Daily Papers

We introduce MLE-bench, a benchmark for measuring how well AI agents perform at machine learning engineering. To this end, we curate 75 ML engineering-related competitions from Kaggle, creating a diverse set of challenging tasks that test real-world ML engineering skills such as training models, preparing datasets, and running experiments. We establish human baselines for each competition using Kaggle's publicly available leaderboards. We use open-source agent scaffolds to evaluate several frontier language models on our benchmark, finding that the best-performing setup--OpenAI's o1-preview with AIDE scaffolding--achieves at least the level of a Kaggle bronze medal in 16.9% of competitions. In addition to our main results, we investigate various forms of resource scaling for AI agents and the impact of contamination from pre-training. We open-source our benchmark code (github.com/openai/mle-bench/) to facilitate future research in understanding the ML engineering capabilities of AI agents.

Machine learning, the foundation of modern artificial intelligence, has driven innovations that have fundamentally transformed the world. Yet, behind advancements lies a complex and often tedious process requiring labor and compute intensive iteration and experimentation. Engineers and scientists developing machine learning models spend much of their time on trial-and-error tasks instead of conceptualizing innovative solutions or research hypotheses. To address this challenge, we introduce AI-Driven Exploration (AIDE), a machine learning engineering agent powered by large language models (LLMs). AIDE frames machine learning engineering as a code optimization problem, and formulates trial-and-error as a tree search in the space of potential solutions. By strategically reusing and refining promising solutions, AIDE effectively trades computational resources for enhanced performance, achieving state-of-the-art results on multiple machine learning engineering benchmarks, including our Kaggle evaluations, OpenAI MLE-Bench and METRs RE-Bench.

We consider solving equality-constrained nonlinear, nonconvex optimization problems. This class of problems appears widely in a variety of applications in machine learning and engineering, ranging from constrained deep neural networks, to optimal control, to PDE-constrained optimization. We develop an adaptive inexact Newton method for this problem class. In each iteration, we solve the Lagrangian Newton system inexactly via a randomized iterative sketching solver, and select a suitable stepsize by performing line search on an exact augmented Lagrangian merit function. The randomized solvers have advantages over deterministic linear system solvers by significantly reducing per-iteration flops complexity and storage cost, when equipped with suitable sketching matrices. Our method adaptively controls the accuracy of the randomized solver and the penalty parameters of the exact augmented Lagrangian, to ensure that the inexact Newton direction is a descent direction of the exact augmented Lagrangian. This allows us to establish a global almost sure convergence. We also show that a unit stepsize is admissible locally, so that our method exhibits a local linear convergence. Furthermore, we prove that the linear convergence can be strengthened to superlinear convergence if we gradually sharpen the adaptive accuracy condition on the randomized solver. We demonstrate the superior performance of our method on benchmark nonlinear problems in CUTEst test set, constrained logistic regression with data from LIBSVM, and a PDE-constrained problem.

Machine Learning for Software Engineering (ML4SE) is an actively growing research area that focuses on methods that help programmers in their work. In order to apply the developed methods in practice, they need to achieve reasonable quality in order to help rather than distract developers. While the development of new approaches to code representation and data collection improves the overall quality of the models, it does not take into account the information that we can get from the project at hand. In this work, we investigate how the model's quality can be improved if we target a specific project. We develop a framework to assess quality improvements that models can get after fine-tuning for the method name prediction task on a particular project. We evaluate three models of different complexity and compare their quality in three settings: trained on a large dataset of Java projects, further fine-tuned on the data from a particular project, and trained from scratch on this data. We show that per-project fine-tuning can greatly improve the models' quality as they capture the project's domain and naming conventions. We open-source the tool we used for data collection, as well as the code to run the experiments: https://zenodo.org/record/6040745.

Learning effective representations of source code is critical for any Machine Learning for Software Engineering (ML4SE) system. Inspired by natural language processing, large language models (LLMs) like Codex and CodeGen treat code as generic sequences of text and are trained on huge corpora of code data, achieving state of the art performance on several software engineering (SE) tasks. However, valid source code, unlike natural language, follows a strict structure and pattern governed by the underlying grammar of the programming language. Current LLMs do not exploit this property of the source code as they treat code like a sequence of tokens and overlook key structural and semantic properties of code that can be extracted from code-views like the Control Flow Graph (CFG), Data Flow Graph (DFG), Abstract Syntax Tree (AST), etc. Unfortunately, the process of generating and integrating code-views for every programming language is cumbersome and time consuming. To overcome this barrier, we propose our tool COMEX - a framework that allows researchers and developers to create and combine multiple code-views which can be used by machine learning (ML) models for various SE tasks. Some salient features of our tool are: (i) it works directly on source code (which need not be compilable), (ii) it currently supports Java and C#, (iii) it can analyze both method-level snippets and program-level snippets by using both intra-procedural and inter-procedural analysis, and (iv) it is easily extendable to other languages as it is built on tree-sitter - a widely used incremental parser that supports over 40 languages. We believe this easy-to-use code-view generation and customization tool will give impetus to research in source code representation learning methods and ML4SE. Tool: https://pypi.org/project/comex - GitHub: https://github.com/IBM/tree-sitter-codeviews - Demo: https://youtu.be/GER6U87FVbU

Code intelligence plays a key role in transforming modern software engineering. Recently, deep learning-based models, especially Transformer-based large language models (LLMs), have demonstrated remarkable potential in tackling these tasks by leveraging massive open-source code data and programming language features. However, the development and deployment of such models often require expertise in both machine learning and software engineering, creating a barrier for the model adoption. In this paper, we present CodeTF, an open-source Transformer-based library for state-of-the-art Code LLMs and code intelligence. Following the principles of modular design and extensible framework, we design CodeTF with a unified interface to enable rapid access and development across different types of models, datasets and tasks. Our library supports a collection of pretrained Code LLM models and popular code benchmarks, including a standardized interface to train and serve code LLMs efficiently, and data features such as language-specific parsers and utility functions for extracting code attributes. In this paper, we describe the design principles, the architecture, key modules and components, and compare with other related library tools. Finally, we hope CodeTF is able to bridge the gap between machine learning/generative AI and software engineering, providing a comprehensive open-source solution for developers, researchers, and practitioners.

Memory-safety bugs introduce critical software-security issues. Rust provides memory-safe mechanisms to avoid memory-safety bugs in programming, while still allowing unsafe escape hatches via unsafe code. However, the unsafe code that enhances the usability of Rust provides clear spots for finding memory-safety bugs in Rust source code. In this paper, we claim that these unsafe spots can still be identifiable in Rust binary code via machine learning and be leveraged for finding memory-safety bugs. To support our claim, we propose the tool textttrustspot, that enables reverse engineering to learn an unsafe classifier that proposes a list of functions in Rust binaries for downstream analysis. We empirically show that the function proposals by textttrustspot can recall 92.92% of memory-safety bugs, while it covers only 16.79% of the entire binary code. As an application, we demonstrate that the function proposals are used in targeted fuzzing on Rust packages, which contribute to reducing the fuzzing time compared to non-targeted fuzzing.

The last years have witnessed an enormous interest in the use of artificial intelligence methods, especially machine learning algorithms. This also has a major impact on aerospace engineering in general, and the design and operation of liquid rocket engines in particular, and research in this area is growing rapidly. The paper describes current machine learning applications at the DLR Institute of Space Propulsion. Not only applications in the field of modeling are presented, but also convincing results that prove the capabilities of machine learning methods for control and condition monitoring are described in detail. Furthermore, the advantages and disadvantages of the presented methods as well as current and future research directions are discussed.

Machine learning techniques are becoming a fundamental tool for scientific and engineering progress. These techniques are applied in contexts as diverse as astronomy and spam filtering. However, correctly applying these techniques requires careful engineering. Much attention has been paid to the technical potential; relatively little attention has been paid to the software engineering process required to bring research-based machine learning techniques into practical utility. Technology companies have supported the engineering community through machine learning frameworks such as TensorFLow and PyTorch, but the details of how to engineer complex machine learning models in these frameworks have remained hidden. To promote best practices within the engineering community, academic institutions and Google have partnered to launch a Special Interest Group on Machine Learning Models (SIGMODELS) whose goal is to develop exemplary implementations of prominent machine learning models in community locations such as the TensorFlow Model Garden (TFMG). The purpose of this report is to define a process for reproducing a state-of-the-art machine learning model at a level of quality suitable for inclusion in the TFMG. We define the engineering process and elaborate on each step, from paper analysis to model release. We report on our experiences implementing the YOLO model family with a team of 26 student researchers, share the tools we developed, and describe the lessons we learned along the way.

Machine learning is a general-purpose technology holding promises for many interdisciplinary research problems. However, significant barriers exist in crossing disciplinary boundaries when most machine learning tools are developed in different areas separately. We present Pykale - a Python library for knowledge-aware machine learning on graphs, images, texts, and videos to enable and accelerate interdisciplinary research. We formulate new green machine learning guidelines based on standard software engineering practices and propose a novel pipeline-based application programming interface (API). PyKale focuses on leveraging knowledge from multiple sources for accurate and interpretable prediction, thus supporting multimodal learning and transfer learning (particularly domain adaptation) with latest deep learning and dimensionality reduction models. We build PyKale on PyTorch and leverage the rich PyTorch ecosystem. Our pipeline-based API design enforces standardization and minimalism, embracing green machine learning concepts via reducing repetitions and redundancy, reusing existing resources, and recycling learning models across areas. We demonstrate its interdisciplinary nature via examples in bioinformatics, knowledge graph, image/video recognition, and medical imaging.

Predicting the bandwidth utilization on network links can be extremely useful for detecting congestion in order to correct them before they occur. In this paper, we present a solution to predict the bandwidth utilization between different network links with a very high accuracy. A simulated network is created to collect data related to the performance of the network links on every interface. These data are processed and expanded with feature engineering in order to create a training set. We evaluate and compare three types of machine learning algorithms, namely ARIMA (AutoRegressive Integrated Moving Average), MLP (Multi Layer Perceptron) and LSTM (Long Short-Term Memory), in order to predict the future bandwidth consumption. The LSTM outperforms ARIMA and MLP with very accurate predictions, rarely exceeding a 3\% error (40\% for ARIMA and 20\% for the MLP). We then show that the proposed solution can be used in real time with a reaction managed by a Software-Defined Networking (SDN) platform.

We present our vision for developing an automated tool capable of translating visual properties observed in Machine Learning (ML) visualisations into Python assertions. The tool aims to streamline the process of manually verifying these visualisations in the ML development cycle, which is critical as real-world data and assumptions often change post-deployment. In a prior study, we mined 54,070 Jupyter notebooks from Github and created a catalogue of 269 semantically related visualisation-assertion (VA) pairs. Building on this catalogue, we propose to build a taxonomy that organises the VA pairs based on ML verification tasks. The input feature space comprises of a rich source of information mined from the Jupyter notebooks -- visualisations, Python source code, and associated markdown text. The effectiveness of various AI models, including traditional NLP4Code models and modern Large Language Models, will be compared using established machine translation metrics and evaluated through a qualitative study with human participants. The paper also plans to address the challenge of extending the existing VA pair dataset with additional pairs from Kaggle and to compare the tool's effectiveness with commercial generative AI models like ChatGPT. This research not only contributes to the field of ML system validation but also explores novel ways to leverage AI for automating and enhancing software engineering practices in ML.

We propose a hybrid machine learning architecture that simultaneously employs multiple deep learning models analyzing contextual and behavioral characteristics of Windows portable executable, producing a final prediction based on a decision from the meta-model. The detection heuristic in contemporary machine learning Windows malware classifiers is typically based on the static properties of the sample since dynamic analysis through virtualization is challenging for vast quantities of samples. To surpass this limitation, we employ a Windows kernel emulation that allows the acquisition of behavioral patterns across large corpora with minimal temporal and computational costs. We partner with a security vendor for a collection of more than 100k int-the-wild samples that resemble the contemporary threat landscape, containing raw PE files and filepaths of applications at the moment of execution. The acquired dataset is at least ten folds larger than reported in related works on behavioral malware analysis. Files in the training dataset are labeled by a professional threat intelligence team, utilizing manual and automated reverse engineering tools. We estimate the hybrid classifier's operational utility by collecting an out-of-sample test set three months later from the acquisition of the training set. We report an improved detection rate, above the capabilities of the current state-of-the-art model, especially under low false-positive requirements. Additionally, we uncover a meta-model's ability to identify malicious activity in validation and test sets even if none of the individual models express enough confidence to mark the sample as malevolent. We conclude that the meta-model can learn patterns typical to malicious samples from representation combinations produced by different analysis techniques. We publicly release pre-trained models and anonymized dataset of emulation reports.

The open-world deployment of Machine Learning (ML) algorithms in safety-critical applications such as autonomous vehicles needs to address a variety of ML vulnerabilities such as interpretability, verifiability, and performance limitations. Research explores different approaches to improve ML dependability by proposing new models and training techniques to reduce generalization error, achieve domain adaptation, and detect outlier examples and adversarial attacks. However, there is a missing connection between ongoing ML research and well-established safety principles. In this paper, we present a structured and comprehensive review of ML techniques to improve the dependability of ML algorithms in uncontrolled open-world settings. From this review, we propose the Taxonomy of ML Safety that maps state-of-the-art ML techniques to key engineering safety strategies. Our taxonomy of ML safety presents a safety-oriented categorization of ML techniques to provide guidance for improving dependability of the ML design and development. The proposed taxonomy can serve as a safety checklist to aid designers in improving coverage and diversity of safety strategies employed in any given ML system.

Despite incredible recent advances in machine learning, building machine learning applications remains prohibitively time-consuming and expensive for all but the best-trained, best-funded engineering organizations. This expense comes not from a need for new and improved statistical models but instead from a lack of systems and tools for supporting end-to-end machine learning application development, from data preparation and labeling to productionization and monitoring. In this document, we outline opportunities for infrastructure supporting usable, end-to-end machine learning applications in the context of the nascent DAWN (Data Analytics for What's Next) project at Stanford.

Benchmarks that closely reflect downstream application scenarios are essential for the streamlined adoption of new research in tabular machine learning (ML). In this work, we examine existing tabular benchmarks and find two common characteristics of industry-grade tabular data that are underrepresented in the datasets available to the academic community. First, tabular data often changes over time in real-world deployment scenarios. This impacts model performance and requires time-based train and test splits for correct model evaluation. Yet, existing academic tabular datasets often lack timestamp metadata to enable such evaluation. Second, a considerable portion of datasets in production settings stem from extensive data acquisition and feature engineering pipelines. For each specific dataset, this can have a different impact on the absolute and relative number of predictive, uninformative, and correlated features, which in turn can affect model selection. To fill the aforementioned gaps in academic benchmarks, we introduce TabReD -- a collection of eight industry-grade tabular datasets covering a wide range of domains from finance to food delivery services. We assess a large number of tabular ML models in the feature-rich, temporally-evolving data setting facilitated by TabReD. We demonstrate that evaluation on time-based data splits leads to different methods ranking, compared to evaluation on random splits more common in academic benchmarks. Furthermore, on the TabReD datasets, MLP-like architectures and GBDT show the best results, while more sophisticated DL models are yet to prove their effectiveness.

Binary code is pervasive, and binary analysis is a key task in reverse engineering, malware classification, and vulnerability discovery. Unfortunately, while there exist large corpuses of malicious binaries, obtaining high-quality corpuses of benign binaries for modern systems has proven challenging (e.g., due to licensing issues). Consequently, machine learning based pipelines for binary analysis utilize either costly commercial corpuses (e.g., VirusTotal) or open-source binaries (e.g., coreutils) available in limited quantities. To address these issues, we present Assemblage: an extensible cloud-based distributed system that crawls, configures, and builds Windows PE binaries to obtain high-quality binary corpuses suitable for training state-of-the-art models in binary analysis. We have run Assemblage on AWS over the past year, producing 890k Windows PE and 428k Linux ELF binaries across 29 configurations. Assemblage is designed to be both reproducible and extensible, enabling users to publish "recipes" for their datasets, and facilitating the extraction of a wide array of features. We evaluated Assemblage by using its data to train modern learning-based pipelines for compiler provenance and binary function similarity. Our results illustrate the practical need for robust corpuses of high-quality Windows PE binaries in training modern learning-based binary analyses. Assemblage can be downloaded from https://assemblage-dataset.net

This research showcases the innovative integration of Large Language Models into machine learning workflows for traffic incident management, focusing on the classification of incident severity using accident reports. By leveraging features generated by modern language models alongside conventional data extracted from incident reports, our research demonstrates improvements in the accuracy of severity classification across several machine learning algorithms. Our contributions are threefold. First, we present an extensive comparison of various machine learning models paired with multiple large language models for feature extraction, aiming to identify the optimal combinations for accurate incident severity classification. Second, we contrast traditional feature engineering pipelines with those enhanced by language models, showcasing the superiority of language-based feature engineering in processing unstructured text. Third, our study illustrates how merging baseline features from accident reports with language-based features can improve the severity classification accuracy. This comprehensive approach not only advances the field of incident management but also highlights the cross-domain application potential of our methodology, particularly in contexts requiring the prediction of event outcomes from unstructured textual data or features translated into textual representation. Specifically, our novel methodology was applied to three distinct datasets originating from the United States, the United Kingdom, and Queensland, Australia. This cross-continental application underlines the robustness of our approach, suggesting its potential for widespread adoption in improving incident management processes globally.

With the widespread use of AI systems and applications in our everyday lives, it is important to take fairness issues into consideration while designing and engineering these types of systems. Such systems can be used in many sensitive environments to make important and life-changing decisions; thus, it is crucial to ensure that the decisions do not reflect discriminatory behavior toward certain groups or populations. We have recently seen work in machine learning, natural language processing, and deep learning that addresses such challenges in different subdomains. With the commercialization of these systems, researchers are becoming aware of the biases that these applications can contain and have attempted to address them. In this survey we investigated different real-world applications that have shown biases in various ways, and we listed different sources of biases that can affect AI applications. We then created a taxonomy for fairness definitions that machine learning researchers have defined in order to avoid the existing bias in AI systems. In addition to that, we examined different domains and subdomains in AI showing what researchers have observed with regard to unfair outcomes in the state-of-the-art methods and how they have tried to address them. There are still many future directions and solutions that can be taken to mitigate the problem of bias in AI systems. We are hoping that this survey will motivate researchers to tackle these issues in the near future by observing existing work in their respective fields.

Designing de novo proteins beyond those found in nature holds significant promise for advancements in both scientific and engineering applications. Current methodologies for protein design often rely on AI-based models, such as surrogate models that address end-to-end problems by linking protein structure to material properties or vice versa. However, these models frequently focus on specific material objectives or structural properties, limiting their flexibility when incorporating out-of-domain knowledge into the design process or comprehensive data analysis is required. In this study, we introduce ProtAgents, a platform for de novo protein design based on Large Language Models (LLMs), where multiple AI agents with distinct capabilities collaboratively address complex tasks within a dynamic environment. The versatility in agent development allows for expertise in diverse domains, including knowledge retrieval, protein structure analysis, physics-based simulations, and results analysis. The dynamic collaboration between agents, empowered by LLMs, provides a versatile approach to tackling protein design and analysis problems, as demonstrated through diverse examples in this study. The problems of interest encompass designing new proteins, analyzing protein structures and obtaining new first-principles data -- natural vibrational frequencies -- via physics simulations. The concerted effort of the system allows for powerful automated and synergistic design of de novo proteins with targeted mechanical properties. The flexibility in designing the agents, on one hand, and their capacity in autonomous collaboration through the dynamic LLM-based multi-agent environment on the other hand, unleashes great potentials of LLMs in addressing multi-objective materials problems and opens up new avenues for autonomous materials discovery and design.

Pulmonary Hypertension (PH) is a severe disease characterized by an elevated pulmonary artery pressure. The gold standard for PH diagnosis is measurement of mean Pulmonary Artery Pressure (mPAP) during an invasive Right Heart Catheterization. In this paper, we investigate noninvasive approach to PH detection utilizing Magnetic Resonance Imaging, Computer Models and Machine Learning. We show using the ablation study, that physics-informed feature engineering based on models of blood circulation increases the performance of Gradient Boosting Decision Trees-based algorithms for classification of PH and regression of values of mPAP. We compare results of regression (with thresholding of estimated mPAP) and classification and demonstrate that metrics achieved in both experiments are comparable. The predicted mPAP values are more informative to the physicians than the probability of PH returned by classification models. They provide the intuitive explanation of the outcome of the machine learning model (clinicians are accustomed to the mPAP metric, contrary to the PH probability).

Numerical approximations of partial differential equations (PDEs) are routinely employed to formulate the solution of physics, engineering and mathematical problems involving functions of several variables, such as the propagation of heat or sound, fluid flow, elasticity, electrostatics, electrodynamics, and more. While this has led to solving many complex phenomena, there are some limitations. Conventional approaches such as Finite Element Methods (FEMs) and Finite Differential Methods (FDMs) require considerable time and are computationally expensive. In contrast, data driven machine learning-based methods such as neural networks provide a faster, fairly accurate alternative, and have certain advantages such as discretization invariance and resolution invariance. This article aims to provide a comprehensive insight into how data-driven approaches can complement conventional techniques to solve engineering and physics problems, while also noting some of the major pitfalls of machine learning-based approaches. Furthermore, we highlight, a novel and fast machine learning-based approach (~1000x) to learning the solution operator of a PDE operator learning. We will note how these new computational approaches can bring immense advantages in tackling many problems in fundamental and applied physics.

Machine learning models, such as neural networks, decision trees, random forests, and gradient boosting machines, accept a feature vector, and provide a prediction. These models learn in a supervised fashion where we provide feature vectors mapped to the expected output. It is common practice to engineer new features from the provided feature set. Such engineered features will either augment or replace portions of the existing feature vector. These engineered features are essentially calculated fields based on the values of the other features. Engineering such features is primarily a manual, time-consuming task. Additionally, each type of model will respond differently to different kinds of engineered features. This paper reports empirical research to demonstrate what kinds of engineered features are best suited to various machine learning model types. We provide this recommendation by generating several datasets that we designed to benefit from a particular type of engineered feature. The experiment demonstrates to what degree the machine learning model can synthesize the needed feature on its own. If a model can synthesize a planned feature, it is not necessary to provide that feature. The research demonstrated that the studied models do indeed perform differently with various types of engineered features.

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated training data tailored to a given setting, one may instead wish to learn useful information from heterogeneous sources, or from real dynamical systems observations that are messy or incomplete. In this work, we learn general-purpose representations of PDEs from heterogeneous data by implementing joint embedding methods for self-supervised learning (SSL), a framework for unsupervised representation learning that has had notable success in computer vision. Our representation outperforms baseline approaches to invariant tasks, such as regressing the coefficients of a PDE, while also improving the time-stepping performance of neural solvers. We hope that our proposed methodology will prove useful in the eventual development of general-purpose foundation models for PDEs.

Feature engineering has demonstrated substantial utility for many machine learning workflows, such as in the small data regime or when distribution shifts are severe. Thus automating this capability can relieve much manual effort and improve model performance. Towards this, we propose AutoMAN, or Automated Mask-based Feature Engineering, an automated feature engineering framework that achieves high accuracy, low latency, and can be extended to heterogeneous and time-varying data. AutoMAN is based on effectively exploring the candidate transforms space, without explicitly manifesting transformed features. This is achieved by learning feature importance masks, which can be extended to support other modalities such as time series. AutoMAN learns feature transform importance end-to-end, incorporating a dataset's task target directly into feature engineering, resulting in state-of-the-art performance with significantly lower latency compared to alternatives.

The evolution of machine learning has increasingly prioritized the development of powerful models and more scalable supervision signals. However, the emergence of foundation models presents significant challenges in providing effective supervision signals necessary for further enhancing their capabilities. Consequently, there is an urgent need to explore novel supervision signals and technical approaches. In this paper, we propose verifier engineering, a novel post-training paradigm specifically designed for the era of foundation models. The core of verifier engineering involves leveraging a suite of automated verifiers to perform verification tasks and deliver meaningful feedback to foundation models. We systematically categorize the verifier engineering process into three essential stages: search, verify, and feedback, and provide a comprehensive review of state-of-the-art research developments within each stage. We believe that verifier engineering constitutes a fundamental pathway toward achieving Artificial General Intelligence.

Bayesian Optimization (BO) is a foundational strategy in the field of engineering design optimization for efficiently handling black-box functions with many constraints and expensive evaluations. This paper introduces a fast and accurate BO framework that leverages Pre-trained Transformers for Bayesian Optimization (PFN4sBO) to address constrained optimization problems in engineering. Unlike traditional BO methods that rely heavily on Gaussian Processes (GPs), our approach utilizes Prior-data Fitted Networks (PFNs), a type of pre-trained transformer, to infer constraints and optimal solutions without requiring any iterative retraining. We demonstrate the effectiveness of PFN-based BO through a comprehensive benchmark consisting of fifteen test problems, encompassing synthetic, structural, and engineering design challenges. Our findings reveal that PFN-based BO significantly outperforms Constrained Expected Improvement and Penalty-based GP methods by an order of magnitude in speed while also outperforming them in accuracy in identifying feasible, optimal solutions. This work showcases the potential of integrating machine learning with optimization techniques in solving complex engineering challenges, heralding a significant leap forward for optimization methodologies, opening up the path to using PFN-based BO to solve other challenging problems, such as enabling user-guided interactive BO, adaptive experiment design, or multi-objective design optimization. Additionally, we establish a benchmark for evaluating BO algorithms in engineering design, offering a robust platform for future research and development in the field. This benchmark framework for evaluating new BO algorithms in engineering design will be published at https://github.com/rosenyu304/BOEngineeringBenchmark.

As the field of automated machine learning (AutoML) advances, it becomes increasingly important to incorporate domain knowledge into these systems. We present an approach for doing so by harnessing the power of large language models (LLMs). Specifically, we introduce Context-Aware Automated Feature Engineering (CAAFE), a feature engineering method for tabular datasets that utilizes an LLM to iteratively generate additional semantically meaningful features for tabular datasets based on the description of the dataset. The method produces both Python code for creating new features and explanations for the utility of the generated features. Despite being methodologically simple, CAAFE improves performance on 11 out of 14 datasets -- boosting mean ROC AUC performance from 0.798 to 0.822 across all dataset - similar to the improvement achieved by using a random forest instead of logistic regression on our datasets. Furthermore, CAAFE is interpretable by providing a textual explanation for each generated feature. CAAFE paves the way for more extensive semi-automation in data science tasks and emphasizes the significance of context-aware solutions that can extend the scope of AutoML systems to semantic AutoML. We release our https://github.com/automl/CAAFE{code}, a simple https://colab.research.google.com/drive/1mCA8xOAJZ4MaB_alZvyARTMjhl6RZf0a{demo} and a https://pypi.org/project/caafe/{python package}.

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.

Recent growth and proliferation of malware has tested practitioners' ability to promptly classify new samples according to malware families. In contrast to labor-intensive reverse engineering efforts, machine learning approaches have demonstrated increased speed and accuracy. However, most existing deep-learning malware family classifiers must be calibrated using a large number of samples that are painstakingly manually analyzed before training. Furthermore, as novel malware samples arise that are beyond the scope of the training set, additional reverse engineering effort must be employed to update the training set. The sheer volume of new samples found in the wild creates substantial pressure on practitioners' ability to reverse engineer enough malware to adequately train modern classifiers. In this paper, we present MalMixer, a malware family classifier using semi-supervised learning that achieves high accuracy with sparse training data. We present a novel domain-knowledge-aware technique for augmenting malware feature representations, enhancing few-shot performance of semi-supervised malware family classification. We show that MalMixer achieves state-of-the-art performance in few-shot malware family classification settings. Our research confirms the feasibility and effectiveness of lightweight, domain-knowledge-aware feature augmentation methods and highlights the capabilities of similar semi-supervised classifiers in addressing malware classification issues.

Deep Neural Networks (DNNs) are being adopted as components in software systems. Creating and specializing DNNs from scratch has grown increasingly difficult as state-of-the-art architectures grow more complex. Following the path of traditional software engineering, machine learning engineers have begun to reuse large-scale pre-trained models (PTMs) and fine-tune these models for downstream tasks. Prior works have studied reuse practices for traditional software packages to guide software engineers towards better package maintenance and dependency management. We lack a similar foundation of knowledge to guide behaviors in pre-trained model ecosystems. In this work, we present the first empirical investigation of PTM reuse. We interviewed 12 practitioners from the most popular PTM ecosystem, Hugging Face, to learn the practices and challenges of PTM reuse. From this data, we model the decision-making process for PTM reuse. Based on the identified practices, we describe useful attributes for model reuse, including provenance, reproducibility, and portability. Three challenges for PTM reuse are missing attributes, discrepancies between claimed and actual performance, and model risks. We substantiate these identified challenges with systematic measurements in the Hugging Face ecosystem. Our work informs future directions on optimizing deep learning ecosystems by automated measuring useful attributes and potential attacks, and envision future research on infrastructure and standardization for model registries.

Effective code optimization in compilers plays a central role in computer and software engineering. While compilers can be made to automatically search the optimization space without the need for user interventions, this is not a standard practice since the search is slow and cumbersome. Here we present CodeZero, an artificial intelligence agent trained extensively on large data to produce effective optimization strategies instantly for each program in a single trial of the agent. To overcome the huge range of possible test programs, we prepare a large dataset of training programs that emphasize quality, naturalness, and diversity. To tackle the vast space of possible optimizations, we adapt deep reinforcement learning to train the agent in a sample-efficient manner through interacting with a world model of the compiler environment. Evaluation on both benchmark suites and production-level code optimization problems demonstrates our agent's supercompiler performances and zero-shot generalization abilities, outperforming built-in optimization options designed by compiler experts. Our methodology kindles the great potential of artificial intelligence for engineering and paves the way for scaling machine learning techniques in the realm of code optimization.

The proliferation of deep learning in natural language processing (NLP) has led to the development and release of innovative technologies capable of understanding and generating human language with remarkable proficiency. Atinuke, a Transformer-based neural network, optimises performance across various language tasks by utilising a unique configuration. The architecture interweaves layers for processing sequential data with attention mechanisms to draw meaningful affinities between inputs and outputs. Due to the configuration of its topology and hyperparameter tuning, it can emulate human-like language by extracting features and learning complex mappings. Atinuke is modular, extensible, and integrates seamlessly with existing machine learning pipelines. Advanced matrix operations like softmax, embeddings, and multi-head attention enable nuanced handling of textual, acoustic, and visual signals. By unifying modern deep learning techniques with software design principles and mathematical theory, the system achieves state-of-the-art results on natural language tasks whilst remaining interpretable and robust.

Code intelligence leverages machine learning techniques to extract knowledge from extensive code corpora, with the aim of developing intelligent tools to improve the quality and productivity of computer programming. Currently, there is already a thriving research community focusing on code intelligence, with efforts ranging from software engineering, machine learning, data mining, natural language processing, and programming languages. In this paper, we conduct a comprehensive literature review on deep learning for code intelligence, from the aspects of code representation learning, deep learning techniques, and application tasks. We also benchmark several state-of-the-art neural models for code intelligence, and provide an open-source toolkit tailored for the rapid prototyping of deep-learning-based code intelligence models. In particular, we inspect the existing code intelligence models under the basis of code representation learning, and provide a comprehensive overview to enhance comprehension of the present state of code intelligence. Furthermore, we publicly release the source code and data resources to provide the community with a ready-to-use benchmark, which can facilitate the evaluation and comparison of existing and future code intelligence models (https://xcodemind.github.io). At last, we also point out several challenging and promising directions for future research.

Background: Open-Source Pre-Trained Models (PTMs) and datasets provide extensive resources for various Machine Learning (ML) tasks, yet these resources lack a classification tailored to Software Engineering (SE) needs. Aims: We apply an SE-oriented classification to PTMs and datasets on a popular open-source ML repository, Hugging Face (HF), and analyze the evolution of PTMs over time. Method: We conducted a repository mining study. We started with a systematically gathered database of PTMs and datasets from the HF API. Our selection was refined by analyzing model and dataset cards and metadata, such as tags, and confirming SE relevance using Gemini 1.5 Pro. All analyses are replicable, with a publicly accessible replication package. Results: The most common SE task among PTMs and datasets is code generation, with a primary focus on software development and limited attention to software management. Popular PTMs and datasets mainly target software development. Among ML tasks, text generation is the most common in SE PTMs and datasets. There has been a marked increase in PTMs for SE since 2023 Q2. Conclusions: This study underscores the need for broader task coverage to enhance the integration of ML within SE practices.

In engineering design, navigating complex decision-making landscapes demands a thorough exploration of the design, performance, and constraint spaces, often impeded by resource-intensive simulations. Data-driven methods can mitigate this challenge by harnessing historical data to delineate feasible domains, accelerate optimization, or evaluate designs. However, the implementation of these methods usually demands machine-learning expertise and multiple trials to choose the right method and hyperparameters. This makes them less accessible for numerous engineering situations. Additionally, there is an inherent trade-off between training speed and accuracy, with faster methods sometimes compromising precision. In our paper, we demonstrate that a recently released general-purpose transformer-based classification model, TabPFN, is both fast and accurate. Notably, it requires no dataset-specific training to assess new tabular data. TabPFN is a Prior-Data Fitted Network, which undergoes a one-time offline training across a broad spectrum of synthetic datasets and performs in-context learning. We evaluated TabPFN's efficacy across eight engineering design classification problems, contrasting it with seven other algorithms, including a state-of-the-art AutoML method. For these classification challenges, TabPFN consistently outperforms in speed and accuracy. It is also the most data-efficient and provides the added advantage of being differentiable and giving uncertainty estimates. Our findings advocate for the potential of pre-trained models that learn from synthetic data and require no domain-specific tuning to make data-driven engineering design accessible to a broader community and open ways to efficient general-purpose models valid across applications. Furthermore, we share a benchmark problem set for evaluating new classification algorithms in engineering design.

Computer-Aided Design (CAD) model reconstruction from point clouds is an important problem at the intersection of computer vision, graphics, and machine learning; it saves the designer significant time when iterating on in-the-wild objects. Recent advancements in this direction achieve relatively reliable semantic segmentation but still struggle to produce an adequate topology of the CAD model. In this work, we analyze the current state of the art for that ill-posed task and identify shortcomings of existing methods. We propose a hybrid analytic-neural reconstruction scheme that bridges the gap between segmented point clouds and structured CAD models and can be readily combined with different segmentation backbones. Moreover, to power the surface fitting stage, we propose a novel implicit neural representation of freeform surfaces, driving up the performance of our overall CAD reconstruction scheme. We extensively evaluate our method on the popular ABC benchmark of CAD models and set a new state-of-the-art for that dataset. Project page: https://www.obukhov.ai/point2cad}{https://www.obukhov.ai/point2cad.

Large language models (LLMs) have shown remarkable performance on many different Natural Language Processing (NLP) tasks. Prompt engineering plays a key role in adding more to the already existing abilities of LLMs to achieve significant performance gains on various NLP tasks. Prompt engineering requires composing natural language instructions called prompts to elicit knowledge from LLMs in a structured way. Unlike previous state-of-the-art (SoTA) models, prompt engineering does not require extensive parameter re-training or fine-tuning based on the given NLP task and thus solely operates on the embedded knowledge of LLMs. Additionally, LLM enthusiasts can intelligently extract LLMs' knowledge through a basic natural language conversational exchange or prompt engineering, allowing more and more people even without deep mathematical machine learning background to experiment with LLMs. With prompt engineering gaining popularity in the last two years, researchers have come up with numerous engineering techniques around designing prompts to improve accuracy of information extraction from the LLMs. In this paper, we summarize different prompting techniques and club them together based on different NLP tasks that they have been used for. We further granularly highlight the performance of these prompting strategies on various datasets belonging to that NLP task, talk about the corresponding LLMs used, present a taxonomy diagram and discuss the possible SoTA for specific datasets. In total, we read and present a survey of 44 research papers which talk about 39 different prompting methods on 29 different NLP tasks of which most of them have been published in the last two years.

Artificial Intelligence (AI), with ChatGPT as a prominent example, has recently taken center stage in various domains including higher education, particularly in Computer Science and Engineering (CSE). The AI revolution brings both convenience and controversy, offering substantial benefits while lacking formal guidance on their application. The primary objective of this work is to comprehensively analyze the pedagogical potential of ChatGPT in CSE education, understanding its strengths and limitations from the perspectives of educators and learners. We employ a systematic approach, creating a diverse range of educational practice problems within CSE field, focusing on various subjects such as data science, programming, AI, machine learning, networks, and more. According to our examinations, certain question types, like conceptual knowledge queries, typically do not pose significant challenges to ChatGPT, and thus, are excluded from our analysis. Alternatively, we focus our efforts on developing more in-depth and personalized questions and project-based tasks. These questions are presented to ChatGPT, followed by interactions to assess its effectiveness in delivering complete and meaningful responses. To this end, we propose a comprehensive five-factor reliability analysis framework to evaluate the responses. This assessment aims to identify when ChatGPT excels and when it faces challenges. Our study concludes with a correlation analysis, delving into the relationships among subjects, task types, and limiting factors. This analysis offers valuable insights to enhance ChatGPT's utility in CSE education, providing guidance to educators and students regarding its reliability and efficacy.

Code quality is and will be a crucial factor while developing new software code, requiring appropriate tools to ensure functional and reliable code. Machine learning techniques are still rarely used for software engineering tools, missing out the potential benefits of its application. Natural language processing has shown the potential to process text data regarding a variety of tasks. We argue, that such models can also show similar benefits for software code processing. In this paper, we investigate how models used for natural language processing can be trained upon software code. We introduce a data retrieval pipeline for software code and train a model upon Java software code. The resulting model, JavaBERT, shows a high accuracy on the masked language modeling task showing its potential for software engineering tools.

Transformers exhibit impressive capabilities but are often regarded as black boxes due to challenges in understanding the complex nonlinear relationships between features. Interpreting machine learning models is of paramount importance to mitigate risks, and mechanistic interpretability is in particular of current interest as it opens up a window for guiding manual modifications and reverse-engineering solutions. In this work, we introduce contextual decomposition for transformers (CD-T), extending a prior work on CD for RNNs and CNNs, to address mechanistic interpretation computationally efficiently. CD-T is a flexible interpretation method for transformers. It can capture contributions of combinations of input features or source internal components (e.g. attention heads, feed-forward networks) to (1) final predictions or (2) the output of any target internal component. Using CD-T, we propose a novel algorithm for circuit discovery. On a real-world pathology report classification task: we show CD-T distills a more faithful circuit of attention heads with improved computational efficiency (speed up 2x) than a prior benchmark, path patching. As a versatile interpretation method, CD-T also exhibits exceptional capabilities for local interpretations. CD-T is shown to reliably find words and phrases of contrasting sentiment/topic on SST-2 and AGNews datasets. Through human experiments, we demonstrate CD-T enables users to identify the more accurate of two models and to better trust a model's outputs compared to alternative interpretation methods such as SHAP and LIME.

As researchers and practitioners apply Machine Learning to increasingly more software engineering problems, the approaches they use become more sophisticated. A lot of modern approaches utilize internal code structure in the form of an abstract syntax tree (AST) or its extensions: path-based representation, complex graph combining AST with additional edges. Even though the process of extracting ASTs from code can be done with different parsers, the impact of choosing a parser on the final model quality remains unstudied. Moreover, researchers often omit the exact details of extracting particular code representations. In this work, we evaluate two models, namely Code2Seq and TreeLSTM, in the method name prediction task backed by eight different parsers for the Java language. To unify the process of data preparation with different parsers, we develop SuperParser, a multi-language parser-agnostic library based on PathMiner. SuperParser facilitates the end-to-end creation of datasets suitable for training and evaluation of ML models that work with structural information from source code. Our results demonstrate that trees built by different parsers vary in their structure and content. We then analyze how this diversity affects the models' quality and show that the quality gap between the most and least suitable parsers for both models turns out to be significant. Finally, we discuss other features of the parsers that researchers and practitioners should take into account when selecting a parser along with the impact on the models' quality. The code of SuperParser is publicly available at https://doi.org/10.5281/zenodo.6366591. We also publish Java-norm, the dataset we use to evaluate the models: https://doi.org/10.5281/zenodo.6366599.

Pathogen identification is pivotal in diagnosing, treating, and preventing diseases, crucial for controlling infections and safeguarding public health. Traditional alignment-based methods, though widely used, are computationally intense and reliant on extensive reference databases, often failing to detect novel pathogens due to their low sensitivity and specificity. Similarly, conventional machine learning techniques, while promising, require large annotated datasets and extensive feature engineering and are prone to overfitting. Addressing these challenges, we introduce PathoLM, a cutting-edge pathogen language model optimized for the identification of pathogenicity in bacterial and viral sequences. Leveraging the strengths of pre-trained DNA models such as the Nucleotide Transformer, PathoLM requires minimal data for fine-tuning, thereby enhancing pathogen detection capabilities. It effectively captures a broader genomic context, significantly improving the identification of novel and divergent pathogens. We developed a comprehensive data set comprising approximately 30 species of viruses and bacteria, including ESKAPEE pathogens, seven notably virulent bacterial strains resistant to antibiotics. Additionally, we curated a species classification dataset centered specifically on the ESKAPEE group. In comparative assessments, PathoLM dramatically outperforms existing models like DciPatho, demonstrating robust zero-shot and few-shot capabilities. Furthermore, we expanded PathoLM-Sp for ESKAPEE species classification, where it showed superior performance compared to other advanced deep learning methods, despite the complexities of the task.

The DISL dataset features a collection of 514,506 unique Solidity files that have been deployed to Ethereum mainnet. It caters to the need for a large and diverse dataset of real-world smart contracts. DISL serves as a resource for developing machine learning systems and for benchmarking software engineering tools designed for smart contracts. By aggregating every verified smart contract from Etherscan up to January 15, 2024, DISL surpasses existing datasets in size and recency.

The abundance of data has given machine learning considerable momentum in natural sciences and engineering, though modeling of physical processes is often difficult. A particularly tough problem is the efficient representation of geometric boundaries. Triangularized geometric boundaries are well understood and ubiquitous in engineering applications. However, it is notoriously difficult to integrate them into machine learning approaches due to their heterogeneity with respect to size and orientation. In this work, we introduce an effective theory to model particle-boundary interactions, which leads to our new Boundary Graph Neural Networks (BGNNs) that dynamically modify graph structures to obey boundary conditions. The new BGNNs are tested on complex 3D granular flow processes of hoppers, rotating drums and mixers, which are all standard components of modern industrial machinery but still have complicated geometry. BGNNs are evaluated in terms of computational efficiency as well as prediction accuracy of particle flows and mixing entropies. BGNNs are able to accurately reproduce 3D granular flows within simulation uncertainties over hundreds of thousands of simulation timesteps. Most notably, in our experiments, particles stay within the geometric objects without using handcrafted conditions or restrictions.

In text documents such as news articles, the content and key events usually revolve around a subset of all the entities mentioned in a document. These entities, often deemed as salient entities, provide useful cues of the aboutness of a document to a reader. Identifying the salience of entities was found helpful in several downstream applications such as search, ranking, and entity-centric summarization, among others. Prior work on salient entity detection mainly focused on machine learning models that require heavy feature engineering. We show that fine-tuning medium-sized language models with a cross-encoder style architecture yields substantial performance gains over feature engineering approaches. To this end, we conduct a comprehensive benchmarking of four publicly available datasets using models representative of the medium-sized pre-trained language model family. Additionally, we show that zero-shot prompting of instruction-tuned language models yields inferior results, indicating the task's uniqueness and complexity.

This study presents an explainable artificial intelligent (XAI) model for predicting pile driving vibrations in Bangkok's soft clay subsoil. A deep neural network was developed using a dataset of 1,018 real-world pile driving measurements, encompassing variations in pile dimensions, hammer characteristics, sensor locations, and vibration measurement axes. The model achieved a mean absolute error (MAE) of 0.276, outperforming traditional empirical methods and other machine learning approaches such as XGBoost and CatBoost. SHapley Additive exPlanations (SHAP) analysis was employed to interpret the model's predictions, revealing complex relationships between input features and peak particle velocity (PPV). Distance from the pile driving location emerged as the most influential factor, followed by hammer weight and pile size. Non-linear relationships and threshold effects were observed, providing new insights into vibration propagation in soft clay. A web-based application was developed to facilitate adoption by practicing engineers, bridging the gap between advanced machine learning techniques and practical engineering applications. This research contributes to the field of geotechnical engineering by offering a more accurate and nuanced approach to predicting pile driving vibrations, with implications for optimizing construction practices and mitigating environmental impacts in urban areas. The model and its source code are publicly available, promoting transparency and reproducibility in geotechnical research.

Linear time-invariant state space models (SSM) are a classical model from engineering and statistics, that have recently been shown to be very promising in machine learning through the Structured State Space sequence model (S4). A core component of S4 involves initializing the SSM state matrix to a particular matrix called a HiPPO matrix, which was empirically important for S4's ability to handle long sequences. However, the specific matrix that S4 uses was actually derived in previous work for a particular time-varying dynamical system, and the use of this matrix as a time-invariant SSM had no known mathematical interpretation. Consequently, the theoretical mechanism by which S4 models long-range dependencies actually remains unexplained. We derive a more general and intuitive formulation of the HiPPO framework, which provides a simple mathematical interpretation of S4 as a decomposition onto exponentially-warped Legendre polynomials, explaining its ability to capture long dependencies. Our generalization introduces a theoretically rich class of SSMs that also lets us derive more intuitive S4 variants for other bases such as the Fourier basis, and explains other aspects of training S4, such as how to initialize the important timescale parameter. These insights improve S4's performance to 86% on the Long Range Arena benchmark, with 96% on the most difficult Path-X task.

Understanding and identifying the causes behind developers' emotions (e.g., Frustration caused by `delays in merging pull requests') can be crucial towards finding solutions to problems and fostering collaboration in open-source communities. Effectively identifying such information in the high volume of communications across the different project channels, such as chats, emails, and issue comments, requires automated recognition of emotions and their causes. To enable this automation, large-scale software engineering-specific datasets that can be used to train accurate machine learning models are required. However, such datasets are expensive to create with the variety and informal nature of software projects' communication channels. In this paper, we explore zero-shot LLMs that are pre-trained on massive datasets but without being fine-tuned specifically for the task of detecting emotion causes in software engineering: ChatGPT, GPT-4, and flan-alpaca. Our evaluation indicates that these recently available models can identify emotion categories when given detailed emotions, although they perform worse than the top-rated models. For emotion cause identification, our results indicate that zero-shot LLMs are effective at recognizing the correct emotion cause with a BLEU-2 score of 0.598. To highlight the potential use of these techniques, we conduct a case study of the causes of Frustration in the last year of development of a popular open-source project, revealing several interesting insights.

Code has been shown to be effective in enhancing the mathematical reasoning abilities of large language models due to its precision and accuracy. Previous works involving continued mathematical pretraining often include code that utilizes math-related packages, which are primarily designed for fields such as engineering, machine learning, signal processing, or module testing, rather than being directly focused on mathematical reasoning. In this paper, we introduce a novel method for generating mathematical code accompanied with corresponding reasoning steps for continued pretraining. Our approach begins with the construction of a high-quality mathematical continued pretraining dataset by incorporating math-related web data, code using mathematical packages, math textbooks, and synthetic data. Next, we construct reasoning steps by extracting LaTeX expressions, the conditions needed for the expressions, and the results of the expressions from the previously collected dataset. Based on this extracted information, we generate corresponding code to accurately capture the mathematical reasoning process. Appending the generated code to each reasoning step results in data consisting of paired natural language reasoning steps and their corresponding code. Combining this data with the original dataset results in a 19.2B-token high-performing mathematical pretraining corpus, which we name MathCode-Pile. Training several popular base models with this corpus significantly improves their mathematical abilities, leading to the creation of the MathCoder2 family of models. All of our data processing and training code is open-sourced, ensuring full transparency and easy reproducibility of the entire data collection and training pipeline. The code is released at https://github.com/mathllm/MathCoder2 .

Generalist foundation models such as GPT-4 have displayed surprising capabilities in a wide variety of domains and tasks. Yet, there is a prevalent assumption that they cannot match specialist capabilities of fine-tuned models. For example, most explorations to date on medical competency benchmarks have leveraged domain-specific training, as exemplified by efforts on BioGPT and Med-PaLM. We build on a prior study of GPT-4's capabilities on medical challenge benchmarks in the absence of special training. Rather than using simple prompting to highlight the model's out-of-the-box capabilities, we perform a systematic exploration of prompt engineering. We find that prompting innovation can unlock deeper specialist capabilities and show that GPT-4 easily tops prior leading results for medical benchmarks. The prompting methods we explore are general purpose, and make no specific use of domain expertise, removing the need for expert-curated content. Our experimental design carefully controls for overfitting during the prompt engineering process. We introduce Medprompt, based on a composition of several prompting strategies. With Medprompt, GPT-4 achieves state-of-the-art results on all nine of the benchmark datasets in the MultiMedQA suite. The method outperforms leading specialist models such as Med-PaLM 2 by a significant margin with an order of magnitude fewer calls to the model. Steering GPT-4 with Medprompt achieves a 27% reduction in error rate on the MedQA dataset over the best methods to date achieved with specialist models and surpasses a score of 90% for the first time. Beyond medical problems, we show the power of Medprompt to generalize to other domains and provide evidence for the broad applicability of the approach via studies of the strategy on exams in electrical engineering, machine learning, philosophy, accounting, law, nursing, and clinical psychology.

Foundation models (FM), such as large language models (LLMs), which are large-scale machine learning (ML) models, have demonstrated remarkable adaptability in various downstream software engineering (SE) tasks, such as code completion, code understanding, and software development. As a result, FM leaderboards, especially those hosted on cloud platforms, have become essential tools for SE teams to compare and select the best third-party FMs for their specific products and purposes. However, the lack of standardized guidelines for FM evaluation and comparison threatens the transparency of FM leaderboards and limits stakeholders' ability to perform effective FM selection. As a first step towards addressing this challenge, our research focuses on understanding how these FM leaderboards operate in real-world scenarios ("leaderboard operations") and identifying potential leaderboard pitfalls and areas for improvement ("leaderboard smells"). In this regard, we perform a multivocal literature review to collect up to 721 FM leaderboards, after which we examine their documentation and engage in direct communication with leaderboard operators to understand their workflow patterns. Using card sorting and negotiated agreement, we identify 5 unique workflow patterns and develop a domain model that outlines the essential components and their interaction within FM leaderboards. We then identify 8 unique types of leaderboard smells in LBOps. By mitigating these smells, SE teams can improve transparency, accountability, and collaboration in current LBOps practices, fostering a more robust and responsible ecosystem for FM comparison and selection.

As the capabilities of code large language models (LLMs) continue to expand, their applications across diverse code intelligence domains are rapidly increasing. However, most existing datasets only evaluate limited application domains. To address this gap, we have developed a comprehensive code evaluation dataset FullStack Bench focusing on full-stack programming, which encompasses a wide range of application domains (e.g., basic programming, data analysis, software engineering, mathematics, and machine learning). Besides, to assess multilingual programming capabilities, in FullStack Bench, we design real-world instructions and corresponding unit test cases from 16 widely-used programming languages to reflect real-world usage scenarios rather than simple translations. Moreover, we also release an effective code sandbox execution tool (i.e., SandboxFusion) supporting various programming languages and packages to evaluate the performance of our FullStack Bench efficiently. Comprehensive experimental results on our FullStack Bench demonstrate the necessity and effectiveness of our FullStack Bench and SandboxFusion.

Chinese word segmentation has entered the deep learning era which greatly reduces the hassle of feature engineering. Recently, some researchers attempted to treat it as character-level translation, which further simplified model designing, but there is a performance gap between the translation-based approach and other methods. This motivates our work, in which we apply the best practices from low-resource neural machine translation to supervised Chinese segmentation. We examine a series of techniques including regularization, data augmentation, objective weighting, transfer learning, and ensembling. Compared to previous works, our low-resource translation-based method maintains the effortless model design, yet achieves the same result as state of the art in the constrained evaluation without using additional data.

This case study investigates the task of job classification in a real-world setting, where the goal is to determine whether an English-language job posting is appropriate for a graduate or entry-level position. We explore multiple approaches to text classification, including supervised approaches such as traditional models like Support Vector Machines (SVMs) and state-of-the-art deep learning methods such as DeBERTa. We compare them with Large Language Models (LLMs) used in both few-shot and zero-shot classification settings. To accomplish this task, we employ prompt engineering, a technique that involves designing prompts to guide the LLMs towards the desired output. Specifically, we evaluate the performance of two commercially available state-of-the-art GPT-3.5-based language models, text-davinci-003 and gpt-3.5-turbo. We also conduct a detailed analysis of the impact of different aspects of prompt engineering on the model's performance. Our results show that, with a well-designed prompt, a zero-shot gpt-3.5-turbo classifier outperforms all other models, achieving a 6% increase in Precision@95% Recall compared to the best supervised approach. Furthermore, we observe that the wording of the prompt is a critical factor in eliciting the appropriate "reasoning" in the model, and that seemingly minor aspects of the prompt significantly affect the model's performance.

Machine learning is now used in many applications thanks to its ability to predict, generate, or discover patterns from large quantities of data. However, the process of collecting and transforming data for practical use is intricate. Even in today's digital era, where substantial data is generated daily, it is uncommon for it to be readily usable; most often, it necessitates meticulous manual data preparation. The haste in developing new models can frequently result in various shortcomings, potentially posing risks when deployed in real-world scenarios (eg social discrimination, critical failures), leading to the failure or substantial escalation of costs in AI-based projects. This chapter provides a comprehensive overview of established methodological tools, enriched by our practical experience, in the development of datasets for machine learning. Initially, we develop the tasks involved in dataset development and offer insights into their effective management (including requirements, design, implementation, evaluation, distribution, and maintenance). Then, we provide more details about the implementation process which includes data collection, transformation, and quality evaluation. Finally, we address practical considerations regarding dataset distribution and maintenance.

Artificial intelligence (AI), and especially its sub-field of Machine Learning (ML), are impacting the daily lives of everyone with their ubiquitous applications. In recent years, AI researchers and practitioners have introduced principles and guidelines to build systems that make reliable and trustworthy decisions. From a practical perspective, conventional ML systems process historical data to extract the features that are consequently used to train ML models that perform the desired task. However, in practice, a fundamental challenge arises when the system needs to be operationalized and deployed to evolve and operate in real-life environments continuously. To address this challenge, Machine Learning Operations (MLOps) have emerged as a potential recipe for standardizing ML solutions in deployment. Although MLOps demonstrated great success in streamlining ML processes, thoroughly defining the specifications of robust MLOps approaches remains of great interest to researchers and practitioners. In this paper, we provide a comprehensive overview of the trustworthiness property of MLOps systems. Specifically, we highlight technical practices to achieve robust MLOps systems. In addition, we survey the existing research approaches that address the robustness aspects of ML systems in production. We also review the tools and software available to build MLOps systems and summarize their support to handle the robustness aspects. Finally, we present the open challenges and propose possible future directions and opportunities within this emerging field. The aim of this paper is to provide researchers and practitioners working on practical AI applications with a comprehensive view to adopt robust ML solutions in production environments.

Machine learning is playing an increasingly significant role in emerging mobile application domains such as AR/VR, ADAS, etc. Accordingly, hardware architects have designed customized hardware for machine learning algorithms, especially neural networks, to improve compute efficiency. However, machine learning is typically just one processing stage in complex end-to-end applications, involving multiple components in a mobile Systems-on-a-chip (SoC). Focusing only on ML accelerators loses bigger optimization opportunity at the system (SoC) level. This paper argues that hardware architects should expand the optimization scope to the entire SoC. We demonstrate one particular case-study in the domain of continuous computer vision where camera sensor, image signal processor (ISP), memory, and NN accelerator are synergistically co-designed to achieve optimal system-level efficiency.

This review gives an overview of the development of machine learning in geoscience. A thorough analysis of the co-developments of machine learning applications throughout the last 70 years relates the recent enthusiasm for machine learning to developments in geoscience. I explore the shift of kriging towards a mainstream machine learning method and the historic application of neural networks in geoscience, following the general trend of machine learning enthusiasm through the decades. Furthermore, this chapter explores the shift from mathematical fundamentals and knowledge in software development towards skills in model validation, applied statistics, and integrated subject matter expertise. The review is interspersed with code examples to complement the theoretical foundations and illustrate model validation and machine learning explainability for science. The scope of this review includes various shallow machine learning methods, e.g. Decision Trees, Random Forests, Support-Vector Machines, and Gaussian Processes, as well as, deep neural networks, including feed-forward neural networks, convolutional neural networks, recurrent neural networks and generative adversarial networks. Regarding geoscience, the review has a bias towards geophysics but aims to strike a balance with geochemistry, geostatistics, and geology, however excludes remote sensing, as this would exceed the scope. In general, I aim to provide context for the recent enthusiasm surrounding deep learning with respect to research, hardware, and software developments that enable successful application of shallow and deep machine learning in all disciplines of Earth science.

Feature engineering has become one of the most important steps to improve model prediction performance, and to produce quality datasets. However, this process requires non-trivial domain-knowledge which involves a time-consuming process. Thereby, automating such process has become an active area of research and of interest in industrial applications. In this paper, a novel method, called Meta-learning and Causality Based Feature Engineering (MACFE), is proposed; our method is based on the use of meta-learning, feature distribution encoding, and causality feature selection. In MACFE, meta-learning is used to find the best transformations, then the search is accelerated by pre-selecting "original" features given their causal relevance. Experimental evaluations on popular classification datasets show that MACFE can improve the prediction performance across eight classifiers, outperforms the current state-of-the-art methods in average by at least 6.54%, and obtains an improvement of 2.71% over the best previous works.

The final goal of all industrial machine learning (ML) projects is to develop ML products and rapidly bring them into production. However, it is highly challenging to automate and operationalize ML products and thus many ML endeavors fail to deliver on their expectations. The paradigm of Machine Learning Operations (MLOps) addresses this issue. MLOps includes several aspects, such as best practices, sets of concepts, and development culture. However, MLOps is still a vague term and its consequences for researchers and professionals are ambiguous. To address this gap, we conduct mixed-method research, including a literature review, a tool review, and expert interviews. As a result of these investigations, we provide an aggregated overview of the necessary principles, components, and roles, as well as the associated architecture and workflows. Furthermore, we furnish a definition of MLOps and highlight open challenges in the field. Finally, this work provides guidance for ML researchers and practitioners who want to automate and operate their ML products with a designated set of technologies.

This paper describes a machine learning method to automate reading of cockpit gauges, using a CNN to invert affine transformations and deduce aircraft states from instrument images. Validated with synthetic images of a turn-and-bank indicator, this research introduces methods such as generating datasets from a single image, the 'Clean Training Principle' for optimal noise-free training, and CNN interpolation for continuous value predictions from categorical data. It also offers insights into hyperparameter optimization and ML system software engineering.

Machine learning techniques are effective for building predictive models because they identify patterns in large datasets. Development of a model for complex real-life problems often stop at the point of publication, proof of concept or when made accessible through some mode of deployment. However, a model in the medical domain risks becoming obsolete as patient demographics, systems and clinical practices change. The maintenance and monitoring of predictive model performance post-publication is crucial to enable their safe and effective long-term use. We will assess the infrastructure required to monitor the outputs of a machine learning algorithm, and present two scenarios with examples of monitoring and updates of models, firstly on a breast cancer prognosis model trained on public longitudinal data, and secondly on a neurodegenerative stratification algorithm that is currently being developed and tested in clinic.

Contemporary intelligent systems incorporate software components, including machine learning components. As they grow in complexity and data volume such machine learning systems face unique quality challenges like scalability and performance. To overcome them, engineers may often use specific architectural patterns, however their impact on ML systems is difficult to quantify. The effect of software architecture on traditional systems is well studied, however more work is needed in the area of machine learning systems. This study proposes a framework for quantitative assessment of architectural patterns in ML systems, focusing on scalability and performance metrics for cost-effective CPU-based inference. We integrate these metrics into a systematic evaluation process for selection of architectural patterns and demonstrate its application through a case study. The approach shown in the paper should enable software architects to objectively analyze and select optimal patterns, addressing key challenges in ML system design.

Automating machine learning has achieved remarkable technological developments in recent years, and building an automated machine learning pipeline is now an essential task. The model ensemble is the technique of combining multiple models to get a better and more robust model. However, existing automated machine learning tends to be simplistic in handling the model ensemble, where the ensemble strategy is fixed, such as stacked generalization. There have been many techniques on different ensemble methods, especially ensemble selection, and the fixed ensemble strategy limits the upper limit of the model's performance. In this article, we present a novel framework for automated machine learning. Our framework incorporates advances in dynamic ensemble selection, and to our best knowledge, our approach is the first in the field of AutoML to search and optimize ensemble strategies. In the comparison experiments, our method outperforms the state-of-the-art automated machine learning frameworks with the same CPU time in 42 classification datasets from the OpenML platform. Ablation experiments on our framework validate the effectiveness of our proposed method.

Applying DevOps practices to machine learning system is termed as MLOps and machine learning systems evolve on new data unlike traditional systems on requirements. The objective of MLOps is to establish a connection between different open-source tools to construct a pipeline that can automatically perform steps to construct a dataset, train the machine learning model and deploy the model to the production as well as store different versions of model and dataset. Benefits of MLOps is to make sure the fast delivery of the new trained models to the production to have accurate results. Furthermore, MLOps practice impacts the overall quality of the software products and is completely dependent on open-source tools and selection of relevant open-source tools is considered as challenged while a generalized method to select an appropriate open-source tools is desirable. In this paper, we present a framework for recommendation system that processes the contextual information (e.g., nature of data, type of the data) of the machine learning project and recommends a relevant toolchain (tech-stack) for the operationalization of machine learning systems. To check the applicability of the proposed framework, four different approaches i.e., rule-based, random forest, decision trees and k-nearest neighbors were investigated where precision, recall and f-score is measured, the random forest out classed other approaches with highest f-score value of 0.66.

Fully automating machine learning pipelines is one of the key challenges of current artificial intelligence research, since practical machine learning often requires costly and time-consuming human-powered processes such as model design, algorithm development, and hyperparameter tuning. In this paper, we verify that automated architecture search synergizes with the effect of gradient-based meta learning. We adopt the progressive neural architecture search liu:pnas_google:DBLP:journals/corr/abs-1712-00559 to find optimal architectures for meta-learners. The gradient based meta-learner whose architecture was automatically found achieved state-of-the-art results on the 5-shot 5-way Mini-ImageNet classification problem with 74.65% accuracy, which is 11.54% improvement over the result obtained by the first gradient-based meta-learner called MAML finn:maml:DBLP:conf/icml/FinnAL17. To our best knowledge, this work is the first successful neural architecture search implementation in the context of meta learning.

Machine learning research has advanced in multiple aspects, including model structures and learning methods. The effort to automate such research, known as AutoML, has also made significant progress. However, this progress has largely focused on the architecture of neural networks, where it has relied on sophisticated expert-designed layers as building blocks---or similarly restrictive search spaces. Our goal is to show that AutoML can go further: it is possible today to automatically discover complete machine learning algorithms just using basic mathematical operations as building blocks. We demonstrate this by introducing a novel framework that significantly reduces human bias through a generic search space. Despite the vastness of this space, evolutionary search can still discover two-layer neural networks trained by backpropagation. These simple neural networks can then be surpassed by evolving directly on tasks of interest, e.g. CIFAR-10 variants, where modern techniques emerge in the top algorithms, such as bilinear interactions, normalized gradients, and weight averaging. Moreover, evolution adapts algorithms to different task types: e.g., dropout-like techniques appear when little data is available. We believe these preliminary successes in discovering machine learning algorithms from scratch indicate a promising new direction for the field.

Machine learning (ML) systems are rapidly increasing in size, are acquiring new capabilities, and are increasingly deployed in high-stakes settings. As with other powerful technologies, safety for ML should be a leading research priority. In response to emerging safety challenges in ML, such as those introduced by recent large-scale models, we provide a new roadmap for ML Safety and refine the technical problems that the field needs to address. We present four problems ready for research, namely withstanding hazards ("Robustness"), identifying hazards ("Monitoring"), reducing inherent model hazards ("Alignment"), and reducing systemic hazards ("Systemic Safety"). Throughout, we clarify each problem's motivation and provide concrete research directions.

Machine Learning (ML) has the potential to revolutionise the field of automotive aerodynamics, enabling split-second flow predictions early in the design process. However, the lack of open-source training data for realistic road cars, using high-fidelity CFD methods, represents a barrier to their development. To address this, a high-fidelity open-source (CC-BY-SA) public dataset for automotive aerodynamics has been generated, based on 500 parametrically morphed variants of the widely-used DrivAer notchback generic vehicle. Mesh generation and scale-resolving CFD was executed using consistent and validated automatic workflows representative of the industrial state-of-the-art. Geometries and rich aerodynamic data are published in open-source formats. To our knowledge, this is the first large, public-domain dataset for complex automotive configurations generated using high-fidelity CFD.

Weather radar is the primary tool used by forecasters to detect and warn for tornadoes in near-real time. In order to assist forecasters in warning the public, several algorithms have been developed to automatically detect tornadic signatures in weather radar observations. Recently, Machine Learning (ML) algorithms, which learn directly from large amounts of labeled data, have been shown to be highly effective for this purpose. Since tornadoes are extremely rare events within the corpus of all available radar observations, the selection and design of training datasets for ML applications is critical for the performance, robustness, and ultimate acceptance of ML algorithms. This study introduces a new benchmark dataset, TorNet to support development of ML algorithms in tornado detection and prediction. TorNet contains full-resolution, polarimetric, Level-II WSR-88D data sampled from 10 years of reported storm events. A number of ML baselines for tornado detection are developed and compared, including a novel deep learning (DL) architecture capable of processing raw radar imagery without the need for manual feature extraction required for existing ML algorithms. Despite not benefiting from manual feature engineering or other preprocessing, the DL model shows increased detection performance compared to non-DL and operational baselines. The TorNet dataset, as well as source code and model weights of the DL baseline trained in this work, are made freely available.

Machine learning models always make a prediction, even when it is likely to be inaccurate. This behavior should be avoided in many decision support applications, where mistakes can have severe consequences. Albeit already studied in 1970, machine learning with rejection recently gained interest. This machine learning subfield enables machine learning models to abstain from making a prediction when likely to make a mistake. This survey aims to provide an overview on machine learning with rejection. We introduce the conditions leading to two types of rejection, ambiguity and novelty rejection, which we carefully formalize. Moreover, we review and categorize strategies to evaluate a model's predictive and rejective quality. Additionally, we define the existing architectures for models with rejection and describe the standard techniques for learning such models. Finally, we provide examples of relevant application domains and show how machine learning with rejection relates to other machine learning research areas.

Machine learning is a prevalent approach to tame the complexity of design space exploration for domain-specific architectures. Using ML for design space exploration poses challenges. First, it's not straightforward to identify the suitable algorithm from an increasing pool of ML methods. Second, assessing the trade-offs between performance and sample efficiency across these methods is inconclusive. Finally, lack of a holistic framework for fair, reproducible, and objective comparison across these methods hinders progress of adopting ML-aided architecture design space exploration and impedes creating repeatable artifacts. To mitigate these challenges, we introduce ArchGym, an open-source gym and easy-to-extend framework that connects diverse search algorithms to architecture simulators. To demonstrate utility, we evaluate ArchGym across multiple vanilla and domain-specific search algorithms in designing custom memory controller, deep neural network accelerators, and custom SoC for AR/VR workloads, encompassing over 21K experiments. Results suggest that with unlimited samples, ML algorithms are equally favorable to meet user-defined target specification if hyperparameters are tuned; no solution is necessarily better than another (e.g., reinforcement learning vs. Bayesian methods). We coin the term hyperparameter lottery to describe the chance for a search algorithm to find an optimal design provided meticulously selected hyperparameters. The ease of data collection and aggregation in ArchGym facilitates research in ML-aided architecture design space exploration. As a case study, we show this advantage by developing a proxy cost model with an RMSE of 0.61% that offers a 2,000-fold reduction in simulation time. Code and data for ArchGym is available at https://bit.ly/ArchGym.

Modern machine learning requires system designers to specify aspects of the learning pipeline, such as losses, architectures, and optimizers. Meta-learning, or learning-to-learn, instead aims to learn those aspects, and promises to unlock greater capabilities with less manual effort. One particularly ambitious goal of meta-learning is to train general-purpose in-context learning algorithms from scratch, using only black-box models with minimal inductive bias. Such a model takes in training data, and produces test-set predictions across a wide range of problems, without any explicit definition of an inference model, training loss, or optimization algorithm. In this paper we show that Transformers and other black-box models can be meta-trained to act as general-purpose in-context learners. We characterize transitions between algorithms that generalize, algorithms that memorize, and algorithms that fail to meta-train at all, induced by changes in model size, number of tasks, and meta-optimization. We further show that the capabilities of meta-trained algorithms are bottlenecked by the accessible state size (memory) determining the next prediction, unlike standard models which are thought to be bottlenecked by parameter count. Finally, we propose practical interventions such as biasing the training distribution that improve the meta-training and meta-generalization of general-purpose in-context learning algorithms.

Machine learning methods can be a valuable aid in the scientific process, but they need to face challenging settings where data come from inhomogeneous experimental conditions. Recent meta-learning methods have made significant progress in multi-task learning, but they rely on black-box neural networks, resulting in high computational costs and limited interpretability. Leveraging the structure of the learning problem, we argue that multi-environment generalization can be achieved using a simpler learning model, with an affine structure with respect to the learning task. Crucially, we prove that this architecture can identify the physical parameters of the system, enabling interpreable learning. We demonstrate the competitive generalization performance and the low computational cost of our method by comparing it to state-of-the-art algorithms on physical systems, ranging from toy models to complex, non-analytical systems. The interpretability of our method is illustrated with original applications to physical-parameter-induced adaptation and to adaptive control.

Machine learning (ML) has become crucial in modern life, with growing interest from researchers and the public. Despite its potential, a significant entry barrier prevents widespread adoption, making it challenging for non-experts to understand and implement ML techniques. The increasing desire to leverage ML is counterbalanced by its technical complexity, creating a gap between potential and practical application. This work introduces asanAI, an offline-first, open-source, no-code machine learning toolkit designed for users of all skill levels. It allows individuals to design, debug, train, and test ML models directly in a web browser, eliminating the need for software installations and coding. The toolkit runs on any device with a modern web browser, including smartphones, and ensures user privacy through local computations while utilizing WebGL for enhanced GPU performance. Users can quickly experiment with neural networks and train custom models using various data sources, supported by intuitive visualizations of network structures and data flows. asanAI simplifies the teaching of ML concepts in educational settings and is released under an open-source MIT license, encouraging modifications. It also supports exporting models in industry-ready formats, empowering a diverse range of users to effectively learn and apply machine learning in their projects. The proposed toolkit is successfully utilized by researchers of ScaDS.AI to swiftly draft and test machine learning ideas, by trainers to effectively educate enthusiasts, and by teachers to introduce contemporary ML topics in classrooms with minimal effort and high clarity.

With the booming demand for machine learning applications, it has been recognized that the number of knowledgeable data scientists can not scale with the growing data volumes and application needs in our digital world. In response to this demand, several automated machine learning (AutoML) frameworks have been developed to fill the gap of human expertise by automating the process of building machine learning pipelines. Each framework comes with different heuristics-based design decisions. In this study, we present a comprehensive evaluation and comparison of the performance characteristics of six popular AutoML frameworks, namely, AutoWeka, AutoSKlearn, TPOT, Recipe, ATM, and SmartML, across 100 data sets from established AutoML benchmark suites. Our experimental evaluation considers different aspects for its comparison, including the performance impact of several design decisions, including time budget, size of search space, meta-learning, and ensemble construction. The results of our study reveal various interesting insights that can significantly guide and impact the design of AutoML frameworks.

Due to the cost of developing and training deep learning models from scratch, machine learning engineers have begun to reuse pre-trained models (PTMs) and fine-tune them for downstream tasks. PTM registries known as "model hubs" support engineers in distributing and reusing deep learning models. PTM packages include pre-trained weights, documentation, model architectures, datasets, and metadata. Mining the information in PTM packages will enable the discovery of engineering phenomena and tools to support software engineers. However, accessing this information is difficult - there are many PTM registries, and both the registries and the individual packages may have rate limiting for accessing the data. We present an open-source dataset, PTMTorrent, to facilitate the evaluation and understanding of PTM packages. This paper describes the creation, structure, usage, and limitations of the dataset. The dataset includes a snapshot of 5 model hubs and a total of 15,913 PTM packages. These packages are represented in a uniform data schema for cross-hub mining. We describe prior uses of this data and suggest research opportunities for mining using our dataset. The PTMTorrent dataset (v1) is available at: https://app.globus.org/file-manager?origin_id=55e17a6e-9d8f-11ed-a2a2-8383522b48d9&origin_path=%2F~%2F. Our dataset generation tools are available on GitHub: https://doi.org/10.5281/zenodo.7570357.

The quality of underlying training data is very crucial for building performant machine learning models with wider generalizabilty. However, current machine learning (ML) tools lack streamlined processes for improving the data quality. So, getting data quality insights and iteratively pruning the errors to obtain a dataset which is most representative of downstream use cases is still an ad-hoc manual process. Our work addresses this data tooling gap, required to build improved ML workflows purely through data-centric techniques. More specifically, we introduce a systematic framework for (1) finding noisy or mislabelled samples in the dataset and, (2) identifying the most informative samples, which when included in training would provide maximal model performance lift. We demonstrate the efficacy of our framework on public as well as private enterprise datasets of two Fortune 500 companies, and are confident this work will form the basis for ML teams to perform more intelligent data discovery and pruning.

Intrusion detection systems (IDS) for the Internet of Things (IoT) systems can use AI-based models to ensure secure communications. IoT systems tend to have many connected devices producing massive amounts of data with high dimensionality, which requires complex models. Complex models have notorious problems such as overfitting, low interpretability, and high computational complexity. Adding model complexity penalty (i.e., regularization) can ease overfitting, but it barely helps interpretability and computational efficiency. Feature engineering can solve these issues; hence, it has become critical for IDS in large-scale IoT systems to reduce the size and dimensionality of data, resulting in less complex models with excellent performance, smaller data storage, and fast detection. This paper proposes a new feature engineering method called LEMDA (Light feature Engineering based on the Mean Decrease in Accuracy). LEMDA applies exponential decay and an optional sensitivity factor to select and create the most informative features. The proposed method has been evaluated and compared to other feature engineering methods using three IoT datasets and four AI/ML models. The results show that LEMDA improves the F1 score performance of all the IDS models by an average of 34% and reduces the average training and detection times in most cases.

To enable automatic disassembly of different product types with uncertain conditions and degrees of wear in remanufacturing, agile production systems that can adapt dynamically to changing requirements are needed. Machine learning algorithms can be employed due to their generalization capabilities of learning from various types and variants of products. However, in reality, datasets with a diversity of samples that can be used to train models are difficult to obtain in the initial period. This may cause bad performances when the system tries to adapt to new unseen input data in the future. In order to generate large datasets for different learning purposes, in our project, we present a Blender add-on named MotorFactory to generate customized mesh models of various motor instances. MotorFactory allows to create mesh models which, complemented with additional add-ons, can be further used to create synthetic RGB images, depth images, normal images, segmentation ground truth masks, and 3D point cloud datasets with point-wise semantic labels. The created synthetic datasets may be used for various tasks including motor type classification, object detection for decentralized material transfer tasks, part segmentation for disassembly and handling tasks, or even reinforcement learning-based robotics control or view-planning.

The 2021 NeurIPS Machine Learning for Combinatorial Optimization (ML4CO) competition was designed with the goal of improving state-of-the-art combinatorial optimization solvers by replacing key heuristic components with machine learning models. The competition's main scientific question was the following: is machine learning a viable option for improving traditional combinatorial optimization solvers on specific problem distributions, when historical data is available? This was motivated by the fact that in many practical scenarios, the data changes only slightly between the repetitions of a combinatorial optimization problem, and this is an area where machine learning models are particularly powerful at. This paper summarizes the solution and lessons learned by the Huawei EI-OROAS team in the dual task of the competition. The submission of our team achieved the second place in the final ranking, with a very close distance to the first spot. In addition, our solution was ranked first consistently for several weekly leaderboard updates before the final evaluation. We provide insights gained from a large number of experiments, and argue that a simple Graph Convolutional Neural Network (GCNNs) can achieve state-of-the-art results if trained and tuned properly.

With the continuous and vast increase in the amount of data in our digital world, it has been acknowledged that the number of knowledgeable data scientists can not scale to address these challenges. Thus, there was a crucial need for automating the process of building good machine learning models. In the last few years, several techniques and frameworks have been introduced to tackle the challenge of automating the process of Combined Algorithm Selection and Hyper-parameter tuning (CASH) in the machine learning domain. The main aim of these techniques is to reduce the role of the human in the loop and fill the gap for non-expert machine learning users by playing the role of the domain expert. In this paper, we present a comprehensive survey for the state-of-the-art efforts in tackling the CASH problem. In addition, we highlight the research work of automating the other steps of the full complex machine learning pipeline (AutoML) from data understanding till model deployment. Furthermore, we provide comprehensive coverage for the various tools and frameworks that have been introduced in this domain. Finally, we discuss some of the research directions and open challenges that need to be addressed in order to achieve the vision and goals of the AutoML process.

In order to fully harness the potential of machine learning, it is crucial to establish a system that renders the field more accessible and less daunting for individuals who may not possess a comprehensive understanding of its intricacies. The paper describes the design of a system that integrates AutoML, XAI, and synthetic data generation to provide a great UX design for users. The system allows users to navigate and harness the power of machine learning while abstracting its complexities and providing high usability. The paper proposes two novel classifiers, Logistic Regression Forest and Support Vector Tree, for enhanced model performance, achieving 96\% accuracy on a diabetes dataset and 93\% on a survey dataset. The paper also introduces a model-dependent local interpreter called MEDLEY and evaluates its interpretation against LIME, Greedy, and Parzen. Additionally, the paper introduces LLM-based synthetic data generation, library-based data generation, and enhancing the original dataset with GAN. The findings on synthetic data suggest that enhancing the original dataset with GAN is the most reliable way to generate synthetic data, as evidenced by KS tests, standard deviation, and feature importance. The authors also found that GAN works best for quantitative datasets.

Machine learning techniques have deeply rooted in our everyday life. However, since it is knowledge- and labor-intensive to pursue good learning performance, human experts are heavily involved in every aspect of machine learning. In order to make machine learning techniques easier to apply and reduce the demand for experienced human experts, automated machine learning (AutoML) has emerged as a hot topic with both industrial and academic interest. In this paper, we provide an up to date survey on AutoML. First, we introduce and define the AutoML problem, with inspiration from both realms of automation and machine learning. Then, we propose a general AutoML framework that not only covers most existing approaches to date but also can guide the design for new methods. Subsequently, we categorize and review the existing works from two aspects, i.e., the problem setup and the employed techniques. Finally, we provide a detailed analysis of AutoML approaches and explain the reasons underneath their successful applications. We hope this survey can serve as not only an insightful guideline for AutoML beginners but also an inspiration for future research.

Most machine learning (ML) systems assume stationary and matching data distributions during training and deployment. This is often a false assumption. When ML models are deployed on real devices, data distributions often shift over time due to changes in environmental factors, sensor characteristics, and task-of-interest. While it is possible to have a human-in-the-loop to monitor for distribution shifts and engineer new architectures in response to these shifts, such a setup is not cost-effective. Instead, non-stationary automated ML (AutoML) models are needed. This paper presents the Encoder-Adaptor-Reconfigurator (EAR) framework for efficient continual learning under domain shifts. The EAR framework uses a fixed deep neural network (DNN) feature encoder and trains shallow networks on top of the encoder to handle novel data. The EAR framework is capable of 1) detecting when new data is out-of-distribution (OOD) by combining DNNs with hyperdimensional computing (HDC), 2) identifying low-parameter neural adaptors to adapt the model to the OOD data using zero-shot neural architecture search (ZS-NAS), and 3) minimizing catastrophic forgetting on previous tasks by progressively growing the neural architecture as needed and dynamically routing data through the appropriate adaptors and reconfigurators for handling domain-incremental and class-incremental continual learning. We systematically evaluate our approach on several benchmark datasets for domain adaptation and demonstrate strong performance compared to state-of-the-art algorithms for OOD detection and few-/zero-shot NAS.

This paper introduces the Encog library for Java and C#, a scalable, adaptable, multiplatform machine learning framework that was 1st released in 2008. Encog allows a variety of machine learning models to be applied to datasets using regression, classification, and clustering. Various supported machine learning models can be used interchangeably with minimal recoding. Encog uses efficient multithreaded code to reduce training time by exploiting modern multicore processors. The current version of Encog can be downloaded from http://www.encog.org.

Trained machine learning models are increasingly used to perform high-impact tasks in areas such as law enforcement, medicine, education, and employment. In order to clarify the intended use cases of machine learning models and minimize their usage in contexts for which they are not well suited, we recommend that released models be accompanied by documentation detailing their performance characteristics. In this paper, we propose a framework that we call model cards, to encourage such transparent model reporting. Model cards are short documents accompanying trained machine learning models that provide benchmarked evaluation in a variety of conditions, such as across different cultural, demographic, or phenotypic groups (e.g., race, geographic location, sex, Fitzpatrick skin type) and intersectional groups (e.g., age and race, or sex and Fitzpatrick skin type) that are relevant to the intended application domains. Model cards also disclose the context in which models are intended to be used, details of the performance evaluation procedures, and other relevant information. While we focus primarily on human-centered machine learning models in the application fields of computer vision and natural language processing, this framework can be used to document any trained machine learning model. To solidify the concept, we provide cards for two supervised models: One trained to detect smiling faces in images, and one trained to detect toxic comments in text. We propose model cards as a step towards the responsible democratization of machine learning and related AI technology, increasing transparency into how well AI technology works. We hope this work encourages those releasing trained machine learning models to accompany model releases with similar detailed evaluation numbers and other relevant documentation.

Choosing which properties of the data to use as input to multivariate decision algorithms -- a.k.a. feature selection -- is an important step in solving any problem with machine learning. While there is a clear trend towards training sophisticated deep networks on large numbers of relatively unprocessed inputs (so-called automated feature engineering), for many tasks in physics, sets of theoretically well-motivated and well-understood features already exist. Working with such features can bring many benefits, including greater interpretability, reduced training and run time, and enhanced stability and robustness. We develop a new feature selection method based on Distance Correlation (DisCo), and demonstrate its effectiveness on the tasks of boosted top- and W-tagging. Using our method to select features from a set of over 7,000 energy flow polynomials, we show that we can match the performance of much deeper architectures, by using only ten features and two orders-of-magnitude fewer model parameters.

Data-driven modeling based on machine learning (ML) is showing enormous potential for weather forecasting. Rapid progress has been made with impressive results for some applications. The uptake of ML methods could be a game-changer for the incremental progress in traditional numerical weather prediction (NWP) known as the 'quiet revolution' of weather forecasting. The computational cost of running a forecast with standard NWP systems greatly hinders the improvements that can be made from increasing model resolution and ensemble sizes. An emerging new generation of ML models, developed using high-quality reanalysis datasets like ERA5 for training, allow forecasts that require much lower computational costs and that are highly-competitive in terms of accuracy. Here, we compare for the first time ML-generated forecasts with standard NWP-based forecasts in an operational-like context, initialized from the same initial conditions. Focusing on deterministic forecasts, we apply common forecast verification tools to assess to what extent a data-driven forecast produced with one of the recently developed ML models (PanguWeather) matches the quality and attributes of a forecast from one of the leading global NWP systems (the ECMWF IFS). The results are very promising, with comparable skill for both global metrics and extreme events, when verified against both the operational analysis and synoptic observations. Increasing forecast smoothness and bias drift with forecast lead time are identified as current drawbacks of ML-based forecasts. A new NWP paradigm is emerging relying on inference from ML models and state-of-the-art analysis and reanalysis datasets for forecast initialization and model training.

Machine learning research has long focused on models rather than datasets, and prominent datasets are used for common ML tasks without regard to the breadth, difficulty, and faithfulness of the underlying problems. Neglecting the fundamental importance of data has given rise to inaccuracy, bias, and fragility in real-world applications, and research is hindered by saturation across existing dataset benchmarks. In response, we present DataPerf, a community-led benchmark suite for evaluating ML datasets and data-centric algorithms. We aim to foster innovation in data-centric AI through competition, comparability, and reproducibility. We enable the ML community to iterate on datasets, instead of just architectures, and we provide an open, online platform with multiple rounds of challenges to support this iterative development. The first iteration of DataPerf contains five benchmarks covering a wide spectrum of data-centric techniques, tasks, and modalities in vision, speech, acquisition, debugging, and diffusion prompting, and we support hosting new contributed benchmarks from the community. The benchmarks, online evaluation platform, and baseline implementations are open source, and the MLCommons Association will maintain DataPerf to ensure long-term benefits to academia and industry.

High-quality machine learning (ML)-ready datasets play a foundational role in developing new artificial intelligence (AI) models or fine-tuning existing models for scientific applications such as weather and climate analysis. Unfortunately, despite the growing development of new deep learning models for weather and climate, there is a scarcity of curated, pre-processed machine learning (ML)-ready datasets. Curating such high-quality datasets for developing new models is challenging particularly because the modality of the input data varies significantly for different downstream tasks addressing different atmospheric scales (spatial and temporal). Here we introduce WxC-Bench (Weather and Climate Bench), a multi-modal dataset designed to support the development of generalizable AI models for downstream use-cases in weather and climate research. WxC-Bench is designed as a dataset of datasets for developing ML-models for a complex weather and climate system, addressing selected downstream tasks as machine learning phenomenon. WxC-Bench encompasses several atmospheric processes from meso-beta (20 - 200 km) scale to synoptic scales (2500 km), such as aviation turbulence, hurricane intensity and track monitoring, weather analog search, gravity wave parameterization, and natural language report generation. We provide a comprehensive description of the dataset and also present a technical validation for baseline analysis. The dataset and code to prepare the ML-ready data have been made publicly available on Hugging Face -- https://huggingface.co/datasets/nasa-impact/WxC-Bench

Decision-based adversarial attacks construct inputs that fool a machine-learning model into making targeted mispredictions by making only hard-label queries. For the most part, these attacks have been applied directly to isolated neural network models. However, in practice, machine learning models are just a component of a much larger system. By adding just a single preprocessor in front of a classifier, we find that state-of-the-art query-based attacks are as much as seven times less effective at attacking a prediction pipeline than attacking the machine learning model alone. Hence, attacks that are unaware of this invariance inevitably waste a large number of queries to re-discover or overcome it. We, therefore, develop techniques to first reverse-engineer the preprocessor and then use this extracted information to attack the end-to-end system. Our extraction method requires only a few hundred queries to learn the preprocessors used by most publicly available model pipelines, and our preprocessor-aware attacks recover the same efficacy as just attacking the model alone. The code can be found at https://github.com/google-research/preprocessor-aware-black-box-attack.

Machine learning (ML) holds great potential for accurately forecasting treatment outcomes over time, which could ultimately enable the adoption of more individualized treatment strategies in many practical applications. However, a significant challenge that has been largely overlooked by the ML literature on this topic is the presence of informative sampling in observational data. When instances are observed irregularly over time, sampling times are typically not random, but rather informative -- depending on the instance's characteristics, past outcomes, and administered treatments. In this work, we formalize informative sampling as a covariate shift problem and show that it can prohibit accurate estimation of treatment outcomes if not properly accounted for. To overcome this challenge, we present a general framework for learning treatment outcomes in the presence of informative sampling using inverse intensity-weighting, and propose a novel method, TESAR-CDE, that instantiates this framework using Neural CDEs. Using a simulation environment based on a clinical use case, we demonstrate the effectiveness of our approach in learning under informative sampling.

Exploiting the recent advancements in artificial intelligence, showcased by ChatGPT and DALL-E, in real-world applications necessitates vast, domain-specific, and publicly accessible datasets. Unfortunately, the scarcity of such datasets poses a significant challenge for researchers aiming to apply these breakthroughs in engineering design. Synthetic datasets emerge as a viable alternative. However, practitioners are often uncertain about generating high-quality datasets that accurately represent real-world data and are suitable for the intended downstream applications. This study aims to fill this knowledge gap by proposing comprehensive guidelines for generating, annotating, and validating synthetic datasets. The trade-offs and methods associated with each of these aspects are elaborated upon. Further, the practical implications of these guidelines are illustrated through the creation of a turbo-compressors dataset. The study underscores the importance of thoughtful sampling methods to ensure the appropriate size, diversity, utility, and realism of a dataset. It also highlights that design diversity does not equate to performance diversity or realism. By employing test sets that represent uniform, real, or task-specific samples, the influence of sample size and sampling strategy is scrutinized. Overall, this paper offers valuable insights for researchers intending to create and publish synthetic datasets for engineering design, thereby paving the way for more effective applications of AI advancements in the field. The code and data for the dataset and methods are made publicly accessible at https://github.com/cyrilpic/radcomp .

Machine learning for time-series forecasting remains a key area of research. Despite successful application of many machine learning techniques, relating computational efficiency to forecast error remains an under-explored domain. This paper addresses this topic through a series of real-time experiments to quantify the relationship between computational cost and forecast error using meteorological nowcasting as an example use-case. We employ a variety of popular regression techniques (XGBoost, FC-MLP, Transformer, and LSTM) for multi-horizon, short-term forecasting of three variables (temperature, wind speed, and cloud cover) for multiple locations. During a 5-day live experiment, 4000 data sources were streamed for training and inferencing 144 models per hour. These models were parameterized to explore forecast error for two computational cost minimization methods: a novel auto-adaptive data reduction technique (Variance Horizon) and a performance-based concept drift-detection mechanism. Forecast error of all model variations were benchmarked in real-time against a state-of-the-art numerical weather prediction model. Performance was assessed using classical and novel evaluation metrics. Results indicate that using the Variance Horizon reduced computational usage by more than 50\%, while increasing between 0-15\% in error. Meanwhile, performance-based retraining reduced computational usage by up to 90\% while also improving forecast error by up to 10\%. Finally, the combination of both the Variance Horizon and performance-based retraining outperformed other model configurations by up to 99.7\% when considering error normalized to computational usage.

The widespread adoption of machine learning algorithms necessitates hardware acceleration to ensure efficient performance. This acceleration relies on custom matrix engines that operate on full or reduced-precision floating-point arithmetic. However, conventional floating-point implementations can be power hungry. This paper proposes a method to improve the energy efficiency of the matrix engines used in machine learning algorithm acceleration. Our approach leverages approximate normalization within the floating-point multiply-add units as a means to reduce their hardware complexity, without sacrificing overall machine-learning model accuracy. Hardware synthesis results show that this technique reduces area and power consumption roughly by 16% and 13% on average for Bfloat16 format. Also, the error introduced in transformer model accuracy is 1% on average, for the most efficient configuration of the proposed approach.

Machine learning (ML) has become a ubiquitous tool across various domains of data mining and big data analysis. The efficacy of ML models depends heavily on high-quality datasets, which are often complicated by the presence of missing values. Consequently, the performance and generalization of ML models are at risk in the face of such datasets. This paper aims to examine the nuanced impact of missing values on ML workflows, including their types, causes, and consequences. Our analysis focuses on the challenges posed by missing values, including biased inferences, reduced predictive power, and increased computational burdens. The paper further explores strategies for handling missing values, including imputation techniques and removal strategies, and investigates how missing values affect model evaluation metrics and introduces complexities in cross-validation and model selection. The study employs case studies and real-world examples to illustrate the practical implications of addressing missing values. Finally, the discussion extends to future research directions, emphasizing the need for handling missing values ethically and transparently. The primary goal of this paper is to provide insights into the pervasive impact of missing values on ML models and guide practitioners toward effective strategies for achieving robust and reliable model outcomes.

The recent progress of AI can be largely attributed to large language models (LLMs). However, their escalating memory requirements introduce challenges for machine learning (ML) researchers and engineers. Addressing this requires developers to partition a large model to distribute it across multiple GPUs or TPUs. This necessitates considerable coding and intricate configuration efforts with existing model parallel tools, such as Megatron-LM, DeepSpeed, and Alpa. These tools require users' expertise in machine learning systems (MLSys), creating a bottleneck in LLM development, particularly for developers without MLSys background. In this work, we present Redco, a lightweight and user-friendly tool crafted to automate distributed training and inference for LLMs, as well as to simplify ML pipeline development. The design of Redco emphasizes two key aspects. Firstly, to automate model parallism, our study identifies two straightforward rules to generate tensor parallel strategies for any given LLM. Integrating these rules into Redco facilitates effortless distributed LLM training and inference, eliminating the need of additional coding or complex configurations. We demonstrate the effectiveness by applying Redco on a set of LLM architectures, such as GPT-J, LLaMA, T5, and OPT, up to the size of 66B. Secondly, we propose a mechanism that allows for the customization of diverse ML pipelines through the definition of merely three functions, eliminating redundant and formulaic code like multi-host related processing. This mechanism proves adaptable across a spectrum of ML algorithms, from foundational language modeling to complex algorithms like meta-learning and reinforcement learning. Consequently, Redco implementations exhibit much fewer code lines compared to their official counterparts.

Machine learning (ML) has been increasingly used in a variety of domains, while solving ML programming tasks poses unique challenges because of the fundamentally different nature and construction from general programming tasks, especially for developers who do not have ML backgrounds. Automatic code generation that produces a code snippet from a natural language description can be a promising technique to accelerate ML programming tasks. In recent years, although many deep learning-based neural code generation models have been proposed with high accuracy, the fact that most of them are mainly evaluated on general programming tasks calls into question their effectiveness and usefulness in ML programming tasks. In this paper, we set out to investigate the effectiveness of existing neural code generation models on ML programming tasks. For our analysis, we select six state-of-the-art neural code generation models, and evaluate their performance on four widely used ML libraries, with newly-created 83K pairs of natural-language described ML programming tasks. Our empirical study reveals some good, bad, and missing aspects of neural code generation models on ML tasks, with a few major ones listed below. (Good) Neural code generation models perform significantly better on ML tasks than on non-ML tasks. (Bad) Most of the generated code is semantically incorrect. (Bad) Code generation models cannot significantly improve developers' completion time. (Good) The generated code can help developers write more correct code by providing developers with clues for using correct APIs. (Missing) The observation from our user study reveals the missing aspects of code generation for ML tasks, e.g., decomposing code generation for divide-and-conquer into two tasks: API sequence identification and API usage generation.

Many engineering organizations are reimplementing and extending deep neural networks from the research community. We describe this process as deep learning model reengineering. Deep learning model reengineering - reusing, reproducing, adapting, and enhancing state-of-the-art deep learning approaches - is challenging for reasons including under-documented reference models, changing requirements, and the cost of implementation and testing. In addition, individual engineers may lack expertise in software engineering, yet teams must apply knowledge of software engineering and deep learning to succeed. Prior work has examined on DL systems from a "product" view, examining defects from projects regardless of the engineers' purpose. Our study is focused on reengineering activities from a "process" view, and focuses on engineers specifically engaged in the reengineering process. Our goal is to understand the characteristics and challenges of deep learning model reengineering. We conducted a case study of this phenomenon, focusing on the context of computer vision. Our results draw from two data sources: defects reported in open-source reeengineering projects, and interviews conducted with open-source project contributors and the leaders of a reengineering team. Our results describe how deep learning-based computer vision techniques are reengineered, analyze the distribution of defects in this process, and discuss challenges and practices. Integrating our quantitative and qualitative data, we proposed a novel reengineering workflow. Our findings inform several future directions, including: measuring additional unknown aspects of model reengineering; standardizing engineering practices to facilitate reengineering; and developing tools to support model reengineering and model reuse.

Automated machine learning (AutoML) is the sub-field of machine learning that aims at automating, to some extend, all stages of the design of a machine learning system. In the context of supervised learning, AutoML is concerned with feature extraction, pre processing, model design and post processing. Major contributions and achievements in AutoML have been taking place during the recent decade. We are therefore in perfect timing to look back and realize what we have learned. This chapter aims to summarize the main findings in the early years of AutoML. More specifically, in this chapter an introduction to AutoML for supervised learning is provided and an historical review of progress in this field is presented. Likewise, the main paradigms of AutoML are described and research opportunities are outlined.

This paper presents a machine-learning study for solar inverter power regulation in a remote microgrid. Machine learning models for active and reactive power control are respectively trained using an ensemble learning method. Then, unlike conventional schemes that make inferences on a central server in the far-end control center, the proposed scheme deploys the trained models on an embedded edge-computing device near the inverter to reduce the communication delay. Experiments on a real embedded device achieve matched results as on the desktop PC, with about 0.1ms time cost for each inference input.

Edge Computing (EC) has gained significant traction in recent years, promising enhanced efficiency by integrating Artificial Intelligence (AI) capabilities at the edge. While the focus has primarily been on the deployment and inference of Machine Learning (ML) models at the edge, the training aspect remains less explored. This survey delves into Edge Learning (EL), specifically the optimization of ML model training at the edge. The objective is to comprehensively explore diverse approaches and methodologies in EL, synthesize existing knowledge, identify challenges, and highlight future trends. Utilizing Scopus' advanced search, relevant literature on EL was identified, revealing a concentration of research efforts in distributed learning methods, particularly Federated Learning (FL). This survey further provides a guideline for comparing techniques used to optimize ML for edge learning, along with an exploration of different frameworks, libraries, and simulation tools available for EL. In doing so, the paper contributes to a holistic understanding of the current landscape and future directions in the intersection of edge computing and machine learning, paving the way for informed comparisons between optimization methods and techniques designed for edge learning.

Interpretability in machine learning (ML) is crucial for high stakes decisions and troubleshooting. In this work, we provide fundamental principles for interpretable ML, and dispel common misunderstandings that dilute the importance of this crucial topic. We also identify 10 technical challenge areas in interpretable machine learning and provide history and background on each problem. Some of these problems are classically important, and some are recent problems that have arisen in the last few years. These problems are: (1) Optimizing sparse logical models such as decision trees; (2) Optimization of scoring systems; (3) Placing constraints into generalized additive models to encourage sparsity and better interpretability; (4) Modern case-based reasoning, including neural networks and matching for causal inference; (5) Complete supervised disentanglement of neural networks; (6) Complete or even partial unsupervised disentanglement of neural networks; (7) Dimensionality reduction for data visualization; (8) Machine learning models that can incorporate physics and other generative or causal constraints; (9) Characterization of the "Rashomon set" of good models; and (10) Interpretable reinforcement learning. This survey is suitable as a starting point for statisticians and computer scientists interested in working in interpretable machine learning.

This paper presents our approach to accelerate computer architecture simulation by leveraging machine learning techniques. Traditional computer architecture simulations are time-consuming, making it challenging to explore different design choices efficiently. Our proposed model utilizes a combination of application features and micro-architectural features to predict the performance of an application. These features are derived from simulations of a small portion of the application. We demonstrate the effectiveness of our approach by building and evaluating a machine learning model that offers significant speedup in architectural exploration. This model demonstrates the ability to predict IPC values for the testing data with a root mean square error of less than 0.1.

Machine learning models can make critical errors that are easily hidden within vast amounts of data. Such errors often run counter to rules based on human intuition. However, rules based on human knowledge are challenging to scale or to even formalize. We thereby seek to infer statistical rules from the data and quantify the extent to which a model has learned them. We propose a framework SQRL that integrates logic-based methods with statistical inference to derive these rules from a model's training data without supervision. We further show how to adapt models at test time to reduce rule violations and produce more coherent predictions. SQRL generates up to 300K rules over datasets from vision, tabular, and language settings. We uncover up to 158K violations of those rules by state-of-the-art models for classification, object detection, and data imputation. Test-time adaptation reduces these violations by up to 68.7% with relative performance improvement up to 32%. SQRL is available at https://github.com/DebugML/sqrl.

Deep learning has been successful in automating the design of features in machine learning pipelines. However, the algorithms optimizing neural network parameters remain largely hand-designed and computationally inefficient. We study if we can use deep learning to directly predict these parameters by exploiting the past knowledge of training other networks. We introduce a large-scale dataset of diverse computational graphs of neural architectures - DeepNets-1M - and use it to explore parameter prediction on CIFAR-10 and ImageNet. By leveraging advances in graph neural networks, we propose a hypernetwork that can predict performant parameters in a single forward pass taking a fraction of a second, even on a CPU. The proposed model achieves surprisingly good performance on unseen and diverse networks. For example, it is able to predict all 24 million parameters of a ResNet-50 achieving a 60% accuracy on CIFAR-10. On ImageNet, top-5 accuracy of some of our networks approaches 50%. Our task along with the model and results can potentially lead to a new, more computationally efficient paradigm of training networks. Our model also learns a strong representation of neural architectures enabling their analysis.

Neural networks are sensitive to hyper-parameter and architecture choices. Automated Machine Learning (AutoML) is a promising paradigm for automating these choices. Current ML software libraries, however, are quite limited in handling the dynamic interactions among the components of AutoML. For example, efficientNAS algorithms, such as ENAS and DARTS, typically require an implementation coupling between the search space and search algorithm, the two key components in AutoML. Furthermore, implementing a complex search flow, such as searching architectures within a loop of searching hardware configurations, is difficult. To summarize, changing the search space, search algorithm, or search flow in current ML libraries usually requires a significant change in the program logic. In this paper, we introduce a new way of programming AutoML based on symbolic programming. Under this paradigm, ML programs are mutable, thus can be manipulated easily by another program. As a result, AutoML can be reformulated as an automated process of symbolic manipulation. With this formulation, we decouple the triangle of the search algorithm, the search space and the child program. This decoupling makes it easy to change the search space and search algorithm (without and with weight sharing), as well as to add search capabilities to existing code and implement complex search flows. We then introduce PyGlove, a new Python library that implements this paradigm. Through case studies on ImageNet and NAS-Bench-101, we show that with PyGlove users can easily convert a static program into a search space, quickly iterate on the search spaces and search algorithms, and craft complex search flows to achieve better results.

Many machine learning algorithms are trained and evaluated by splitting data from a single source into training and test sets. While such focus on in-distribution learning scenarios has led to interesting advancement, it has not been able to tell if models are relying on dataset biases as shortcuts for successful prediction (e.g., using snow cues for recognising snowmobiles), resulting in biased models that fail to generalise when the bias shifts to a different class. The cross-bias generalisation problem has been addressed by de-biasing training data through augmentation or re-sampling, which are often prohibitive due to the data collection cost (e.g., collecting images of a snowmobile on a desert) and the difficulty of quantifying or expressing biases in the first place. In this work, we propose a novel framework to train a de-biased representation by encouraging it to be different from a set of representations that are biased by design. This tactic is feasible in many scenarios where it is much easier to define a set of biased representations than to define and quantify bias. We demonstrate the efficacy of our method across a variety of synthetic and real-world biases; our experiments show that the method discourages models from taking bias shortcuts, resulting in improved generalisation. Source code is available at https://github.com/clovaai/rebias.

We demonstrate that self-learning techniques like entropy minimization and pseudo-labeling are simple and effective at improving performance of a deployed computer vision model under systematic domain shifts. We conduct a wide range of large-scale experiments and show consistent improvements irrespective of the model architecture, the pre-training technique or the type of distribution shift. At the same time, self-learning is simple to use in practice because it does not require knowledge or access to the original training data or scheme, is robust to hyperparameter choices, is straight-forward to implement and requires only a few adaptation epochs. This makes self-learning techniques highly attractive for any practitioner who applies machine learning algorithms in the real world. We present state-of-the-art adaptation results on CIFAR10-C (8.5% error), ImageNet-C (22.0% mCE), ImageNet-R (17.4% error) and ImageNet-A (14.8% error), theoretically study the dynamics of self-supervised adaptation methods and propose a new classification dataset (ImageNet-D) which is challenging even with adaptation.

In recent years, Data Science has become increasingly relevant as a support tool for industry, significantly enhancing decision-making in a way never seen before. In this context, the MLOps discipline emerges as a solution to automate the life cycle of Machine Learning models, ranging from experimentation to monitoring in productive environments. Research results shows MLOps is a constantly evolving discipline, with challenges and solutions for integrating development and production environments, publishing models in production environments, and monitoring models throughout the end to end development lifecycle. This paper contributes to the understanding of MLOps techniques and their most diverse applications.

As the use of Lithium-ion batteries continues to grow, it becomes increasingly important to be able to predict their remaining useful life. This work aims to compare the relative performance of different machine learning algorithms, both traditional machine learning and deep learning, in order to determine the best-performing algorithms for battery cycle life prediction based on minimal data. We investigated 14 different machine learning models that were fed handcrafted features based on statistical data and split into 3 feature groups for testing. For deep learning models, we tested a variety of neural network models including different configurations of standard Recurrent Neural Networks, Gated Recurrent Units, and Long Short Term Memory with and without attention mechanism. Deep learning models were fed multivariate time series signals based on the raw data for each battery across the first 100 cycles. Our experiments revealed that the machine learning algorithms on handcrafted features performed particularly well, resulting in 10-20% average mean absolute percentage error. The best-performing algorithm was the Random Forest Regressor, which gave a minimum 9.8% mean absolute percentage error. Traditional machine learning models excelled due to their capability to comprehend general data set trends. In comparison, deep learning models were observed to perform particularly poorly on raw, limited data. Algorithms like GRU and RNNs that focused on capturing medium-range data dependencies were less adept at recognizing the gradual, slow trends critical for this task. Our investigation reveals that implementing machine learning models with hand-crafted features proves to be more effective than advanced deep learning models for predicting the remaining useful Lithium-ion battery life with limited data availability.

Machine learning (ML) models can fail in unexpected ways in the real world, but not all model failures are equal. With finite time and resources, ML practitioners are forced to prioritize their model debugging and improvement efforts. Through interviews with 13 ML practitioners at Apple, we found that practitioners construct small targeted test sets to estimate an error's nature, scope, and impact on users. We built on this insight in a case study with machine translation models, and developed Angler, an interactive visual analytics tool to help practitioners prioritize model improvements. In a user study with 7 machine translation experts, we used Angler to understand prioritization practices when the input space is infinite, and obtaining reliable signals of model quality is expensive. Our study revealed that participants could form more interesting and user-focused hypotheses for prioritization by analyzing quantitative summary statistics and qualitatively assessing data by reading sentences.

Standard infinite-width limits of neural networks sacrifice the ability for intermediate layers to learn representations from data. Recent work (A theory of representation learning gives a deep generalisation of kernel methods, Yang et al. 2023) modified the Neural Network Gaussian Process (NNGP) limit of Bayesian neural networks so that representation learning is retained. Furthermore, they found that applying this modified limit to a deep Gaussian process gives a practical learning algorithm which they dubbed the deep kernel machine (DKM). However, they only considered the simplest possible setting: regression in small, fully connected networks with e.g. 10 input features. Here, we introduce convolutional deep kernel machines. This required us to develop a novel inter-domain inducing point approximation, as well as introducing and experimentally assessing a number of techniques not previously seen in DKMs, including analogues to batch normalisation, different likelihoods, and different types of top-layer. The resulting model trains in roughly 77 GPU hours, achieving around 99% test accuracy on MNIST, 72% on CIFAR-100, and 92.7% on CIFAR-10, which is SOTA for kernel methods.

As machine learning tasks continue to evolve, the trend has been to gather larger datasets and train increasingly larger models. While this has led to advancements in accuracy, it has also escalated computational costs to unsustainable levels. Addressing this, our work aims to strike a delicate balance between computational efficiency and model accuracy, a persisting challenge in the field. We introduce a novel method that employs core subset selection for reweighting, effectively optimizing both computational time and model performance. By focusing on a strategically selected coreset, our approach offers a robust representation, as it efficiently minimizes the influence of outliers. The re-calibrated weights are then mapped back to and propagated across the entire dataset. Our experimental results substantiate the effectiveness of this approach, underscoring its potential as a scalable and precise solution for model training.

Machine learning (ML) models are only as good as the data they are trained on. But recent studies have found datasets widely used to train and evaluate ML models, e.g. ImageNet, to have pervasive labeling errors. Erroneous labels on the train set hurt ML models' ability to generalize, and they impact evaluation and model selection using the test set. Consequently, learning in the presence of labeling errors is an active area of research, yet this field lacks a comprehensive benchmark to evaluate these methods. Most of these methods are evaluated on a few computer vision datasets with significant variance in the experimental protocols. With such a large pool of methods and inconsistent evaluation, it is also unclear how ML practitioners can choose the right models to assess label quality in their data. To this end, we propose a benchmarking environment AQuA to rigorously evaluate methods that enable machine learning in the presence of label noise. We also introduce a design space to delineate concrete design choices of label error detection models. We hope that our proposed design space and benchmark enable practitioners to choose the right tools to improve their label quality and that our benchmark enables objective and rigorous evaluation of machine learning tools facing mislabeled data.

Accumulation of corporate data in the cloud has attracted more enterprise applications to the cloud creating data gravity. As a consequence, network traffic has become more cloud centric. This increase in cloud centric traffic poses new challenges in designing learning systems for streaming data due to class imbalance. The number of classes plays a vital role in the accuracy of the classifiers built from the data streams. In this paper, we present a vector quantization-based sampling method, which substantially reduces the class imbalance in data streams. We demonstrate its effectiveness by conducting experiments on network traffic and anomaly dataset with commonly used ML model building methods; Multilayered Perceptron on TensorFlow backend, Support Vector Machines, K-Nearest Neighbour, and Random Forests. We built models using parallel processing, batch processing, and randomly selecting samples. We show that the accuracy of classification models improves when the data streams are pre-processed with our method. We used out of the box hyper-parameters of these classifiers and auto sklearn for hyperparameter optimization.

Printed Electronics (PE) stands out as a promisingtechnology for widespread computing due to its distinct attributes, such as low costs and flexible manufacturing. Unlike traditional silicon-based technologies, PE enables stretchable, conformal,and non-toxic hardware. However, PE are constrained by larger feature sizes, making it challenging to implement complex circuits such as machine learning (ML) classifiers. Approximate computing has been proven to reduce the hardware cost of ML circuits such as Multilayer Perceptrons (MLPs). In this paper, we maximize the benefits of approximate computing by integrating hardware approximation into the MLP training process. Due to the discrete nature of hardware approximation, we propose and implement a genetic-based, approximate, hardware-aware training approach specifically designed for printed MLPs. For a 5% accuracy loss, our MLPs achieve over 5x area and power reduction compared to the baseline while outperforming state of-the-art approximate and stochastic printed MLPs.

During a geosteering operation the well path is intentionally adjusted in response to the new data acquired while drilling. To achieve consistent high-quality decisions, especially when drilling in complex environments, decision support systems can help cope with high volumes of data and interpretation complexities. They can assimilate the real-time measurements into a probabilistic earth model and use the updated model for decision recommendations. Recently, machine learning (ML) techniques have enabled a wide range of methods that redistribute computational cost from on-line to off-line calculations. In this paper, we introduce two ML techniques into the geosteering decision support framework. Firstly, a complex earth model representation is generated using a Generative Adversarial Network (GAN). Secondly, a commercial extra-deep electromagnetic simulator is represented using a Forward Deep Neural Network (FDNN). The numerical experiments demonstrate that the combination of the GAN and the FDNN in an ensemble randomized maximum likelihood data assimilation scheme provides real-time estimates of complex geological uncertainty. This yields reduction of geological uncertainty ahead of the drill-bit from the measurements gathered behind and around the well bore.

Machine Learning as a Service (MLaaS) is often provided as a pay-per-query, black-box system to clients. Such a black-box approach not only hinders open replication, validation, and interpretation of model results, but also makes it harder for white-hat researchers to identify vulnerabilities in the MLaaS systems. Model extraction is a promising technique to address these challenges by reverse-engineering black-box models. Since training data is typically unavailable for MLaaS models, this paper focuses on the realistic version of it: data-free model extraction. We propose a data-free model extraction approach, CaBaGe, to achieve higher model extraction accuracy with a small number of queries. Our innovations include (1) a novel experience replay for focusing on difficult training samples; (2) an ensemble of generators for steadily producing diverse synthetic data; and (3) a selective filtering process for querying the victim model with harder, more balanced samples. In addition, we create a more realistic setting, for the first time, where the attacker has no knowledge of the number of classes in the victim training data, and create a solution to learn the number of classes on the fly. Our evaluation shows that CaBaGe outperforms existing techniques on seven datasets -- MNIST, FMNIST, SVHN, CIFAR-10, CIFAR-100, ImageNet-subset, and Tiny ImageNet -- with an accuracy improvement of the extracted models by up to 43.13%. Furthermore, the number of queries required to extract a clone model matching the final accuracy of prior work is reduced by up to 75.7%.

Apache Spark is a popular open-source platform for large-scale data processing that is well-suited for iterative machine learning tasks. In this paper we present MLlib, Spark's open-source distributed machine learning library. MLlib provides efficient functionality for a wide range of learning settings and includes several underlying statistical, optimization, and linear algebra primitives. Shipped with Spark, MLlib supports several languages and provides a high-level API that leverages Spark's rich ecosystem to simplify the development of end-to-end machine learning pipelines. MLlib has experienced a rapid growth due to its vibrant open-source community of over 140 contributors, and includes extensive documentation to support further growth and to let users quickly get up to speed.

Machine learning (ML) has the potential to revolutionize various domains, but its adoption is often hindered by the disconnect between the needs of domain experts and translating these needs into robust and valid ML tools. Despite recent advances in LLM-based co-pilots to democratize ML for non-technical domain experts, these systems remain predominantly focused on model-centric aspects while overlooking critical data-centric challenges. This limitation is problematic in complex real-world settings where raw data often contains complex issues, such as missing values, label noise, and domain-specific nuances requiring tailored handling. To address this we introduce CliMB-DC, a human-guided, data-centric framework for LLM co-pilots that combines advanced data-centric tools with LLM-driven reasoning to enable robust, context-aware data processing. At its core, CliMB-DC introduces a novel, multi-agent reasoning system that combines a strategic coordinator for dynamic planning and adaptation with a specialized worker agent for precise execution. Domain expertise is then systematically incorporated to guide the reasoning process using a human-in-the-loop approach. To guide development, we formalize a taxonomy of key data-centric challenges that co-pilots must address. Thereafter, to address the dimensions of the taxonomy, we integrate state-of-the-art data-centric tools into an extensible, open-source architecture, facilitating the addition of new tools from the research community. Empirically, using real-world healthcare datasets we demonstrate CliMB-DC's ability to transform uncurated datasets into ML-ready formats, significantly outperforming existing co-pilot baselines for handling data-centric challenges. CliMB-DC promises to empower domain experts from diverse domains -- healthcare, finance, social sciences and more -- to actively participate in driving real-world impact using ML.

Despite the great advance of Multimodal Large Language Models (MLLMs) in both instruction dataset building and benchmarking, the independence of training and evaluation makes current MLLMs hard to further improve their capability under the guidance of evaluation results with a relatively low human cost. In this paper, we propose MLLM-DataEngine, a novel closed-loop system that bridges data generation, model training, and evaluation. Within each loop iteration, the MLLM-DataEngine first analyze the weakness of the model based on the evaluation results, then generate a proper incremental dataset for the next training iteration and enhance the model capability iteratively. Compared with previous data collection methods which are separate from the benchmarking, the data generated by MLLM-DataEngine shows better targeting, quality, and correctness. For targeting, we propose an Adaptive Bad-case Sampling module, which adjusts the ratio of different types of data within each incremental dataset based on the benchmarking results. For quality, we resort to GPT-4 to generate high-quality data with each given data type. For correctness, prompt design is critical for the data generation results. Rather than previous hand-crafted prompt, we propose an Interactive Prompt Optimization strategy, which optimizes the prompt with the multi-round interaction between human and GPT, and improve the correctness of generated data greatly. Through extensive experiments, we find our MLLM-DataEngine could boost the MLLM capability in a targeted and automatic manner, with only a few human participation. We hope it could be a general solution for the following MLLMs building. The MLLM-DataEngine has been open-sourced and is now available at https://github.com/opendatalab/MLLM-DataEngine.

Background. The rapid and growing popularity of machine learning (ML) applications has led to an increasing interest in MLOps, that is, the practice of continuous integration and deployment (CI/CD) of ML-enabled systems. Aims. Since changes may affect not only the code but also the ML model parameters and the data themselves, the automation of traditional CI/CD needs to be extended to manage model retraining in production. Method. In this paper, we present an initial investigation of the MLOps practices implemented in a set of ML-enabled systems retrieved from GitHub, focusing on GitHub Actions and CML, two solutions to automate the development workflow. Results. Our preliminary results suggest that the adoption of MLOps workflows in open-source GitHub projects is currently rather limited. Conclusions. Issues are also identified, which can guide future research work.

Compiler architects increasingly look to machine learning when building heuristics for compiler optimization. The promise of automatic heuristic design, freeing the compiler engineer from the complex interactions of program, architecture, and other optimizations, is alluring. However, most machine learning methods cannot replicate even the simplest of the abstract interpretations of data flow analysis that are critical to making good optimization decisions. This must change for machine learning to become the dominant technology in compiler heuristics. To this end, we propose ProGraML - Program Graphs for Machine Learning - a language-independent, portable representation of whole-program semantics for deep learning. To benchmark current and future learning techniques for compiler analyses we introduce an open dataset of 461k Intermediate Representation (IR) files for LLVM, covering five source programming languages, and 15.4M corresponding data flow results. We formulate data flow analysis as an MPNN and show that, using ProGraML, standard analyses can be learned, yielding improved performance on downstream compiler optimization tasks.

Categorical variables often appear in datasets for classification and regression tasks, and they need to be encoded into numerical values before training. Since many encoders have been developed and can significantly impact performance, choosing the appropriate encoder for a task becomes a time-consuming yet important practical issue. This study broadly classifies machine learning models into three categories: 1) ATI models that implicitly perform affine transformations on inputs, such as multi-layer perceptron neural network; 2) Tree-based models that are based on decision trees, such as random forest; and 3) the rest, such as kNN. Theoretically, we prove that the one-hot encoder is the best choice for ATI models in the sense that it can mimic any other encoders by learning suitable weights from the data. We also explain why the target encoder and its variants are the most suitable encoders for tree-based models. This study conducted comprehensive computational experiments to evaluate 14 encoders, including one-hot and target encoders, along with eight common machine-learning models on 28 datasets. The computational results agree with our theoretical analysis. The findings in this study shed light on how to select the suitable encoder for data scientists in fields such as fraud detection, disease diagnosis, etc.

Deep learning has solved a problem that as little as five years ago was thought by many to be intractable - the automatic recognition of patterns in data; and it can do so with accuracy that often surpasses human beings. It has solved problems beyond the realm of traditional, hand-crafted machine learning algorithms and captured the imagination of practitioners trying to make sense out of the flood of data that now inundates our society. As public awareness of the efficacy of DL increases so does the desire to make use of it. But even for highly trained professionals it can be daunting to approach the rapidly increasing body of knowledge produced by experts in the field. Where does one start? How does one determine if a particular model is applicable to their problem? How does one train and deploy such a network? A primer on the subject can be a good place to start. With that in mind, we present an overview of some of the key multilayer ANNs that comprise DL. We also discuss some new automatic architecture optimization protocols that use multi-agent approaches. Further, since guaranteeing system uptime is becoming critical to many computer applications, we include a section on using neural networks for fault detection and subsequent mitigation. This is followed by an exploratory survey of several application areas where DL has emerged as a game-changing technology: anomalous behavior detection in financial applications or in financial time-series forecasting, predictive and prescriptive analytics, medical image processing and analysis and power systems research. The thrust of this review is to outline emerging areas of application-oriented research within the DL community as well as to provide a reference to researchers seeking to use it in their work for what it does best: statistical pattern recognition with unparalleled learning capacity with the ability to scale with information.

Much of the world's most valued data is stored in relational databases and data warehouses, where the data is organized into many tables connected by primary-foreign key relations. However, building machine learning models using this data is both challenging and time consuming. The core problem is that no machine learning method is capable of learning on multiple tables interconnected by primary-foreign key relations. Current methods can only learn from a single table, so the data must first be manually joined and aggregated into a single training table, the process known as feature engineering. Feature engineering is slow, error prone and leads to suboptimal models. Here we introduce an end-to-end deep representation learning approach to directly learn on data laid out across multiple tables. We name our approach Relational Deep Learning (RDL). The core idea is to view relational databases as a temporal, heterogeneous graph, with a node for each row in each table, and edges specified by primary-foreign key links. Message Passing Graph Neural Networks can then automatically learn across the graph to extract representations that leverage all input data, without any manual feature engineering. Relational Deep Learning leads to more accurate models that can be built much faster. To facilitate research in this area, we develop RelBench, a set of benchmark datasets and an implementation of Relational Deep Learning. The data covers a wide spectrum, from discussions on Stack Exchange to book reviews on the Amazon Product Catalog. Overall, we define a new research area that generalizes graph machine learning and broadens its applicability to a wide set of AI use cases.

Classification algorithms have recently found applications in computational physics for the selection of numerical methods or models adapted to the environment and the state of the physical system. For such classification tasks, labeled training data come from numerical simulations and generally correspond to physical fields discretized on a mesh. Three challenging difficulties arise: the lack of training data, their high dimensionality, and the non-applicability of common data augmentation techniques to physics data. This article introduces two algorithms to address these issues, one for dimensionality reduction via feature selection, and one for data augmentation. These algorithms are combined with a wide variety of classifiers for their evaluation. When combined with a stacking ensemble made of six multilayer perceptrons and a ridge logistic regression, they enable reaching an accuracy of 90% on our classification problem for nonlinear structural mechanics.

The advent of Industry 4.0 has precipitated the incorporation of Artificial Intelligence (AI) methods within industrial contexts, aiming to realize intelligent manufacturing, operation as well as maintenance, also known as industrial intelligence. However, intricate industrial milieus, particularly those relating to energy exploration and production, frequently encompass data characterized by long-tailed class distribution, sample imbalance, and domain shift. These attributes pose noteworthy challenges to data-centric Deep Learning (DL) techniques, crucial for the realization of industrial intelligence. The present study centers on the intricate and distinctive industrial scenarios of Nuclear Power Generation (NPG), meticulously scrutinizing the application of DL techniques under the constraints of finite data samples. Initially, the paper expounds on potential employment scenarios for AI across the full life-cycle of NPG. Subsequently, we delve into an evaluative exposition of DL's advancement, grounded in the finite sample perspective. This encompasses aspects such as small-sample learning, few-shot learning, zero-shot learning, and open-set recognition, also referring to the unique data characteristics of NPG. The paper then proceeds to present two specific case studies. The first revolves around the automatic recognition of zirconium alloy metallography, while the second pertains to open-set recognition for signal diagnosis of machinery sensors. These cases, spanning the entirety of NPG's life-cycle, are accompanied by constructive outcomes and insightful deliberations. By exploring and applying DL methodologies within the constraints of finite sample availability, this paper not only furnishes a robust technical foundation but also introduces a fresh perspective toward the secure and efficient advancement and exploitation of this advanced energy source.

Machine learning is the science of credit assignment: finding patterns in observations that predict the consequences of actions and help to improve future performance. Credit assignment is also required for human understanding of how the world works, not only for individuals navigating daily life, but also for academic professionals like historians who interpret the present in light of past events. Here I focus on the history of modern artificial intelligence (AI) which is dominated by artificial neural networks (NNs) and deep learning, both conceptually closer to the old field of cybernetics than to what's been called AI since 1956 (e.g., expert systems and logic programming). A modern history of AI will emphasize breakthroughs outside of the focus of traditional AI text books, in particular, mathematical foundations of today's NNs such as the chain rule (1676), the first NNs (linear regression, circa 1800), and the first working deep learners (1965-). From the perspective of 2022, I provide a timeline of the -- in hindsight -- most important relevant events in the history of NNs, deep learning, AI, computer science, and mathematics in general, crediting those who laid foundations of the field. The text contains numerous hyperlinks to relevant overview sites from my AI Blog. It supplements my previous deep learning survey (2015) which provides hundreds of additional references. Finally, to round it off, I'll put things in a broader historic context spanning the time since the Big Bang until when the universe will be many times older than it is now.

A very simple way to improve the performance of almost any machine learning algorithm is to train many different models on the same data and then to average their predictions. Unfortunately, making predictions using a whole ensemble of models is cumbersome and may be too computationally expensive to allow deployment to a large number of users, especially if the individual models are large neural nets. Caruana and his collaborators have shown that it is possible to compress the knowledge in an ensemble into a single model which is much easier to deploy and we develop this approach further using a different compression technique. We achieve some surprising results on MNIST and we show that we can significantly improve the acoustic model of a heavily used commercial system by distilling the knowledge in an ensemble of models into a single model. We also introduce a new type of ensemble composed of one or more full models and many specialist models which learn to distinguish fine-grained classes that the full models confuse. Unlike a mixture of experts, these specialist models can be trained rapidly and in parallel.

Cardiac ultrasound (US) scanning is a commonly used techniques in cardiology to diagnose the health of the heart and its proper functioning. Therefore, it is necessary to consider ways to automate these tasks and assist medical professionals in classifying and assessing cardiac US images. Machine learning (ML) techniques are regarded as a prominent solution due to their success in numerous applications aimed at enhancing the medical field, including addressing the shortage of echography technicians. However, the limited availability of medical data presents a significant barrier to applying ML in cardiology, particularly regarding US images of the heart. This paper addresses this challenge by introducing the first open graded dataset for Cardiac Assessment and ClassificaTion of UltraSound (CACTUS), which is available online. This dataset contains images obtained from scanning a CAE Blue Phantom and representing various heart views and different quality levels, exceeding the conventional cardiac views typically found in the literature. Additionally, the paper introduces a Deep Learning (DL) framework consisting of two main components. The first component classifies cardiac US images based on the heart view using a Convolutional Neural Network (CNN). The second component uses Transfer Learning (TL) to fine-tune the knowledge from the first component and create a model for grading and assessing cardiac images. The framework demonstrates high performance in both classification and grading, achieving up to 99.43% accuracy and as low as 0.3067 error, respectively. To showcase its robustness, the framework is further fine-tuned using new images representing additional cardiac views and compared to several other state-of-the-art architectures. The framework's outcomes and performance in handling real-time scans were also assessed using a questionnaire answered by cardiac experts.

Deep learning sometimes appears to work in unexpected ways. In pursuit of a deeper understanding of its surprising behaviors, we investigate the utility of a simple yet accurate model of a trained neural network consisting of a sequence of first-order approximations telescoping out into a single empirically operational tool for practical analysis. Across three case studies, we illustrate how it can be applied to derive new empirical insights on a diverse range of prominent phenomena in the literature -- including double descent, grokking, linear mode connectivity, and the challenges of applying deep learning on tabular data -- highlighting that this model allows us to construct and extract metrics that help predict and understand the a priori unexpected performance of neural networks. We also demonstrate that this model presents a pedagogical formalism allowing us to isolate components of the training process even in complex contemporary settings, providing a lens to reason about the effects of design choices such as architecture & optimization strategy, and reveals surprising parallels between neural network learning and gradient boosting.

We propose a deep learning methodology for multivariate regression that is based on pattern recognition that triggers fast learning over sensor data. We used a conversion of sensors-to-image which enables us to take advantage of Computer Vision architectures and training processes. In addition to this data preparation methodology, we explore the use of state-of-the-art architectures to generate regression outputs to predict agricultural crop continuous yield information. Finally, we compare with some of the top models reported in MLCAS2021. We found that using a straightforward training process, we were able to accomplish an MAE of 4.394, RMSE of 5.945, and R^2 of 0.861.

This work proposes a framework for optimizing machine learning algorithms. The practicality of the framework is illustrated using an important case study from the healthcare domain, which is predicting the admission status of emergency department (ED) patients (e.g., admitted vs. discharged) using patient data at the time of triage. The proposed framework can mitigate the crowding problem by proactively planning the patient boarding process. A large retrospective dataset of patient records is obtained from the electronic health record database of all ED visits over three years from three major locations of a healthcare provider in the Midwest of the US. Three machine learning algorithms are proposed: T-XGB, T-ADAB, and T-MLP. T-XGB integrates extreme gradient boosting (XGB) and Tabu Search (TS), T-ADAB integrates Adaboost and TS, and T-MLP integrates multi-layer perceptron (MLP) and TS. The proposed algorithms are compared with the traditional algorithms: XGB, ADAB, and MLP, in which their parameters are tunned using grid search. The three proposed algorithms and the original ones are trained and tested using nine data groups that are obtained from different feature selection methods. In other words, 54 models are developed. Performance was evaluated using five measures: Area under the curve (AUC), sensitivity, specificity, F1, and accuracy. The results show that the newly proposed algorithms resulted in high AUC and outperformed the traditional algorithms. The T-ADAB performs the best among the newly developed algorithms. The AUC, sensitivity, specificity, F1, and accuracy of the best model are 95.4%, 99.3%, 91.4%, 95.2%, 97.2%, respectively.

Learning to Optimize (L2O), a technique that utilizes machine learning to learn an optimization algorithm automatically from data, has gained arising attention in recent years. A generic L2O approach parameterizes the iterative update rule and learns the update direction as a black-box network. While the generic approach is widely applicable, the learned model can overfit and may not generalize well to out-of-distribution test sets. In this paper, we derive the basic mathematical conditions that successful update rules commonly satisfy. Consequently, we propose a novel L2O model with a mathematics-inspired structure that is broadly applicable and generalized well to out-of-distribution problems. Numerical simulations validate our theoretical findings and demonstrate the superior empirical performance of the proposed L2O model.

Cloud Computing (CC) is revolutionizing the way IT resources are delivered to users, allowing them to access and manage their systems with increased cost-effectiveness and simplified infrastructure. However, with the growth of CC comes a host of security risks, including threats to availability, integrity, and confidentiality. To address these challenges, Machine Learning (ML) is increasingly being used by Cloud Service Providers (CSPs) to reduce the need for human intervention in identifying and resolving security issues. With the ability to analyze vast amounts of data, and make high-accuracy predictions, ML can transform the way CSPs approach security. In this paper, we will explore some of the most recent research in the field of ML-based security in Cloud Computing. We will examine the features and effectiveness of a range of ML algorithms, highlighting their unique strengths and potential limitations. Our goal is to provide a comprehensive overview of the current state of ML in cloud security and to shed light on the exciting possibilities that this emerging field has to offer.

This paper introduces a new approach to using Large Language Models (LLMs) for classification tasks, which are typically handled using Machine Learning (ML) models. Unlike ML models that rely heavily on data cleaning and feature engineering, this method streamlines the process using LLMs. This paper proposes a new concept called "Language Model Learning (LML)" powered by a new method called "Data-Augmented Prediction (DAP)". The classification is performed by LLMs using a method similar to humans manually exploring and understanding the data and deciding classifications using data as a reference. Training data is summarized and evaluated to determine the features that lead to the classification of each label the most. In the process of DAP, the system uses the data summary to automatically create a query, which is used to retrieve relevant rows from the dataset. A classification is generated by the LLM using data summary and relevant rows, ensuring satisfactory accuracy even with complex data. Usage of data summary and similar data in DAP ensures context-aware decision-making. The proposed method uses the words "Act as an Explainable Machine Learning Model" in the prompt to enhance the interpretability of the predictions by allowing users to review the logic behind each prediction. In some test cases, the system scored an accuracy above 90%, proving the effectiveness of the system and its potential to outperform conventional ML models in various scenarios. The code is available at https://github.com/Pro-GenAI/LML-DAP

Production deployments in complex systems require ML architectures to be highly efficient and usable against multiple tasks. Particularly demanding are classification problems in which data arrives in a streaming fashion and each class is presented separately. Recent methods with stochastic gradient learning have been shown to struggle in such setups or have limitations like memory buffers, and being restricted to specific domains that disable its usage in real-world scenarios. For this reason, we present a fully differentiable architecture based on the Mixture of Experts model, that enables the training of high-performance classifiers when examples from each class are presented separately. We conducted exhaustive experiments that proved its applicability in various domains and ability to learn online in production environments. The proposed technique achieves SOTA results without a memory buffer and clearly outperforms the reference methods.

We present MIPS, a novel method for program synthesis based on automated mechanistic interpretability of neural networks trained to perform the desired task, auto-distilling the learned algorithm into Python code. We test MIPS on a benchmark of 62 algorithmic tasks that can be learned by an RNN and find it highly complementary to GPT-4: MIPS solves 32 of them, including 13 that are not solved by GPT-4 (which also solves 30). MIPS uses an integer autoencoder to convert the RNN into a finite state machine, then applies Boolean or integer symbolic regression to capture the learned algorithm. As opposed to large language models, this program synthesis technique makes no use of (and is therefore not limited by) human training data such as algorithms and code from GitHub. We discuss opportunities and challenges for scaling up this approach to make machine-learned models more interpretable and trustworthy.

The success of machine learning algorithms generally depends on data representation, and we hypothesize that this is because different representations can entangle and hide more or less the different explanatory factors of variation behind the data. Although specific domain knowledge can be used to help design representations, learning with generic priors can also be used, and the quest for AI is motivating the design of more powerful representation-learning algorithms implementing such priors. This paper reviews recent work in the area of unsupervised feature learning and deep learning, covering advances in probabilistic models, auto-encoders, manifold learning, and deep networks. This motivates longer-term unanswered questions about the appropriate objectives for learning good representations, for computing representations (i.e., inference), and the geometrical connections between representation learning, density estimation and manifold learning.

In this community review report, we discuss applications and techniques for fast machine learning (ML) in science -- the concept of integrating power ML methods into the real-time experimental data processing loop to accelerate scientific discovery. The material for the report builds on two workshops held by the Fast ML for Science community and covers three main areas: applications for fast ML across a number of scientific domains; techniques for training and implementing performant and resource-efficient ML algorithms; and computing architectures, platforms, and technologies for deploying these algorithms. We also present overlapping challenges across the multiple scientific domains where common solutions can be found. This community report is intended to give plenty of examples and inspiration for scientific discovery through integrated and accelerated ML solutions. This is followed by a high-level overview and organization of technical advances, including an abundance of pointers to source material, which can enable these breakthroughs.

Automated machine learning (AutoML) is a collection of techniques designed to automate the machine learning development process. While traditional AutoML approaches have been successfully applied in several critical steps of model development (e.g. hyperparameter optimization), there lacks a AutoML system that automates the entire end-to-end model production workflow. To fill this blank, we present AutoMMLab, a general-purpose LLM-empowered AutoML system that follows user's language instructions to automate the whole model production workflow for computer vision tasks. The proposed AutoMMLab system effectively employs LLMs as the bridge to connect AutoML and OpenMMLab community, empowering non-expert individuals to easily build task-specific models via a user-friendly language interface. Specifically, we propose RU-LLaMA to understand users' request and schedule the whole pipeline, and propose a novel LLM-based hyperparameter optimizer called HPO-LLaMA to effectively search for the optimal hyperparameters. Experiments show that our AutoMMLab system is versatile and covers a wide range of mainstream tasks, including classification, detection, segmentation and keypoint estimation. We further develop a new benchmark, called LAMP, for studying key components in the end-to-end prompt-based model training pipeline. Code, model, and data will be released.

We present a conceptual framework, datamodeling, for analyzing the behavior of a model class in terms of the training data. For any fixed "target" example x, training set S, and learning algorithm, a datamodel is a parameterized function 2^S to R that for any subset of S' subset S -- using only information about which examples of S are contained in S' -- predicts the outcome of training a model on S' and evaluating on x. Despite the potential complexity of the underlying process being approximated (e.g., end-to-end training and evaluation of deep neural networks), we show that even simple linear datamodels can successfully predict model outputs. We then demonstrate that datamodels give rise to a variety of applications, such as: accurately predicting the effect of dataset counterfactuals; identifying brittle predictions; finding semantically similar examples; quantifying train-test leakage; and embedding data into a well-behaved and feature-rich representation space. Data for this paper (including pre-computed datamodels as well as raw predictions from four million trained deep neural networks) is available at https://github.com/MadryLab/datamodels-data .

In the fields of computational mathematics and artificial intelligence, the need for precise data modeling is crucial, especially for predictive machine learning tasks. This paper explores further XNet, a novel algorithm that employs the complex-valued Cauchy integral formula, offering a superior network architecture that surpasses traditional Multi-Layer Perceptrons (MLPs) and Kolmogorov-Arnold Networks (KANs). XNet significant improves speed and accuracy across various tasks in both low and high-dimensional spaces, redefining the scope of data-driven model development and providing substantial improvements over established time series models like LSTMs.

With the emerging trend of GPT models, we have established a framework called AutoML-GPT that integrates a comprehensive set of tools and libraries. This framework grants users access to a wide range of data preprocessing techniques, feature engineering methods, and model selection algorithms. Through a conversational interface, users can specify their requirements, constraints, and evaluation metrics. Throughout the process, AutoML-GPT employs advanced techniques for hyperparameter optimization and model selection, ensuring that the resulting model achieves optimal performance. The system effectively manages the complexity of the machine learning pipeline, guiding users towards the best choices without requiring deep domain knowledge. Through our experimental results on diverse datasets, we have demonstrated that AutoML-GPT significantly reduces the time and effort required for machine learning tasks. Its ability to leverage the vast knowledge encoded in large language models enables it to provide valuable insights, identify potential pitfalls, and suggest effective solutions to common challenges faced during model training.

An additive manufacturing (AM) process, like laser powder bed fusion, allows for the fabrication of objects by spreading and melting powder in layers until a freeform part shape is created. In order to improve the properties of the material involved in the AM process, it is important to predict the material characterization property as a function of the processing conditions. In thermoelectric materials, the power factor is a measure of how efficiently the material can convert heat to electricity. While earlier works have predicted the material characterization properties of different thermoelectric materials using various techniques, implementation of machine learning models to predict the power factor of bismuth telluride (Bi2Te3) during the AM process has not been explored. This is important as Bi2Te3 is a standard material for low temperature applications. Thus, we used data about manufacturing processing parameters involved and in-situ sensor monitoring data collected during AM of Bi2Te3, to train different machine learning models in order to predict its thermoelectric power factor. We implemented supervised machine learning techniques using 80% training and 20% test data and further used the permutation feature importance method to identify important processing parameters and in-situ sensor features which were best at predicting power factor of the material. Ensemble-based methods like random forest, AdaBoost classifier, and bagging classifier performed the best in predicting power factor with the highest accuracy of 90% achieved by the bagging classifier model. Additionally, we found the top 15 processing parameters and in-situ sensor features to characterize the material manufacturing property like power factor. These features could further be optimized to maximize power factor of the thermoelectric material and improve the quality of the products built using this material.

We give an overview of recent developments in the modeling of radiowave propagation, based on machine learning algorithms. We identify the input and output specification and the architecture of the model as the main challenges associated with machine learning-driven propagation models. Relevant papers are discussed and categorized based on their approach to each of these challenges. Emphasis is given on presenting the prospects and open problems in this promising and rapidly evolving area.

The correct use of model evaluation, model selection, and algorithm selection techniques is vital in academic machine learning research as well as in many industrial settings. This article reviews different techniques that can be used for each of these three subtasks and discusses the main advantages and disadvantages of each technique with references to theoretical and empirical studies. Further, recommendations are given to encourage best yet feasible practices in research and applications of machine learning. Common methods such as the holdout method for model evaluation and selection are covered, which are not recommended when working with small datasets. Different flavors of the bootstrap technique are introduced for estimating the uncertainty of performance estimates, as an alternative to confidence intervals via normal approximation if bootstrapping is computationally feasible. Common cross-validation techniques such as leave-one-out cross-validation and k-fold cross-validation are reviewed, the bias-variance trade-off for choosing k is discussed, and practical tips for the optimal choice of k are given based on empirical evidence. Different statistical tests for algorithm comparisons are presented, and strategies for dealing with multiple comparisons such as omnibus tests and multiple-comparison corrections are discussed. Finally, alternative methods for algorithm selection, such as the combined F-test 5x2 cross-validation and nested cross-validation, are recommended for comparing machine learning algorithms when datasets are small.

ML models often exhibit unexpectedly poor behavior when they are deployed in real-world domains. We identify underspecification as a key reason for these failures. An ML pipeline is underspecified when it can return many predictors with equivalently strong held-out performance in the training domain. Underspecification is common in modern ML pipelines, such as those based on deep learning. Predictors returned by underspecified pipelines are often treated as equivalent based on their training domain performance, but we show here that such predictors can behave very differently in deployment domains. This ambiguity can lead to instability and poor model behavior in practice, and is a distinct failure mode from previously identified issues arising from structural mismatch between training and deployment domains. We show that this problem appears in a wide variety of practical ML pipelines, using examples from computer vision, medical imaging, natural language processing, clinical risk prediction based on electronic health records, and medical genomics. Our results show the need to explicitly account for underspecification in modeling pipelines that are intended for real-world deployment in any domain.

Many machine learning methods operate by inverting a neural network at inference time, which has become a popular technique for solving inverse problems in computer vision, robotics, and graphics. However, these methods often involve gradient descent through a highly non-convex loss landscape, causing the optimization process to be unstable and slow. We introduce a method that learns a loss landscape where gradient descent is efficient, bringing massive improvement and acceleration to the inversion process. We demonstrate this advantage on a number of methods for both generative and discriminative tasks, including GAN inversion, adversarial defense, and 3D human pose reconstruction.

The focus of this study is to evaluate the effectiveness of Machine Learning (ML) methods for two-sample testing with right-censored observations. To achieve this, we develop several ML-based methods with varying architectures and implement them as two-sample tests. Each method is an ensemble (stacking) that combines predictions from classical two-sample tests. This paper presents the results of training the proposed ML methods, examines their statistical power compared to classical two-sample tests, analyzes the distribution of test statistics for the proposed methods when the null hypothesis is true, and evaluates the significance of the features incorporated into the proposed methods. All results from numerical experiments were obtained from a synthetic dataset generated using the Smirnov transform (Inverse Transform Sampling) and replicated multiple times through Monte Carlo simulation. To test the two-sample problem with right-censored observations, one can use the proposed two-sample methods. All necessary materials (source code, example scripts, dataset, and samples) are available on GitHub and Hugging Face.

The key components of machine learning are data samples for training, model for learning patterns, and loss function for optimizing accuracy. Analogously, unlearning can potentially be achieved through anti-data samples (or anti-samples), unlearning method, and reversed loss function. While prior research has explored unlearning methods and reversed loss functions, the potential of anti-samples remains largely untapped. In this paper, we introduce UnSTAR: Unlearning with Self-Taught Anti-Sample Reasoning for large language models (LLMs). Our contributions are threefold; first, we propose a novel concept of anti-sample-induced unlearning; second, we generate anti-samples by leveraging misleading rationales, which help reverse learned associations and accelerate the unlearning process; and third, we enable fine-grained targeted unlearning, allowing for the selective removal of specific associations without impacting related knowledge - something not achievable by previous works. Results demonstrate that anti-samples offer an efficient, targeted unlearning strategy for LLMs, opening new avenues for privacy-preserving machine learning and model modification.

Self-supervised learning (SSL) has emerged as a powerful framework to learn representations from raw data without supervision. Yet in practice, engineers face issues such as instability in tuning optimizers and collapse of representations during training. Such challenges motivate the need for a theory to shed light on the complex interplay between the choice of data augmentation, network architecture, and training algorithm. We study such an interplay with a precise analysis of generalization performance on both pretraining and downstream tasks in a theory friendly setup, and highlight several insights for SSL practitioners that arise from our theory.

Software that contains machine learning algorithms is an integral part of automotive perception, for example, in driving automation systems. The development of such software, specifically the training and validation of the machine learning components, require large annotated datasets. An industry of data and annotation services has emerged to serve the development of such data-intensive automotive software components. Wide-spread difficulties to specify data and annotation needs challenge collaborations between OEMs (Original Equipment Manufacturers) and their suppliers of software components, data, and annotations. This paper investigates the reasons for these difficulties for practitioners in the Swedish automotive industry to arrive at clear specifications for data and annotations. The results from an interview study show that a lack of effective metrics for data quality aspects, ambiguities in the way of working, unclear definitions of annotation quality, and deficits in the business ecosystems are causes for the difficulty in deriving the specifications. We provide a list of recommendations that can mitigate challenges when deriving specifications and we propose future research opportunities to overcome these challenges. Our work contributes towards the on-going research on accountability of machine learning as applied to complex software systems, especially for high-stake applications such as automated driving.

This survey paper offers a comprehensive review of methodologies utilizing machine learning (ML) classification techniques for identifying wafer defects in semiconductor manufacturing. Despite the growing body of research demonstrating the effectiveness of ML in wafer defect identification, there is a noticeable absence of comprehensive reviews on this subject. This survey attempts to fill this void by amalgamating available literature and providing an in-depth analysis of the advantages, limitations, and potential applications of various ML classification algorithms in the realm of wafer defect detection. An innovative taxonomy of methodologies that we present provides a detailed classification of algorithms into more refined categories and techniques. This taxonomy follows a three-tier structure, starting from broad methodology categories and ending with specific techniques. It aids researchers in comprehending the complex relationships between different algorithms and their techniques. We employ a rigorous empirical and experimental evaluation to rank these varying techniques. For the empirical evaluation, we assess techniques based on a set of five criteria. The experimental evaluation ranks the algorithms employing the same techniques, sub-categories, and categories. Also the paper illuminates the future prospects of ML classification techniques for wafer defect identification, underscoring potential advancements and opportunities for further research in this field

Forecasts of future events are essential inputs into informed decision-making. Machine learning (ML) systems have the potential to deliver forecasts at scale, but there is no framework for evaluating the accuracy of ML systems on a standardized set of forecasting questions. To address this gap, we introduce ForecastBench: a dynamic benchmark that evaluates the accuracy of ML systems on an automatically generated and regularly updated set of 1,000 forecasting questions. To avoid any possibility of data leakage, ForecastBench is comprised solely of questions about future events that have no known answer at the time of submission. We quantify the capabilities of current ML systems by collecting forecasts from expert (human) forecasters, the general public, and LLMs on a random subset of questions from the benchmark (N=200). While LLMs have achieved super-human performance on many benchmarks, they perform less well here: expert forecasters outperform the top-performing LLM (p-value <0.001). We display system and human scores in a public leaderboard at www.forecastbench.org.

A central aspect of machine learning research is experimentation, the process of designing and running experiments, analyzing the results, and iterating towards some positive outcome (e.g., improving accuracy). Could agents driven by powerful language models perform machine learning experimentation effectively? To answer this question, we introduce MLAgentBench, a suite of 13 tasks ranging from improving model performance on CIFAR-10 to recent research problems like BabyLM. For each task, an agent can perform actions like reading/writing files, executing code, and inspecting outputs. We then construct an agent that can perform ML experimentation based on ReAct framework. We benchmark agents based on Claude v1.0, Claude v2.1, Claude v3 Opus, GPT-4, GPT-4-turbo, Gemini-Pro, and Mixtral and find that a Claude v3 Opus agent is the best in terms of success rate. It can build compelling ML models over many tasks in MLAgentBench with 37.5% average success rate. Our agents also display highly interpretable plans and actions. However, the success rates vary considerably; they span from 100% on well-established older datasets to as low as 0% on recent Kaggle challenges created potentially after the underlying LM was trained. Finally, we identify several key challenges for LM-based agents such as long-term planning and reducing hallucination. Our code is released at https://github.com/snap-stanford/MLAgentBench.

Scaling up deep learning models has been proven effective to improve intelligence of machine learning (ML) models, especially for industry recommendation models and large language models. The co-design of distributed ML systems and algorithms (to maximize training performance) plays a pivotal role for its success. As it scales, the number of co-design hyper-parameters grows rapidly which brings challenges to feasibly find the optimal setup for system performance maximization. In this paper, we propose CubicML which uses ML to automatically optimize training performance of distributed ML systems. In CubicML, we use a ML model as a proxy to predict the training performance for search efficiency and performance modeling flexibility. We proved that CubicML can effectively optimize training speed of in-house ads recommendation models and large language models at Meta.

Printed Electronics (PE) feature distinct and remarkable characteristics that make them a prominent technology for achieving true ubiquitous computing. This is particularly relevant in application domains that require conformal and ultra-low cost solutions, which have experienced limited penetration of computing until now. Unlike silicon-based technologies, PE offer unparalleled features such as non-recurring engineering costs, ultra-low manufacturing cost, and on-demand fabrication of conformal, flexible, non-toxic, and stretchable hardware. However, PE face certain limitations due to their large feature sizes, that impede the realization of complex circuits, such as machine learning classifiers. In this work, we address these limitations by leveraging the principles of Approximate Computing and Bespoke (fully-customized) design. We propose an automated framework for designing ultra-low power Multilayer Perceptron (MLP) classifiers which employs, for the first time, a holistic approach to approximate all functions of the MLP's neurons: multiplication, accumulation, and activation. Through comprehensive evaluation across various MLPs of varying size, our framework demonstrates the ability to enable battery-powered operation of even the most intricate MLP architecture examined, significantly surpassing the current state of the art.

Deep learning (DL) techniques have penetrated all aspects of our lives and brought us great convenience. However, building a high-quality DL system for a specific task highly relies on human expertise, hindering the applications of DL to more areas. Automated machine learning (AutoML) becomes a promising solution to build a DL system without human assistance, and a growing number of researchers focus on AutoML. In this paper, we provide a comprehensive and up-to-date review of the state-of-the-art (SOTA) in AutoML. First, we introduce AutoML methods according to the pipeline, covering data preparation, feature engineering, hyperparameter optimization, and neural architecture search (NAS). We focus more on NAS, as it is currently very hot sub-topic of AutoML. We summarize the performance of the representative NAS algorithms on the CIFAR-10 and ImageNet datasets and further discuss several worthy studying directions of NAS methods: one/two-stage NAS, one-shot NAS, and joint hyperparameter and architecture optimization. Finally, we discuss some open problems of the existing AutoML methods for future research.

In the machine learning ecosystem, hardware selection is often regarded as a mere utility, overshadowed by the spotlight on algorithms and data. This oversight is particularly problematic in contexts like ML-as-a-service platforms, where users often lack control over the hardware used for model deployment. How does the choice of hardware impact generalization properties? This paper investigates the influence of hardware on the delicate balance between model performance and fairness. We demonstrate that hardware choices can exacerbate existing disparities, attributing these discrepancies to variations in gradient flows and loss surfaces across different demographic groups. Through both theoretical and empirical analysis, the paper not only identifies the underlying factors but also proposes an effective strategy for mitigating hardware-induced performance imbalances.

Data-driven optimization uses contextual information and machine learning algorithms to find solutions to decision problems with uncertain parameters. While a vast body of work is dedicated to interpreting machine learning models in the classification setting, explaining decision pipelines involving learning algorithms remains unaddressed. This lack of interpretability can block the adoption of data-driven solutions as practitioners may not understand or trust the recommended decisions. We bridge this gap by introducing a counterfactual explanation methodology tailored to explain solutions to data-driven problems. We introduce two classes of explanations and develop methods to find nearest explanations of random forest and nearest-neighbor predictors. We demonstrate our approach by explaining key problems in operations management such as inventory management and routing.

Machine learning especially deep neural networks have achieved great success but many of them often rely on a number of labeled samples for supervision. As sufficient labeled training data are not always ready due to e.g., continuously emerging prediction targets and costly sample annotation in real world applications, machine learning with sample shortage is now being widely investigated. Among all these studies, many prefer to utilize auxiliary information including those in the form of Knowledge Graph (KG) to reduce the reliance on labeled samples. In this survey, we have comprehensively reviewed over 90 papers about KG-aware research for two major sample shortage settings -- zero-shot learning (ZSL) where some classes to be predicted have no labeled samples, and few-shot learning (FSL) where some classes to be predicted have only a small number of labeled samples that are available. We first introduce KGs used in ZSL and FSL as well as their construction methods, and then systematically categorize and summarize KG-aware ZSL and FSL methods, dividing them into different paradigms such as the mapping-based, the data augmentation, the propagation-based and the optimization-based. We next present different applications, including not only KG augmented prediction tasks such as image classification, question answering, text classification and knowledge extraction, but also KG completion tasks, and some typical evaluation resources for each task. We eventually discuss some challenges and open problems from different perspectives.

Data is a crucial component of machine learning. The field is reliant on data to train, validate, and test models. With increased technical capabilities, machine learning research has boomed in both academic and industry settings, and one major focus has been on computer vision. Computer vision is a popular domain of machine learning increasingly pertinent to real-world applications, from facial recognition in policing to object detection for autonomous vehicles. Given computer vision's propensity to shape machine learning research and impact human life, we seek to understand disciplinary practices around dataset documentation - how data is collected, curated, annotated, and packaged into datasets for computer vision researchers and practitioners to use for model tuning and development. Specifically, we examine what dataset documentation communicates about the underlying values of vision data and the larger practices and goals of computer vision as a field. To conduct this study, we collected a corpus of about 500 computer vision datasets, from which we sampled 114 dataset publications across different vision tasks. Through both a structured and thematic content analysis, we document a number of values around accepted data practices, what makes desirable data, and the treatment of humans in the dataset construction process. We discuss how computer vision datasets authors value efficiency at the expense of care; universality at the expense of contextuality; impartiality at the expense of positionality; and model work at the expense of data work. Many of the silenced values we identify sit in opposition with social computing practices. We conclude with suggestions on how to better incorporate silenced values into the dataset creation and curation process.

This paper presents a new approach that integrates deep learning with computational chess, using both the Mixture of Experts (MoE) method and Monte-Carlo Tree Search (MCTS). Our methodology employs a suite of specialized models, each designed to respond to specific changes in the game's input data. This results in a framework with sparsely activated models, which provides significant computational benefits. Our framework combines the MoE method with MCTS, in order to align it with the strategic phases of chess, thus departing from the conventional ``one-for-all'' model. Instead, we utilize distinct game phase definitions to effectively distribute computational tasks across multiple expert neural networks. Our empirical research shows a substantial improvement in playing strength, surpassing the traditional single-model framework. This validates the efficacy of our integrated approach and highlights the potential of incorporating expert knowledge and strategic principles into neural network design. The fusion of MoE and MCTS offers a promising avenue for advancing machine learning architectures.

Increasingly sophisticated mathematical modelling processes from Machine Learning are being used to analyse complex data. However, the performance and explainability of these models within practical critical systems requires a rigorous and continuous verification of their safe utilisation. Working towards addressing this challenge, this paper presents a principled novel safety argument framework for critical systems that utilise deep neural networks. The approach allows various forms of predictions, e.g., future reliability of passing some demands, or confidence on a required reliability level. It is supported by a Bayesian analysis using operational data and the recent verification and validation techniques for deep learning. The prediction is conservative -- it starts with partial prior knowledge obtained from lifecycle activities and then determines the worst-case prediction. Open challenges are also identified.

Understanding the performance of machine learning (ML) models across diverse data distributions is critically important for reliable applications. Despite recent empirical studies positing a near-perfect linear correlation between in-distribution (ID) and out-of-distribution (OOD) accuracies, we empirically demonstrate that this correlation is more nuanced under subpopulation shifts. Through rigorous experimentation and analysis across a variety of datasets, models, and training epochs, we demonstrate that OOD performance often has a nonlinear correlation with ID performance in subpopulation shifts. Our findings, which contrast previous studies that have posited a linear correlation in model performance during distribution shifts, reveal a "moon shape" correlation (parabolic uptrend curve) between the test performance on the majority subpopulation and the minority subpopulation. This non-trivial nonlinear correlation holds across model architectures, hyperparameters, training durations, and the imbalance between subpopulations. Furthermore, we found that the nonlinearity of this "moon shape" is causally influenced by the degree of spurious correlations in the training data. Our controlled experiments show that stronger spurious correlation in the training data creates more nonlinear performance correlation. We provide complementary experimental and theoretical analyses for this phenomenon, and discuss its implications for ML reliability and fairness. Our work highlights the importance of understanding the nonlinear effects of model improvement on performance in different subpopulations, and has the potential to inform the development of more equitable and responsible machine learning models.

Meta-learning has emerged as a powerful approach to train neural networks to learn new tasks quickly from limited data. Broad exposure to different tasks leads to versatile representations enabling general problem solving. But, what are the limits of meta-learning? In this work, we explore the potential of amortizing the most powerful universal predictor, namely Solomonoff Induction (SI), into neural networks via leveraging meta-learning to its limits. We use Universal Turing Machines (UTMs) to generate training data used to expose networks to a broad range of patterns. We provide theoretical analysis of the UTM data generation processes and meta-training protocols. We conduct comprehensive experiments with neural architectures (e.g. LSTMs, Transformers) and algorithmic data generators of varying complexity and universality. Our results suggest that UTM data is a valuable resource for meta-learning, and that it can be used to train neural networks capable of learning universal prediction strategies.

Machine learning models have been trained to predict semantic information about user interfaces (UIs) to make apps more accessible, easier to test, and to automate. Currently, most models rely on datasets that are collected and labeled by human crowd-workers, a process that is costly and surprisingly error-prone for certain tasks. For example, it is possible to guess if a UI element is "tappable" from a screenshot (i.e., based on visual signifiers) or from potentially unreliable metadata (e.g., a view hierarchy), but one way to know for certain is to programmatically tap the UI element and observe the effects. We built the Never-ending UI Learner, an app crawler that automatically installs real apps from a mobile app store and crawls them to discover new and challenging training examples to learn from. The Never-ending UI Learner has crawled for more than 5,000 device-hours, performing over half a million actions on 6,000 apps to train three computer vision models for i) tappability prediction, ii) draggability prediction, and iii) screen similarity.

Humans can learn a variety of concepts and skills incrementally over the course of their lives while exhibiting many desirable properties, such as continual learning without forgetting, forward transfer and backward transfer of knowledge, and learning a new concept or task with only a few examples. Several lines of machine learning research, such as lifelong machine learning, few-shot learning, and transfer learning attempt to capture these properties. However, most previous approaches can only demonstrate subsets of these properties, often by different complex mechanisms. In this work, we propose a simple yet powerful unified deep learning framework that supports almost all of these properties and approaches through one central mechanism. Experiments on toy examples support our claims. We also draw connections between many peculiarities of human learning (such as memory loss and "rain man") and our framework. As academics, we often lack resources required to build and train, deep neural networks with billions of parameters on hundreds of TPUs. Thus, while our framework is still conceptual, and our experiment results are surely not SOTA, we hope that this unified lifelong learning framework inspires new work towards large-scale experiments and understanding human learning in general. This paper is summarized in two short YouTube videos: https://youtu.be/gCuUyGETbTU (part 1) and https://youtu.be/XsaGI01b-1o (part 2).

Specializing LLMs in various domain-specific tasks has emerged as a critical step towards achieving high performance. However, the construction and annotation of datasets in specific domains are always very costly. Apart from using superior and expensive closed-source LLM APIs to construct datasets, some open-source models have become strong enough to handle dataset construction in many scenarios. Thus, we present a family of data augmentation models designed to significantly improve the efficiency for model fine-tuning. These models, trained based on sufficiently small LLMs, support key functionalities with low inference costs: instruction expansion, instruction refinement, and instruction-response pair expansion. To fulfill this goal, we first construct an automatic data collection system with seed datasets generated from both public repositories and our in-house datasets. This system leverages powerful LLMs to expand, refine and re-write the instructions and responses, incorporating quality assessment techniques. Following this, we introduce the training process of our models, which effectively distills task-solving and text synthesis abilities from teacher LLMs. Finally, we demonstrate how we integrate these functionalities into a machine learning platform to support low-cost LLM fine-tuning from both dataset preparation and training perspectives for users. Experiments and an application study prove the effectiveness of our approach.

Machine learning models are often tuned by nesting optimization of model weights inside the optimization of hyperparameters. We give a method to collapse this nested optimization into joint stochastic optimization of weights and hyperparameters. Our process trains a neural network to output approximately optimal weights as a function of hyperparameters. We show that our technique converges to locally optimal weights and hyperparameters for sufficiently large hypernetworks. We compare this method to standard hyperparameter optimization strategies and demonstrate its effectiveness for tuning thousands of hyperparameters.

It is impossible today to pretend that the practice of machine learning is compatible with the idea that training and testing data follow the same distribution. Several authors have recently used ensemble techniques to show how scenarios involving multiple data distributions are best served by representations that are both richer than those obtained by regularizing for the best in-distribution performance, and richer than those obtained under the influence of the implicit sparsity bias of common stochastic gradient procedures. This contribution investigates the use of very high dropout rates instead of ensembles to obtain such rich representations. Although training a deep network from scratch using such dropout rates is virtually impossible, fine-tuning a large pre-trained model under such conditions is not only possible but also achieves out-of-distribution performances that exceed those of both ensembles and weight averaging methods such as model soups. This result has practical significance because the importance of the fine-tuning scenario has considerably grown in recent years. This result also provides interesting insights on the nature of rich representations and on the intrinsically linear nature of fine-tuning a large network using a comparatively small dataset.

During early optimization passes, compilers must make predictions for machine-dependent characteristics such as execution unit utilization, number of register spills, latency, throughput etc. to generate better code. Often a hand-written static/analytical hardware cost model is built into the compiler. However, the need for more sophisticated and varied predictions has become more pronounced with the development of deep learning compilers which need to optimize dataflow graphs. Such compilers usually employ a much higher level MLIR form as an IR representation before lowering to traditional LLVM-IR. A static/analytical cost model in such a scenario is cumbersome and error prone as the opcodes represent very high level algebraic/arithmetic operations. Hence, we develop a machine learning-based cost model for high-level MLIR which can predict different target variables of interest such as CPU/GPU/xPU utilization, instructions executed, register usage etc. By considering the incoming MLIR as a text input a la NLP models we can apply well-known techniques from modern NLP research to help predict hardware characteristics more accurately. We expect such precise ML-driven hardware cost models to guide our deep learning compiler in graph level optimizations around operator fusion, local memory allocation, kernel scheduling etc. as well as in many kernel-level optimizations such as loop interchange, LICM and unroll. We report early work-in -progress results of developing such models on high-level MLIR representing dataflow graphs emitted by Pytorch/Tensorflow-like frameworks as well as lower-level dialects like affine. We show that these models can provide reasonably good estimates with low error bounds for various hardware characteristics of interest and can be a go-to mechanism for hardware cost modelling in the future.

Advancements in artificial intelligence, machine learning, and deep learning have catalyzed the transformation of big data analytics and management into pivotal domains for research and application. This work explores the theoretical foundations, methodological advancements, and practical implementations of these technologies, emphasizing their role in uncovering actionable insights from massive, high-dimensional datasets. The study presents a systematic overview of data preprocessing techniques, including data cleaning, normalization, integration, and dimensionality reduction, to prepare raw data for analysis. Core analytics methodologies such as classification, clustering, regression, and anomaly detection are examined, with a focus on algorithmic innovation and scalability. Furthermore, the text delves into state-of-the-art frameworks for data mining and predictive modeling, highlighting the role of neural networks, support vector machines, and ensemble methods in tackling complex analytical challenges. Special emphasis is placed on the convergence of big data with distributed computing paradigms, including cloud and edge computing, to address challenges in storage, computation, and real-time analytics. The integration of ethical considerations, including data privacy and compliance with global standards, ensures a holistic perspective on data management. Practical applications across healthcare, finance, marketing, and policy-making illustrate the real-world impact of these technologies. Through comprehensive case studies and Python-based implementations, this work equips researchers, practitioners, and data enthusiasts with the tools to navigate the complexities of modern data analytics. It bridges the gap between theory and practice, fostering the development of innovative solutions for managing and leveraging data in the era of artificial intelligence.

Climate models have been key for assessing the impact of climate change and simulating future climate scenarios. The machine learning (ML) community has taken an increased interest in supporting climate scientists' efforts on various tasks such as climate model emulation, downscaling, and prediction tasks. Many of those tasks have been addressed on datasets created with single climate models. However, both the climate science and ML communities have suggested that to address those tasks at scale, we need large, consistent, and ML-ready climate model datasets. Here, we introduce ClimateSet, a dataset containing the inputs and outputs of 36 climate models from the Input4MIPs and CMIP6 archives. In addition, we provide a modular dataset pipeline for retrieving and preprocessing additional climate models and scenarios. We showcase the potential of our dataset by using it as a benchmark for ML-based climate model emulation. We gain new insights about the performance and generalization capabilities of the different ML models by analyzing their performance across different climate models. Furthermore, the dataset can be used to train an ML emulator on several climate models instead of just one. Such a "super emulator" can quickly project new climate change scenarios, complementing existing scenarios already provided to policymakers. We believe ClimateSet will create the basis needed for the ML community to tackle climate-related tasks at scale.

In this paper, we provide two case studies to demonstrate how artificial intelligence can empower civil engineering. In the first case, a machine learning-assisted framework, BRAILS, is proposed for city-scale building information modeling. Building information modeling (BIM) is an efficient way of describing buildings, which is essential to architecture, engineering, and construction. Our proposed framework employs deep learning technique to extract visual information of buildings from satellite/street view images. Further, a novel machine learning (ML)-based statistical tool, SURF, is proposed to discover the spatial patterns in building metadata. The second case focuses on the task of soft-story building classification. Soft-story buildings are a type of buildings prone to collapse during a moderate or severe earthquake. Hence, identifying and retrofitting such buildings is vital in the current earthquake preparedness efforts. For this task, we propose an automated deep learning-based procedure for identifying soft-story buildings from street view images at a regional scale. We also create a large-scale building image database and a semi-automated image labeling approach that effectively annotates new database entries. Through extensive computational experiments, we demonstrate the effectiveness of the proposed method.

This thesis explores open-sourced machine learning (ML) model explanation tools to understand whether these tools can allow a layman to visualize, understand, and suggest intuitive remedies to unfairness in ML-based decision-support systems. Machine learning models trained on datasets biased against minority groups are increasingly used to guide life-altering social decisions, prompting the urgent need to study their logic for unfairness. Due to this problem's impact on vast populations of the general public, it is critical for the layperson -- not just subject matter experts in social justice or machine learning experts -- to understand the nature of unfairness within these algorithms and the potential trade-offs. Existing research on fairness in machine learning focuses mostly on the mathematical definitions and tools to understand and remedy unfair models, with some directly citing user-interactive tools as necessary for future work. This thesis presents FairLay-ML, a proof-of-concept GUI integrating some of the most promising tools to provide intuitive explanations for unfair logic in ML models by integrating existing research tools (e.g. Local Interpretable Model-Agnostic Explanations) with existing ML-focused GUI (e.g. Python Streamlit). We test FairLay-ML using models of various accuracy and fairness generated by an unfairness detector tool, Parfait-ML, and validate our results using Themis. Our study finds that the technology stack used for FairLay-ML makes it easy to install and provides real-time black-box explanations of pre-trained models to users. Furthermore, the explanations provided translate to actionable remedies.

The Machine Learning for Combinatorial Optimization (ML4CO) NeurIPS 2021 competition aims to improve state-of-the-art combinatorial optimization solvers by replacing key heuristic components with machine learning models. On the dual task, we design models to make branching decisions to promote the dual bound increase faster. We propose a knowledge inheritance method to generalize knowledge of different models from the dataset aggregation process, named KIDA. Our improvement overcomes some defects of the baseline graph-neural-networks-based methods. Further, we won the 1st Place on the dual task. We hope this report can provide useful experience for developers and researchers. The code is available at https://github.com/megvii-research/NeurIPS2021-ML4CO-KIDA.

In recent years, significant efforts have been directed toward adapting modern neural network architectures for tabular data. However, despite their larger number of parameters and longer training and inference times, these models often fail to consistently outperform vanilla multilayer perceptron (MLP) neural networks. Moreover, MLP-based ensembles have recently demonstrated superior performance and efficiency compared to advanced deep learning methods. Therefore, rather than focusing on building deeper and more complex deep learning models, we propose investigating whether MLP neural networks can be replaced with more efficient architectures without sacrificing performance. In this paper, we first introduce GG MoE, a mixture-of-experts (MoE) model with a Gumbel-Softmax gating function. We then demonstrate that GG MoE with an embedding layer achieves the highest performance across 38 datasets compared to standard MoE and MLP models. Finally, we show that both MoE and GG MoE utilize significantly fewer parameters than MLPs, making them a promising alternative for scaling and ensemble methods.

Developing Intelligent Systems involves artificial intelligence approaches including artificial neural networks. Here, we present a tutorial of Deep Neural Networks (DNNs), and some insights about the origin of the term "deep"; references to deep learning are also given. Restricted Boltzmann Machines, which are the core of DNNs, are discussed in detail. An example of a simple two-layer network, performing unsupervised learning for unlabeled data, is shown. Deep Belief Networks (DBNs), which are used to build networks with more than two layers, are also described. Moreover, examples for supervised learning with DNNs performing simple prediction and classification tasks, are presented and explained. This tutorial includes two intelligent pattern recognition applications: hand- written digits (benchmark known as MNIST) and speech recognition.

In this research. we analyze the potential of Feature Density (HD) as a way to comparatively estimate machine learning (ML) classifier performance prior to training. The goal of the study is to aid in solving the problem of resource-intensive training of ML models which is becoming a serious issue due to continuously increasing dataset sizes and the ever rising popularity of Deep Neural Networks (DNN). The issue of constantly increasing demands for more powerful computational resources is also affecting the environment, as training large-scale ML models are causing alarmingly-growing amounts of CO2, emissions. Our approach 1s to optimize the resource-intensive training of ML models for Natural Language Processing to reduce the number of required experiments iterations. We expand on previous attempts on improving classifier training efficiency with FD while also providing an insight to the effectiveness of various linguistically-backed feature preprocessing methods for dialog classification, specifically cyberbullying detection.

While neural networks are used for classification tasks across domains, a long-standing open problem in machine learning is determining whether neural networks trained using standard procedures are optimal for classification, i.e., whether such models minimize the probability of misclassification for arbitrary data distributions. In this work, we identify and construct an explicit set of neural network classifiers that achieve optimality. Since effective neural networks in practice are typically both wide and deep, we analyze infinitely wide networks that are also infinitely deep. In particular, using the recent connection between infinitely wide neural networks and Neural Tangent Kernels, we provide explicit activation functions that can be used to construct networks that achieve optimality. Interestingly, these activation functions are simple and easy to implement, yet differ from commonly used activations such as ReLU or sigmoid. More generally, we create a taxonomy of infinitely wide and deep networks and show that these models implement one of three well-known classifiers depending on the activation function used: (1) 1-nearest neighbor (model predictions are given by the label of the nearest training example); (2) majority vote (model predictions are given by the label of the class with greatest representation in the training set); or (3) singular kernel classifiers (a set of classifiers containing those that achieve optimality). Our results highlight the benefit of using deep networks for classification tasks, in contrast to regression tasks, where excessive depth is harmful.

A wide range of deep learning-based machine learning techniques are extensively applied to the design of high-entropy alloys (HEAs), yielding numerous valuable insights. Kolmogorov-Arnold Networks (KAN) is a recently developed architecture that aims to improve both the accuracy and interpretability of input features. In this work, we explore three different datasets for HEA design and demonstrate the application of KAN for both classification and regression models. In the first example, we use a KAN classification model to predict the probability of single-phase formation in high-entropy carbide ceramics based on various properties such as mixing enthalpy and valence electron concentration. In the second example, we employ a KAN regression model to predict the yield strength and ultimate tensile strength of HEAs based on their chemical composition and process conditions including annealing time, cold rolling percentage, and homogenization temperature. The third example involves a KAN classification model to determine whether a certain composition is an HEA or non-HEA, followed by a KAN regressor model to predict the bulk modulus of the identified HEA, aiming to identify HEAs with high bulk modulus. In all three examples, KAN either outperform or match the performance in terms of accuracy such as F1 score for classification and Mean Square Error (MSE), and coefficient of determination (R2) for regression of the multilayer perceptron (MLP) by demonstrating the efficacy of KAN in handling both classification and regression tasks. We provide a promising direction for future research to explore advanced machine learning techniques, which lead to more accurate predictions and better interpretability of complex materials, ultimately accelerating the discovery and optimization of HEAs with desirable properties.

As big data grows ubiquitous across many domains, more and more stakeholders seek to develop Machine Learning (ML) applications on their data. The success of an ML application usually depends on the close collaboration of ML experts and domain experts. However, the shortage of ML engineers remains a fundamental problem. Low-code Machine learning tools/platforms (aka, AutoML) aim to democratize ML development to domain experts by automating many repetitive tasks in the ML pipeline. This research presents an empirical study of around 14k posts (questions + accepted answers) from Stack Overflow (SO) that contained AutoML-related discussions. We examine how these topics are spread across the various Machine Learning Life Cycle (MLLC) phases and their popularity and difficulty. This study offers several interesting findings. First, we find 13 AutoML topics that we group into four categories. The MLOps topic category (43% questions) is the largest, followed by Model (28% questions), Data (27% questions), Documentation (2% questions). Second, Most questions are asked during Model training (29%) (i.e., implementation phase) and Data preparation (25%) MLLC phase. Third, AutoML practitioners find the MLOps topic category most challenging, especially topics related to model deployment & monitoring and Automated ML pipeline. These findings have implications for all three AutoML stakeholders: AutoML researchers, AutoML service vendors, and AutoML developers. Academia and Industry collaboration can improve different aspects of AutoML, such as better DevOps/deployment support and tutorial-based documentation.

Code is increasingly becoming a core data modality of modern machine learning research impacting not only the way we write code with conversational agents like OpenAI's ChatGPT, Google's Bard, or Anthropic's Claude, the way we translate code from one language into another, but also the compiler infrastructure underlying the language. While modeling approaches may vary and representations differ, the targeted tasks often remain the same within the individual classes of models. Relying solely on the ability of modern models to extract information from unstructured code does not take advantage of 70 years of programming language and compiler development by not utilizing the structure inherent to programs in the data collection. This detracts from the performance of models working over a tokenized representation of input code and precludes the use of these models in the compiler itself. To work towards the first intermediate representation (IR) based models, we fully utilize the LLVM compiler infrastructure, shared by a number of languages, to generate a 182B token dataset of LLVM IR. We generated this dataset from programming languages built on the shared LLVM infrastructure, including Rust, Swift, Julia, and C/C++, by hooking into LLVM code generation either through the language's package manager or the compiler directly to extract the dataset of intermediate representations from production grade programs. Statistical analysis proves the utility of our dataset not only for large language model training, but also for the introspection into the code generation process itself with the dataset showing great promise for machine-learned compiler components.

Cancer is a complex disease, the understanding and treatment of which are being aided through increases in the volume of collected data and in the scale of deployed computing power. Consequently, there is a growing need for the development of data-driven and, in particular, deep learning methods for various tasks such as cancer diagnosis, detection, prognosis, and prediction. Despite recent successes, however, designing high-performing deep learning models for nonimage and nontext cancer data is a time-consuming, trial-and-error, manual task that requires both cancer domain and deep learning expertise. To that end, we develop a reinforcement-learning-based neural architecture search to automate deep-learning-based predictive model development for a class of representative cancer data. We develop custom building blocks that allow domain experts to incorporate the cancer-data-specific characteristics. We show that our approach discovers deep neural network architectures that have significantly fewer trainable parameters, shorter training time, and accuracy similar to or higher than those of manually designed architectures. We study and demonstrate the scalability of our approach on up to 1,024 Intel Knights Landing nodes of the Theta supercomputer at the Argonne Leadership Computing Facility.

Machine learning (ML) recourse techniques are increasingly used in high-stakes domains, providing end users with actions to alter ML predictions, but they assume ML developers understand what input variables can be changed. However, a recourse plan's actionability is subjective and unlikely to match developers' expectations completely. We present GAM Coach, a novel open-source system that adapts integer linear programming to generate customizable counterfactual explanations for Generalized Additive Models (GAMs), and leverages interactive visualizations to enable end users to iteratively generate recourse plans meeting their needs. A quantitative user study with 41 participants shows our tool is usable and useful, and users prefer personalized recourse plans over generic plans. Through a log analysis, we explore how users discover satisfactory recourse plans, and provide empirical evidence that transparency can lead to more opportunities for everyday users to discover counterintuitive patterns in ML models. GAM Coach is available at: https://poloclub.github.io/gam-coach/.

The trustworthy machine learning (ML) community is increasingly recognizing the crucial need for models capable of selectively 'unlearning' data points after training. This leads to the problem of machine unlearning (MU), aiming to eliminate the influence of chosen data points on model performance, while still maintaining the model's utility post-unlearning. Despite various MU methods for data influence erasure, evaluations have largely focused on random data forgetting, ignoring the vital inquiry into which subset should be chosen to truly gauge the authenticity of unlearning performance. To tackle this issue, we introduce a new evaluative angle for MU from an adversarial viewpoint. We propose identifying the data subset that presents the most significant challenge for influence erasure, i.e., pinpointing the worst-case forget set. Utilizing a bi-level optimization principle, we amplify unlearning challenges at the upper optimization level to emulate worst-case scenarios, while simultaneously engaging in standard training and unlearning at the lower level, achieving a balance between data influence erasure and model utility. Our proposal offers a worst-case evaluation of MU's resilience and effectiveness. Through extensive experiments across different datasets (including CIFAR-10, 100, CelebA, Tiny ImageNet, and ImageNet) and models (including both image classifiers and generative models), we expose critical pros and cons in existing (approximate) unlearning strategies. Our results illuminate the complex challenges of MU in practice, guiding the future development of more accurate and robust unlearning algorithms. The code is available at https://github.com/OPTML-Group/Unlearn-WorstCase.

The growing popularity of Machine Learning (ML) has led to its deployment in various sensitive domains, which has resulted in significant research focused on ML security and privacy. However, in some applications, such as Augmented/Virtual Reality, integrity verification of the outsourced ML tasks is more critical--a facet that has not received much attention. Existing solutions, such as multi-party computation and proof-based systems, impose significant computation overhead, which makes them unfit for real-time applications. We propose Fides, a novel framework for real-time integrity validation of ML-as-a-Service (MLaaS) inference. Fides features a novel and efficient distillation technique--Greedy Distillation Transfer Learning--that dynamically distills and fine-tunes a space and compute-efficient verification model for verifying the corresponding service model while running inside a trusted execution environment. Fides features a client-side attack detection model that uses statistical analysis and divergence measurements to identify, with a high likelihood, if the service model is under attack. Fides also offers a re-classification functionality that predicts the original class whenever an attack is identified. We devised a generative adversarial network framework for training the attack detection and re-classification models. The evaluation shows that Fides achieves an accuracy of up to 98% for attack detection and 94% for re-classification.

Recent advances in large language model (LLM) training have highlighted the need for diverse, high-quality instruction data. Recently, many works are exploring synthetic data generation using LLMs. However, they primarily focus on prompt engineering with standard supervised instruction-finetuned models, which contains a fundamental limitation: these models are optimized for general question-answering/problem-solving rather than data generation. We propose a paradigm shift named NOMAD by investigating how to specifically train models for data generation, demonstrating that this task differs significantly from training a classical LM. We identify two key factors: no-prompt-masked training and proper training set size selection. Our method, NOMAD, shows substantial improvements over baselines, achieving >4\% gains in TriviaQA and >2\% in GSM8K with limited training data. Finally, we offer new insights by interpreting synthetic data through the lenses of "relevance" and "novelty".

Machine learning as a discipline has seen an incredible surge of interest in recent years due in large part to a perfect storm of new theory, superior tooling, renewed interest in its capabilities. We present in this paper a framework named Flux that shows how further refinement of the core ideas of machine learning, built upon the foundation of the Julia programming language, can yield an environment that is simple, easily modifiable, and performant. We detail the fundamental principles of Flux as a framework for differentiable programming, give examples of models that are implemented within Flux to display many of the language and framework-level features that contribute to its ease of use and high productivity, display internal compiler techniques used to enable the acceleration and performance that lies at the heart of Flux, and finally give an overview of the larger ecosystem that Flux fits inside of.

The conventional evaluation protocols on machine learning models rely heavily on a labeled, i.i.d-assumed testing dataset, which is not often present in real world applications. The Automated Model Evaluation (AutoEval) shows an alternative to this traditional workflow, by forming a proximal prediction pipeline of the testing performance without the presence of ground-truth labels. Despite its recent successes, the AutoEval frameworks still suffer from an overconfidence issue, substantial storage and computational cost. In that regard, we propose a novel measure -- Meta-Distribution Energy (MDE) -- that allows the AutoEval framework to be both more efficient and effective. The core of the MDE is to establish a meta-distribution statistic, on the information (energy) associated with individual samples, then offer a smoother representation enabled by energy-based learning. We further provide our theoretical insights by connecting the MDE with the classification loss. We provide extensive experiments across modalities, datasets and different architectural backbones to validate MDE's validity, together with its superiority compared with prior approaches. We also prove MDE's versatility by showing its seamless integration with large-scale models, and easy adaption to learning scenarios with noisy- or imbalanced- labels. Code and data are available: https://github.com/pengr/Energy_AutoEval

In this work we build a stack of machine learning models aimed at composing a state-of-the-art credit rating and default prediction system, obtaining excellent out-of-sample performances. Our approach is an excursion through the most recent ML / AI concepts, starting from natural language processes (NLP) applied to economic sectors' (textual) descriptions using embedding and autoencoders (AE), going through the classification of defaultable firms on the base of a wide range of economic features using gradient boosting machines (GBM) and calibrating their probabilities paying due attention to the treatment of unbalanced samples. Finally we assign credit ratings through genetic algorithms (differential evolution, DE). Model interpretability is achieved by implementing recent techniques such as SHAP and LIME, which explain predictions locally in features' space.

In symbolic regression, the goal is to find an analytical expression that accurately fits experimental data with the minimal use of mathematical symbols such as operators, variables, and constants. However, the combinatorial space of possible expressions can make it challenging for traditional evolutionary algorithms to find the correct expression in a reasonable amount of time. To address this issue, Neural Symbolic Regression (NSR) algorithms have been developed that can quickly identify patterns in the data and generate analytical expressions. However, these methods, in their current form, lack the capability to incorporate user-defined prior knowledge, which is often required in natural sciences and engineering fields. To overcome this limitation, we propose a novel neural symbolic regression method, named Neural Symbolic Regression with Hypothesis (NSRwH) that enables the explicit incorporation of assumptions about the expected structure of the ground-truth expression into the prediction process. Our experiments demonstrate that the proposed conditioned deep learning model outperforms its unconditioned counterparts in terms of accuracy while also providing control over the predicted expression structure.

Due to their high predictive performance and flexibility, machine learning models are an appropriate and efficient tool for ecologists. However, implementing a machine learning model is not yet a trivial task and may seem intimidating to ecologists with no previous experience in this area. Here we provide a series of tips to help ecologists in implementing machine learning models. We focus on classification problems as many ecological studies aim to assign data into predefined classes such as ecological states or biological entities. Each of the nine tips identifies a common error, trap or challenge in developing machine learning models and provides recommendations to facilitate their use in ecological studies.

Optimization in machine learning, both theoretical and applied, is presently dominated by first-order gradient methods such as stochastic gradient descent. Second-order optimization methods, that involve second derivatives and/or second order statistics of the data, are far less prevalent despite strong theoretical properties, due to their prohibitive computation, memory and communication costs. In an attempt to bridge this gap between theoretical and practical optimization, we present a scalable implementation of a second-order preconditioned method (concretely, a variant of full-matrix Adagrad), that along with several critical algorithmic and numerical improvements, provides significant convergence and wall-clock time improvements compared to conventional first-order methods on state-of-the-art deep models. Our novel design effectively utilizes the prevalent heterogeneous hardware architecture for training deep models, consisting of a multicore CPU coupled with multiple accelerator units. We demonstrate superior performance compared to state-of-the-art on very large learning tasks such as machine translation with Transformers, language modeling with BERT, click-through rate prediction on Criteo, and image classification on ImageNet with ResNet-50.

While data are the primary fuel for machine learning models, they often suffer from missing values, especially when collected in real-world scenarios. However, many off-the-shelf machine learning models, including artificial neural network models, are unable to handle these missing values directly. Therefore, extra data preprocessing and curation steps, such as data imputation, are inevitable before learning and prediction processes. In this study, we propose a simple and intuitive yet effective method for pruning missing values (PROMISSING) during learning and inference steps in neural networks. In this method, there is no need to remove or impute the missing values; instead, the missing values are treated as a new source of information (representing what we do not know). Our experiments on simulated data, several classification and regression benchmarks, and a multi-modal clinical dataset show that PROMISSING results in similar prediction performance compared to various imputation techniques. In addition, our experiments show models trained using PROMISSING techniques are becoming less decisive in their predictions when facing incomplete samples with many unknowns. This finding hopefully advances machine learning models from being pure predicting machines to more realistic thinkers that can also say "I do not know" when facing incomplete sources of information.

Over the last several decades, software has been woven into the fabric of every aspect of our society. As software development surges and code infrastructure of enterprise applications ages, it is now more critical than ever to increase software development productivity and modernize legacy applications. Advances in deep learning and machine learning algorithms have enabled numerous breakthroughs, motivating researchers to leverage AI techniques to improve software development efficiency. Thus, the fast-emerging research area of AI for Code has garnered new interest and gathered momentum. In this paper, we present a large-scale dataset CodeNet, consisting of over 14 million code samples and about 500 million lines of code in 55 different programming languages, which is aimed at teaching AI to code. In addition to its large scale, CodeNet has a rich set of high-quality annotations to benchmark and help accelerate research in AI techniques for a variety of critical coding tasks, including code similarity and classification, code translation between a large variety of programming languages, and code performance (runtime and memory) improvement techniques. Additionally, CodeNet provides sample input and output test sets for 98.5% of the code samples, which can be used as an oracle for determining code correctness and potentially guide reinforcement learning for code quality improvements. As a usability feature, we provide several pre-processing tools in CodeNet to transform source code into representations that can be readily used as inputs into machine learning models. Results of code classification and code similarity experiments using the CodeNet dataset are provided as a reference. We hope that the scale, diversity and rich, high-quality annotations of CodeNet will offer unprecedented research opportunities at the intersection of AI and Software Engineering.

We study the effectiveness of Feature Density (FD) using different linguistically-backed feature preprocessing methods in order to estimate dataset complexity, which in turn is used to comparatively estimate the potential performance of machine learning (ML) classifiers prior to any training. We hypothesise that estimating dataset complexity allows for the reduction of the number of required experiments iterations. This way we can optimize the resource-intensive training of ML models which is becoming a serious issue due to the increases in available dataset sizes and the ever rising popularity of models based on Deep Neural Networks (DNN). The problem of constantly increasing needs for more powerful computational resources is also affecting the environment due to alarmingly-growing amount of CO2 emissions caused by training of large-scale ML models. The research was conducted on multiple datasets, including popular datasets, such as Yelp business review dataset used for training typical sentiment analysis models, as well as more recent datasets trying to tackle the problem of cyberbullying, which, being a serious social problem, is also a much more sophisticated problem form the point of view of linguistic representation. We use cyberbullying datasets collected for multiple languages, namely English, Japanese and Polish. The difference in linguistic complexity of datasets allows us to additionally discuss the efficacy of linguistically-backed word preprocessing.

The rapid expansion of Large Language Models (LLMs) has posed significant challenges regarding the computational resources required for fine-tuning and deployment. Recent advancements in low-rank adapters have demonstrated their efficacy in parameter-efficient fine-tuning (PEFT) of these models. This retrospective paper comprehensively discusses innovative approaches that synergize low-rank representations with Neural Architecture Search (NAS) techniques, particularly weight-sharing super-networks. Robust solutions for compressing and fine-tuning large pre-trained models are developed by integrating these methodologies. Our analysis highlights the potential of these combined strategies to democratize the use of LLMs, making them more accessible for deployment in resource-constrained environments. The resulting models exhibit reduced memory footprints and faster inference times, paving the way for more practical and scalable applications of LLMs. Models and code are available at https://github.com/IntelLabs/Hardware-Aware-Automated-Machine-Learning.

Recent strides in interpretable machine learning (ML) research reveal that models exploit undesirable patterns in the data to make predictions, which potentially causes harms in deployment. However, it is unclear how we can fix these models. We present our ongoing work, GAM Changer, an open-source interactive system to help data scientists and domain experts easily and responsibly edit their Generalized Additive Models (GAMs). With novel visualization techniques, our tool puts interpretability into action -- empowering human users to analyze, validate, and align model behaviors with their knowledge and values. Built using modern web technologies, our tool runs locally in users' computational notebooks or web browsers without requiring extra compute resources, lowering the barrier to creating more responsible ML models. GAM Changer is available at https://interpret.ml/gam-changer.

Feature shaping refers to a family of methods that exhibit state-of-the-art performance for out-of-distribution (OOD) detection. These approaches manipulate the feature representation, typically from the penultimate layer of a pre-trained deep learning model, so as to better differentiate between in-distribution (ID) and OOD samples. However, existing feature-shaping methods usually employ rules manually designed for specific model architectures and OOD datasets, which consequently limit their generalization ability. To address this gap, we first formulate an abstract optimization framework for studying feature-shaping methods. We then propose a concrete reduction of the framework with a simple piecewise constant shaping function and show that existing feature-shaping methods approximate the optimal solution to the concrete optimization problem. Further, assuming that OOD data is inaccessible, we propose a formulation that yields a closed-form solution for the piecewise constant shaping function, utilizing solely the ID data. Through extensive experiments, we show that the feature-shaping function optimized by our method improves the generalization ability of OOD detection across a large variety of datasets and model architectures.

Pathology diagnosis based on EEG signals and decoding brain activity holds immense importance in understanding neurological disorders. With the advancement of artificial intelligence methods and machine learning techniques, the potential for accurate data-driven diagnoses and effective treatments has grown significantly. However, applying machine learning algorithms to real-world datasets presents diverse challenges at multiple levels. The scarcity of labelled data, especially in low regime scenarios with limited availability of real patient cohorts due to high costs of recruitment, underscores the vital deployment of scaling and transfer learning techniques. In this study, we explore a real-world pathology classification task to highlight the effectiveness of data and model scaling and cross-dataset knowledge transfer. As such, we observe varying performance improvements through data scaling, indicating the need for careful evaluation and labelling. Additionally, we identify the challenges of possible negative transfer and emphasize the significance of some key components to overcome distribution shifts and potential spurious correlations and achieve positive transfer. We see improvement in the performance of the target model on the target (NMT) datasets by using the knowledge from the source dataset (TUAB) when a low amount of labelled data was available. Our findings indicate a small and generic model (e.g. ShallowNet) performs well on a single dataset, however, a larger model (e.g. TCN) performs better on transfer and learning from a larger and diverse dataset.

Deep learning (DL) creates impactful advances following a virtuous recipe: model architecture search, creating large training data sets, and scaling computation. It is widely believed that growing training sets and models should improve accuracy and result in better products. As DL application domains grow, we would like a deeper understanding of the relationships between training set size, computational scale, and model accuracy improvements to advance the state-of-the-art. This paper presents a large scale empirical characterization of generalization error and model size growth as training sets grow. We introduce a methodology for this measurement and test four machine learning domains: machine translation, language modeling, image processing, and speech recognition. Our empirical results show power-law generalization error scaling across a breadth of factors, resulting in power-law exponents---the "steepness" of the learning curve---yet to be explained by theoretical work. Further, model improvements only shift the error but do not appear to affect the power-law exponent. We also show that model size scales sublinearly with data size. These scaling relationships have significant implications on deep learning research, practice, and systems. They can assist model debugging, setting accuracy targets, and decisions about data set growth. They can also guide computing system design and underscore the importance of continued computational scaling.

The rapid development of AI systems has been greatly influenced by the emergence of foundation models. A common approach for targeted problems involves fine-tuning these pre-trained foundation models for specific target tasks, resulting in a rapid spread of models fine-tuned across a diverse array of tasks. This work focuses on the problem of merging multiple fine-tunings of the same foundation model derived from a spectrum of auxiliary tasks. We introduce a new simple method, Model Breadcrumbs, which consists of a sparsely defined set of weights that carve out a trajectory within the weight space of a pre-trained model, enhancing task performance when traversed. These breadcrumbs are constructed by subtracting the weights from a pre-trained model before and after fine-tuning, followed by a sparsification process that eliminates weight outliers and negligible perturbations. Our experiments demonstrate the effectiveness of Model Breadcrumbs to simultaneously improve performance across multiple tasks. This contribution aligns with the evolving paradigm of updatable machine learning, reminiscent of the collaborative principles underlying open-source software development, fostering a community-driven effort to reliably update machine learning models. Our method is shown to be more efficient and unlike previous proposals does not require hyperparameter tuning for each new task added. Through extensive experimentation involving various models, tasks, and modalities we establish that integrating Model Breadcrumbs offers a simple, efficient, and highly effective approach for constructing multi-task models and facilitating updates to foundation models.

Much research in machine learning involves finding appropriate inductive biases (e.g. convolutional neural networks, momentum-based optimizers, transformers) to promote generalization on tasks. However, quantification of the amount of inductive bias associated with these architectures and hyperparameters has been limited. We propose a novel method for efficiently computing the inductive bias required for generalization on a task with a fixed training data budget; formally, this corresponds to the amount of information required to specify well-generalizing models within a specific hypothesis space of models. Our approach involves modeling the loss distribution of random hypotheses drawn from a hypothesis space to estimate the required inductive bias for a task relative to these hypotheses. Unlike prior work, our method provides a direct estimate of inductive bias without using bounds and is applicable to diverse hypothesis spaces. Moreover, we derive approximation error bounds for our estimation approach in terms of the number of sampled hypotheses. Consistent with prior results, our empirical results demonstrate that higher dimensional tasks require greater inductive bias. We show that relative to other expressive model classes, neural networks as a model class encode large amounts of inductive bias. Furthermore, our measure quantifies the relative difference in inductive bias between different neural network architectures. Our proposed inductive bias metric provides an information-theoretic interpretation of the benefits of specific model architectures for certain tasks and provides a quantitative guide to developing tasks requiring greater inductive bias, thereby encouraging the development of more powerful inductive biases.

Automated Machine Learning (AutoML) supports practitioners and researchers with the tedious task of designing machine learning pipelines and has recently achieved substantial success. In this paper, we introduce new AutoML approaches motivated by our winning submission to the second ChaLearn AutoML challenge. We develop PoSH Auto-sklearn, which enables AutoML systems to work well on large datasets under rigid time limits by using a new, simple and meta-feature-free meta-learning technique and by employing a successful bandit strategy for budget allocation. However, PoSH Auto-sklearn introduces even more ways of running AutoML and might make it harder for users to set it up correctly. Therefore, we also go one step further and study the design space of AutoML itself, proposing a solution towards truly hands-free AutoML. Together, these changes give rise to the next generation of our AutoML system, Auto-sklearn 2.0. We verify the improvements by these additions in an extensive experimental study on 39 AutoML benchmark datasets. We conclude the paper by comparing to other popular AutoML frameworks and Auto-sklearn 1.0, reducing the relative error by up to a factor of 4.5, and yielding a performance in 10 minutes that is substantially better than what Auto-sklearn 1.0 achieves within an hour.

In the past few years, more and more AI applications have been applied to edge devices. However, models trained by data scientists with machine learning frameworks, such as PyTorch or TensorFlow, can not be seamlessly executed on edge. In this paper, we develop an end-to-end code generator parsing a pre-trained model to C source libraries for the backend using MicroTVM, a machine learning compiler framework extension addressing inference on bare metal devices. An analysis shows that specific compute-intensive operators can be easily offloaded to the dedicated accelerator with a Universal Modular Accelerator (UMA) interface, while others are processed in the CPU cores. By using the automatically generated ahead-of-time C runtime, we conduct a hand gesture recognition experiment on an ARM Cortex M4F core.

The abilities to perceive, learn, and use generalities, similarities, classes, i.e., semantic memory (SM), is central to cognition. Machine learning (ML), neural network, and AI research has been primarily driven by tasks requiring such abilities. However, another central facet of cognition, single-trial formation of permanent memories of experiences, i.e., episodic memory (EM), has had relatively little focus. Only recently has EM-like functionality been added to Deep Learning (DL) models, e.g., Neural Turing Machine, Memory Networks. However, in these cases: a) EM is implemented as a separate module, which entails substantial data movement (and so, time and power) between the DL net itself and EM; and b) individual items are stored localistically within the EM, precluding realizing the exponential representational efficiency of distributed over localist coding. We describe Sparsey, an unsupervised, hierarchical, spatial/spatiotemporal associative memory model differing fundamentally from mainstream ML models, most crucially, in its use of sparse distributed representations (SDRs), or, cell assemblies, which admits an extremely efficient, single-trial learning algorithm that maps input similarity into code space similarity (measured as intersection). SDRs of individual inputs are stored in superposition and because similarity is preserved, the patterns of intersections over the assigned codes reflect the similarity, i.e., statistical, structure, of all orders, not simply pairwise, over the inputs. Thus, SM, i.e., a generative model, is built as a computationally free side effect of the act of storing episodic memory traces of individual inputs, either spatial patterns or sequences. We report initial results on MNIST and on the Weizmann video event recognition benchmarks. While we have not yet attained SOTA class accuracy, learning takes only minutes on a single CPU.

We investigate the predictability of large language model (LLM) capabilities: given records of past experiments using different model families, numbers of parameters, tasks, and numbers of in-context examples, can we accurately predict LLM performance on new experiment configurations? Answering this question has practical implications for LLM users (e.g., deciding which models to try), developers (e.g., prioritizing evaluation on representative tasks), and the research community (e.g., identifying hard-to-predict capabilities that warrant further investigation). We study the performance prediction problem on experiment records from BIG-bench. On a random train-test split, an MLP-based predictor achieves an R^2 score greater than 95%, indicating the presence of learnable patterns within the experiment records. We then formulate the problem of searching for "small-bench," an informative subset of BIG-bench tasks from which the performance on the full set can be maximally recovered. We find a subset as informative as BIG-bench Hard for evaluating new model families, while being 3times smaller. Additionally, we find competitive subsets by clustering task representations learned by our MLP-based predictor and selecting tasks close to cluster centroids, highlighting the importance of task diversity in constructing "small-bench."

The instruction learning paradigm -- where a model learns to perform new tasks from task descriptions alone -- has become popular in general-purpose model research. The capabilities of large transformer models as instruction learners, however, remain poorly understood. We use a controlled synthetic environment to characterize such capabilities. Specifically, we use the task of deciding whether a given string matches a regular expression (viewed as an instruction) to identify properties of tasks, instructions, and instances that make instruction learning challenging. For instance, we find that our model, a fine-tuned T5-based text2text transformer, struggles with large regular languages, suggesting that less precise instructions are challenging for models. Additionally, instruction executions that require tracking longer contexts of prior steps are also more difficult. We use our findings to systematically construct a challenging instruction learning dataset, which we call Hard RegSet. Fine-tuning on Hard RegSet, our large transformer learns to correctly interpret only 65.6% of test instructions (with at least 90% accuracy), and 11%-24% of the instructions in out-of-distribution generalization settings. We propose Hard RegSet as a challenging instruction learning task, and a controlled environment for studying instruction learning.

Backdoor attacks represent one of the major threats to machine learning models. Various efforts have been made to mitigate backdoors. However, existing defenses have become increasingly complex and often require high computational resources or may also jeopardize models' utility. In this work, we show that fine-tuning, one of the most common and easy-to-adopt machine learning training operations, can effectively remove backdoors from machine learning models while maintaining high model utility. Extensive experiments over three machine learning paradigms show that fine-tuning and our newly proposed super-fine-tuning achieve strong defense performance. Furthermore, we coin a new term, namely backdoor sequela, to measure the changes in model vulnerabilities to other attacks before and after the backdoor has been removed. Empirical evaluation shows that, compared to other defense methods, super-fine-tuning leaves limited backdoor sequela. We hope our results can help machine learning model owners better protect their models from backdoor threats. Also, it calls for the design of more advanced attacks in order to comprehensively assess machine learning models' backdoor vulnerabilities.

Deep learning (DL) has proven to be a highly effective approach for developing models in diverse contexts, including visual perception, speech recognition, and machine translation. However, the end-to-end process for applying DL is not trivial. It requires grappling with problem formulation and context understanding, data engineering, model development, deployment, continuous monitoring and maintenance, and so on. Moreover, each of these steps typically relies heavily on humans, in terms of both knowledge and interactions, which impedes the further advancement and democratization of DL. Consequently, in response to these issues, a new field has emerged over the last few years: automated deep learning (AutoDL). This endeavor seeks to minimize the need for human involvement and is best known for its achievements in neural architecture search (NAS), a topic that has been the focus of several surveys. That stated, NAS is not the be-all and end-all of AutoDL. Accordingly, this review adopts an overarching perspective, examining research efforts into automation across the entirety of an archetypal DL workflow. In so doing, this work also proposes a comprehensive set of ten criteria by which to assess existing work in both individual publications and broader research areas. These criteria are: novelty, solution quality, efficiency, stability, interpretability, reproducibility, engineering quality, scalability, generalizability, and eco-friendliness. Thus, ultimately, this review provides an evaluative overview of AutoDL in the early 2020s, identifying where future opportunities for progress may exist.

By conditioning on natural language instructions, large language models (LLMs) have displayed impressive capabilities as general-purpose computers. However, task performance depends significantly on the quality of the prompt used to steer the model, and most effective prompts have been handcrafted by humans. Inspired by classical program synthesis and the human approach to prompt engineering, we propose Automatic Prompt Engineer (APE) for automatic instruction generation and selection. In our method, we treat the instruction as the "program," optimized by searching over a pool of instruction candidates proposed by an LLM in order to maximize a chosen score function. To evaluate the quality of the selected instruction, we evaluate the zero-shot performance of another LLM following the selected instruction. Experiments on 24 NLP tasks show that our automatically generated instructions outperform the prior LLM baseline by a large margin and achieve better or comparable performance to the instructions generated by human annotators on 19/24 tasks. We conduct extensive qualitative and quantitative analyses to explore the performance of APE. We show that APE-engineered prompts can be applied to steer models toward truthfulness and/or informativeness, as well as to improve few-shot learning performance by simply prepending them to standard in-context learning prompts. Please check out our webpage at https://sites.google.com/view/automatic-prompt-engineer.

With the rise of the Internet, there is a growing need to build intelligent systems that are capable of efficiently dealing with early risk detection (ERD) problems on social media, such as early depression detection, early rumor detection or identification of sexual predators. These systems, nowadays mostly based on machine learning techniques, must be able to deal with data streams since users provide their data over time. In addition, these systems must be able to decide when the processed data is sufficient to actually classify users. Moreover, since ERD tasks involve risky decisions by which people's lives could be affected, such systems must also be able to justify their decisions. However, most standard and state-of-the-art supervised machine learning models are not well suited to deal with this scenario. This is due to the fact that they either act as black boxes or do not support incremental classification/learning. In this paper we introduce SS3, a novel supervised learning model for text classification that naturally supports these aspects. SS3 was designed to be used as a general framework to deal with ERD problems. We evaluated our model on the CLEF's eRisk2017 pilot task on early depression detection. Most of the 30 contributions submitted to this competition used state-of-the-art methods. Experimental results show that our classifier was able to outperform these models and standard classifiers, despite being less computationally expensive and having the ability to explain its rationale.

Financial risk prediction plays a crucial role in the financial sector. Machine learning methods have been widely applied for automatically detecting potential risks and thus saving the cost of labor. However, the development in this field is lagging behind in recent years by the following two facts: 1) the algorithms used are somewhat outdated, especially in the context of the fast advance of generative AI and large language models (LLMs); 2) the lack of a unified and open-sourced financial benchmark has impeded the related research for years. To tackle these issues, we propose FinPT and FinBench: the former is a novel approach for financial risk prediction that conduct Profile Tuning on large pretrained foundation models, and the latter is a set of high-quality datasets on financial risks such as default, fraud, and churn. In FinPT, we fill the financial tabular data into the pre-defined instruction template, obtain natural-language customer profiles by prompting LLMs, and fine-tune large foundation models with the profile text to make predictions. We demonstrate the effectiveness of the proposed FinPT by experimenting with a range of representative strong baselines on FinBench. The analytical studies further deepen the understanding of LLMs for financial risk prediction.

Democratization of machine learning requires architectures that automatically adapt to new problems. Neural Differential Equations (NDEs) have emerged as a popular modeling framework by removing the need for ML practitioners to choose the number of layers in a recurrent model. While we can control the computational cost by choosing the number of layers in standard architectures, in NDEs the number of neural network evaluations for a forward pass can depend on the number of steps of the adaptive ODE solver. But, can we force the NDE to learn the version with the least steps while not increasing the training cost? Current strategies to overcome slow prediction require high order automatic differentiation, leading to significantly higher training time. We describe a novel regularization method that uses the internal cost heuristics of adaptive differential equation solvers combined with discrete adjoint sensitivities to guide the training process towards learning NDEs that are easier to solve. This approach opens up the blackbox numerical analysis behind the differential equation solver's algorithm and directly uses its local error estimates and stiffness heuristics as cheap and accurate cost estimates. We incorporate our method without any change in the underlying NDE framework and show that our method extends beyond Ordinary Differential Equations to accommodate Neural Stochastic Differential Equations. We demonstrate how our approach can halve the prediction time and, unlike other methods which can increase the training time by an order of magnitude, we demonstrate similar reduction in training times. Together this showcases how the knowledge embedded within state-of-the-art equation solvers can be used to enhance machine learning.

We introduce Meta MLGym and MLGym-Bench, a new framework and benchmark for evaluating and developing LLM agents on AI research tasks. This is the first Gym environment for machine learning (ML) tasks, enabling research on reinforcement learning (RL) algorithms for training such agents. MLGym-bench consists of 13 diverse and open-ended AI research tasks from diverse domains such as computer vision, natural language processing, reinforcement learning, and game theory. Solving these tasks requires real-world AI research skills such as generating new ideas and hypotheses, creating and processing data, implementing ML methods, training models, running experiments, analyzing the results, and iterating through this process to improve on a given task. We evaluate a number of frontier large language models (LLMs) on our benchmarks such as Claude-3.5-Sonnet, Llama-3.1 405B, GPT-4o, o1-preview, and Gemini-1.5 Pro. Our MLGym framework makes it easy to add new tasks, integrate and evaluate models or agents, generate synthetic data at scale, as well as develop new learning algorithms for training agents on AI research tasks. We find that current frontier models can improve on the given baselines, usually by finding better hyperparameters, but do not generate novel hypotheses, algorithms, architectures, or substantial improvements. We open-source our framework and benchmark to facilitate future research in advancing the AI research capabilities of LLM agents.

Stochastic gradient descent method and its variants constitute the core optimization algorithms that achieve good convergence rates for solving machine learning problems. These rates are obtained especially when these algorithms are fine-tuned for the application at hand. Although this tuning process can require large computational costs, recent work has shown that these costs can be reduced by line search methods that iteratively adjust the stepsize. We propose an alternative approach to stochastic line search by using a new algorithm based on forward step model building. This model building step incorporates second-order information that allows adjusting not only the stepsize but also the search direction. Noting that deep learning model parameters come in groups (layers of tensors), our method builds its model and calculates a new step for each parameter group. This novel diagonalization approach makes the selected step lengths adaptive. We provide convergence rate analysis, and experimentally show that the proposed algorithm achieves faster convergence and better generalization in well-known test problems. More precisely, SMB requires less tuning, and shows comparable performance to other adaptive methods.

Designing machine learning architectures for processing neural networks in their raw weight matrix form is a newly introduced research direction. Unfortunately, the unique symmetry structure of deep weight spaces makes this design very challenging. If successful, such architectures would be capable of performing a wide range of intriguing tasks, from adapting a pre-trained network to a new domain to editing objects represented as functions (INRs or NeRFs). As a first step towards this goal, we present here a novel network architecture for learning in deep weight spaces. It takes as input a concatenation of weights and biases of a pre-trained MLP and processes it using a composition of layers that are equivariant to the natural permutation symmetry of the MLP's weights: Changing the order of neurons in intermediate layers of the MLP does not affect the function it represents. We provide a full characterization of all affine equivariant and invariant layers for these symmetries and show how these layers can be implemented using three basic operations: pooling, broadcasting, and fully connected layers applied to the input in an appropriate manner. We demonstrate the effectiveness of our architecture and its advantages over natural baselines in a variety of learning tasks.

Machine learning models have recently found tremendous success in data-driven control systems. However, standard learning models often suffer from an accuracy-robustness trade-off, which is a limitation that must be overcome in the control of safety-critical systems that require both high performance and rigorous robustness guarantees. In this work, we build upon the recent "locally biased smoothing" method to develop classifiers that simultaneously inherit high accuracy from standard models and high robustness from robust models. Specifically, we extend locally biased smoothing to the multi-class setting, and then overcome its performance bottleneck by generalizing the formulation to "mix" the outputs of a standard neural network and a robust neural network. We prove that when the robustness of the robust base model is certifiable, within a closed-form ell_p radius, no alteration or attack on an input can result in misclassification of the mixed classifier; the proposed model inherits the certified robustness. Moreover, we use numerical experiments on the CIFAR-10 benchmark dataset to verify that the mixed model noticeably improves the accuracy-robustness trade-off.

Datasets are central to training machine learning (ML) models. The ML community has recently made significant improvements to data stewardship and documentation practices across the model development life cycle. However, the act of deprecating, or deleting, datasets has been largely overlooked, and there are currently no standardized approaches for structuring this stage of the dataset life cycle. In this paper, we study the practice of dataset deprecation in ML, identify several cases of datasets that continued to circulate despite having been deprecated, and describe the different technical, legal, ethical, and organizational issues raised by such continuations. We then propose a Dataset Deprecation Framework that includes considerations of risk, mitigation of impact, appeal mechanisms, timeline, post-deprecation protocols, and publication checks that can be adapted and implemented by the ML community. Finally, we propose creating a centralized, sustainable repository system for archiving datasets, tracking dataset modifications or deprecations, and facilitating practices of care and stewardship that can be integrated into research and publication processes.