xu, Di Niu
Date: 2024-03-12 00:00:00
Tasks: Natural Language Inference, Semantic Similarity, Semantic Textual Similarity

Ensuring factual consistency between the summary and the original document is paramount in summarization tasks. Consequently, considerable effort has been dedicated to detecting inconsistencies. With the advent of Large Language Models (LLMs), recent studies have begun to leverage their advanced language understanding capabilities for inconsistency detection. However, early attempts have shown that LLMs underperform traditional models due to their limited ability to follow instructions and the absence of an effective detection methodology. In this study, we reassess summary inconsistency detection with LLMs, comparing the performances of GPT-3.5 and GPT-4. To advance research in LLM-based inconsistency detection, we propose SIFiD (Summary Inconsistency Detection with Filtered Document) that identify key sentences within documents by either employing natural language inference or measuring semantic similarity between summaries and documents.
Discovering High-Strength Alloys via Physics-Transfer Learning
Authors: Yingjie Zhao, Hongbo Zhou, Zian Zhang, Zhenxing Bo, Baoan Sun, Minqiang Jiang, Zhiping Xu
Date: 2024-03-12 00:00:00
Tasks: Transfer Learning, Uncertainty Quantification

Predicting the strength of materials requires considering various length and time scales, striking a balance between accuracy and efficiency. Peierls stress measures material strength by evaluating dislocation resistance to plastic flow, reliant on elastic lattice responses and crystal slip energy landscape. Computational challenges due to the non-local and non-equilibrium nature of dislocations prohibit Peierls stress evaluation from state-of-the-art material databases. We propose a data-driven framework that leverages neural networks trained on force field simulations to understand crystal plasticity physics, predicting Peierls stress from material parameters derived via density functional theory computations, which are otherwise computationally intensive for direct dislocation modeling. This physics transfer approach successfully screen the strength of metallic alloys from a limited number of single-point calculations with chemical accuracy. Guided by these predictions, we fabricate high-strength binary alloys previously unexplored, utilizing high-throughput ion beam deposition techniques. The framework extends to problems facing the accuracy-performance dilemma in general by harnessing the hierarchy of physics of multiscale models in materials sciences.
Reconstructions of Jupiter's magnetic field using physics informed neural networks
Authors: Philip W. Livermore, Leyuan Wu, Longwei Chen, Sjoerd A. L. de Ridder
Date: 2024-03-12 00:00:00

Magnetic sounding using data collected from the Juno mission can be used to provide constraints on Jupiter's interior. However, inwards continuation of reconstructions assuming zero electrical conductivity and a representation in spherical harmonics are limited by the enhancement of noise at small scales. Here we describe new reconstructions of Jupiter's internal magnetic field based on physics-informed neural networks and either the first 33 (PINN33) or the first 50 (PINN50) of Juno's orbits. The method can resolve local structures, and allows for weak ambient electrical currents. Our models are not hampered by noise amplification at depth, and offer a much clearer picture of the interior structure. We estimate that the dynamo boundary is at a fractional radius of 0.8. At this depth, the magnetic field is arranged into longitudinal bands, and strong local features such as the great blue spot appear to be rooted in neighbouring structures of oppositely signed flux.
Constrained Optimal Fuel Consumption of HEV: A Constrained Reinforcement Learning Approach
Authors: Shuchang Yan
Date: 2024-03-12 00:00:00
Tasks: reinforcement-learning

Hybrid electric vehicles (HEVs) are becoming increasingly popular because they can better combine the working characteristics of internal combustion engines and electric motors. However, the minimum fuel consumption of an HEV for a battery electrical balance case under a specific assembly condition and a specific speed curve still needs to be clarified in academia and industry. Regarding this problem, this work provides the mathematical expression of constrained optimal fuel consumption (COFC) from the perspective of constrained reinforcement learning (CRL) for the first time globally. Also, two mainstream approaches of CRL, constrained variational policy optimization (CVPO) and Lagrangian-based approaches, are utilized for the first time to obtain the vehicle's minimum fuel consumption under the battery electrical balance condition. We conduct case studies on the well-known Prius TOYOTA hybrid system (THS) under the NEDC condition; we give vital steps to implement CRL approaches and compare the performance between the CVPO and Lagrangian-based approaches. Our case study found that CVPO and Lagrangian-based approaches can obtain the lowest fuel consumption while maintaining the SOC balance constraint. The CVPO approach converges stable, but the Lagrangian-based approach can obtain the lowest fuel consumption at 3.95 L/100km, though with more significant oscillations. This result verifies the effectiveness of our proposed CRL approaches to the COFC problem.