Graph machine learning has been extensively studied in both academic and industry. However, as the literature on graph learning booms with a vast number of emerging methods and techniques, it becomes increasingly difficult to manually design the optimal machine learning algorithm for different graph-related tasks. To tackle the challenge, automated graph machine learning, which aims at discovering the best hyper-parameter and neural architecture configuration for different graph tasks/data without manual design, is gaining an increasing number of attentions from the research community. In this paper, we extensively discuss automated graph machine learning approaches, covering hyper-parameter optimization (HPO) and neural architecture search (NAS) for graph machine learning. We briefly overview existing libraries designed for either graph machine learning or automated machine learning respectively, and further in depth introduce AutoGL, our dedicated and the world's first open-source library for automated graph machine learning. Also, we describe a tailored benchmark that supports unified, reproducible, and efficient evaluations. Last but not least, we share our insights on future research directions for automated graph machine learning. This paper is the first systematic and comprehensive discussion of approaches, libraries as well as directions for automated graph machine learning.
Machine learning on graphs has been extensively studied in both academic and industry. However, as the literature on graph learning booms with a vast number of emerging methods and techniques, it becomes increasingly difficult to manually design the optimal machine learning algorithm for different graph-related tasks. To solve this critical challenge, automated machine learning (AutoML) on graphs which combines the strength of graph machine learning and AutoML together, is gaining attention from the research community. Therefore, we comprehensively survey AutoML on graphs in this paper, primar…
New University of Lisbon（新里斯本大学）；Radboud University Nijmegen（拉德堡德大学奈梅亨分校）
Smart premise selection is essential when using automated reasoning as a tool for large-theory formal proof development. A good method for premise selection in complex mathematical libraries is the application of machine learning to large corpora of proofs. This work develops learning-based premise selection in two ways. First, a newly available minimal dependency analysis of existing high-level formal mathematical proofs is used to build a large knowledge base of proof dependencies, providing precise data for ATP-based re-verification and for training premise selection algorithms. Second, a n…
University of Innsbruck（因斯布鲁克大学）；Radboud University Nijmegen（拉德堡德大学奈梅亨分校）
Machine Learner for Automated Reasoning (MaLARea) is a learning and reasoning system for proving in large formal libraries where thousands of theorems are available when attacking a new conjecture, and a large number of related problems and proofs can be used to learn specific theorem-proving knowledge. The last version of the system has by a large margin won the 2013 CASC LTB competition. This paper describes the motivation behind the methods used in MaLARea, discusses the general approach and the issues arising in evaluation of such system, and describes the Mizar@Turing100 and CASC'24 versi…
Automated tuning of compute kernels is a popular area of research, mainly focused on finding optimal kernel parameters for a problem with fixed input sizes. This approach is good for deploying machine learning models, where the network topology is constant, but machine learning research often involves changing network topologies and hyperparameters. Traditional kernel auto-tuning has limited impact in this case; a more general selection of kernels is required for libraries to accelerate machine learning research. In this paper we present initial results using machine learning to select kernels…
Automatically tuning parallel compute kernels allows libraries and frameworks to achieve performance on a wide range of hardware, however these techniques are typically focused on finding optimal kernel parameters for particular input sizes and parameters. General purpose compute libraries must be able to cater to all inputs and parameters provided by a user, and so these techniques are of limited use. Additionally, parallel programming frameworks such as SYCL require that the kernels be deployed in a binary format embedded within the library. As such it is impractical to deploy a large number…
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 con…
Google Research（谷歌研究院）；X-Chem（X-Chem公司）；ZebiAI（ZebiAI公司）；Cognitive Dataworks（认知数据工坊公司）
DNA-encoded small molecule libraries (DELs) have enabled discovery of novel inhibitors for many distinct protein targets of therapeutic value through screening of libraries with up to billions of unique small molecules. We demonstrate a new approach applying machine learning to DEL selection data by identifying active molecules from a large commercial collection and a virtual library of easily synthesizable compounds. We train models using only DEL selection data and apply automated or automatable filters with chemist review restricted to the removal of molecules with potential for instability…
The increasing availability of large but noisy data sets with a large number of heterogeneous variables leads to the increasing interest in the automation of common tasks for data analysis. The most time-consuming part of this process is the Exploratory Data Analysis, crucial for better domain understanding, data cleaning, data validation, and feature engineering. There is a growing number of libraries that attempt to automate some of the typical Exploratory Data Analysis tasks to make the search for new insights easier and faster. In this paper, we present a systematic review of existing tool…
Jet Propulsion Laboratory（喷气推进实验室）；California Institute of Technology（加州理工学院）
In this demo paper, we introduce the DARPA D3M program for automatic machine learning (ML) and JPL's MARVIN tool that provides an environment to locate, annotate, and execute machine learning primitives for use in ML pipelines. MARVIN is a web-based application and associated back-end interface written in Python that enables composition of ML pipelines from hundreds of primitives from the world of Scikit-Learn, Keras, DL4J and other widely used libraries. MARVIN allows for the creation of Docker containers that run on Kubernetes clusters within DARPA to provide an execution environment for aut…
Chair of Data Science in Earth Observation, Technical University of Munich（地球观测数据科学系，慕尼黑技术大学）；AI for Good Research Lab, Microsoft（人工智能为善研究实验室，微软）；Siebel School of Computing and Data Science, University of Illinois Urbana-Champaign（计算与数据科学系，伊利诺伊大学厄巴纳-香槟分校）
Learning from raw data input, thus limiting the need for manual feature engineering, is one of the key components of many successful applications of machine learning methods. While machine learning problems are often formulated on data that naturally translate into a vector representation suitable for classifiers, there are data sources, for example in cybersecurity, that are naturally represented in diverse files with a unifying hierarchical structure, such as XML, JSON, and Protocol Buffers. Converting this data to vector (tensor) representation is generally done by manual feature engineerin…
Applying popular machine learning algorithms to large amounts of data raised new challenges for the ML practitioners. Traditional ML libraries does not support well processing of huge datasets, so that new approaches were needed. Parallelization using modern parallel computing frameworks, such as MapReduce, CUDA, or Dryad gained in popularity and acceptance, resulting in new ML libraries developed on top of these frameworks. We will briefly introduce the most prominent industrial and academic outcomes, such as Apache Mahout, GraphLab or Jubatus. We will investigate how cloud computing paradigm…
Tuning hyperparameters for machine learning algorithms is a tedious task, one that is typically done manually. To enable automated hyperparameter tuning, recent works have started to use techniques based on Bayesian optimization. However, to practically enable automated tuning for large scale machine learning training pipelines, significant gaps remain in existing libraries, including lack of abstractions, fault tolerance, and flexibility to support scheduling on any distributed computing framework. To address these challenges, we present Mango, a Python library for parallel hyperparameter tun…
