Over the year, people have been using deep learning to tackle inversion problems, and we see the framework has been applied to build relationship between recording wavefield and velocity (Yang et al., 2016). Here we will extend the work from 2 perspectives, one is deriving a more appropriate loss function, as we now, pixel-2-pixel comparison might not be the best choice to characterize image structure, and we will elaborate on how to construct cost function to capture high level feature to enhance the model performance. Another dimension is searching for the more appropriate neural architecture, which is a subset of an even bigger picture, the automatic machine learning, or AutoML. There are several famous networks, U-net, ResNet (He et al., 2016) and DenseNet (Huang et al., 2017), and they achieve phenomenal results for certain problems, yet it's hard to argue they are the best for inversion problems without thoroughly searching within certain space. Here we will be showing our architecture search results for inversion.
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.
This paper is an overview of the Machine Learning Operations (MLOps) area. Our aim is to define the operation and the components of such systems by highlighting the current problems and trends. In this context, we present the different tools and their usefulness in order to provide the corresponding guidelines. Moreover, the connection between MLOps and AutoML (Automated Machine Learning) is identified and how this combination could work is proposed.
Currently, it is hard to reap the benefits of deep learning for Bayesian methods, which allow the explicit specification of prior knowledge and accurately capture model uncertainty. We present Prior-Data Fitted Networks (PFNs). PFNs leverage in-context learning in large-scale machine learning techniques to approximate a large set of posteriors. The only requirement for PFNs to work is the ability to sample from a prior distribution over supervised learning tasks (or functions). Our method restates the objective of posterior approximation as a supervised classification problem with a set-valued input: it repeatedly draws a task (or function) from the prior, draws a set of data points and their labels from it, masks one of the labels and learns to make probabilistic predictions for it based on the set-valued input of the rest of the data points. Presented with a set of samples from a new supervised learning task as input, PFNs make probabilistic predictions for arbitrary other data points in a single forward propagation, having learned to approximate Bayesian inference. We demonstrate that PFNs can near-perfectly mimic Gaussian processes and also enable efficient Bayesian inference for intractable problems, with over 200-fold speedups in multiple setups compared to current methods. We obtain strong results in very diverse areas such as Gaussian process regression, Bayesian neural networks, classification for small tabular data sets, and few-shot image classification, demonstrating the generality of PFNs. Code and trained PFNs are released at https://github.com/automl/TransformersCanDoBayesianInference.
Image analysis tasks in computational pathology are commonly solved using convolutional neural networks (CNNs). The selection of a suitable CNN architecture and hyperparameters is usually done through exploratory iterative optimization, which is computationally expensive and requires substantial manual work. The goal of this article is to evaluate how generic tools for neural network architecture search and hyperparameter optimization perform for common use cases in computational pathology. For this purpose, we evaluated one on-premises and one cloud-based tool for three different classification tasks for histological images: tissue classification, mutation prediction, and grading. We found that the default CNN architectures and parameterizations of the evaluated AutoML tools already yielded classification performance on par with the original publications. Hyperparameter optimization for these tasks did not substantially improve performance, despite the additional computational effort. However, performance varied substantially between classifiers obtained from individual AutoML runs due to non-deterministic effects. Generic CNN architectures and AutoML tools could thus be a viable alternative to manually optimizing CNN architectures and parametrizations. This would allow developers of software solutions for computational pathology to focus efforts on harder-to-automate tasks such as data curation.
Today deep learning is widely used for building software. A software engineering problem with deep learning is that finding an appropriate convolutional neural network (CNN) model for the task can be a challenge for developers. Recent work on AutoML, more precisely neural architecture search (NAS), embodied by tools like Auto-Keras aims to solve this problem by essentially viewing it as a search problem where the starting point is a default CNN model, and mutation of this CNN model allows exploration of the space of CNN models to find a CNN model that will work best for the problem. These works have had significant success in producing high-accuracy CNN models. There are two problems, however. First, NAS can be very costly, often taking several hours to complete. Second, CNN models produced by NAS can be very complex that makes it harder to understand them and costlier to train them. We propose a novel approach for NAS, where instead of starting from a default CNN model, the initial model is selected from a repository of models extracted from GitHub. The intuition being that developers solving a similar problem may have developed a better starting point compared to the default model. We also analyze common layer patterns of CNN models in the wild to understand changes that the developers make to improve their models. Our approach uses commonly occurring changes as mutation operators in NAS. We have extended Auto-Keras to implement our approach. Our evaluation using 8 top voted problems from Kaggle for tasks including image classification and image regression shows that given the same search time, without loss of accuracy, Manas produces models with 42.9% to 99.6% fewer number of parameters than Auto-Keras' models. Benchmarked on GPU, Manas' models train 30.3% to 641.6% faster than Auto-Keras' models.
An essential task of Automated Machine Learning (AutoML) is the problem of automatically finding the pipeline with the best generalization performance on a given dataset. This problem has been addressed with sophisticated black-box optimization techniques such as Bayesian Optimization, Grammar-Based Genetic Algorithms, and tree search algorithms. Most of the current approaches are motivated by the assumption that optimizing the components of a pipeline in isolation may yield sub-optimal results. We present Naive AutoML, an approach that does precisely this: It optimizes the different algorithms of a pre-defined pipeline scheme in isolation. The finally returned pipeline is obtained by just taking the best algorithm of each slot. The isolated optimization leads to substantially reduced search spaces, and, surprisingly, this approach yields comparable and sometimes even better performance than current state-of-the-art optimizers.
Common cross-validation (CV) methods like k-fold cross-validation or Monte-Carlo cross-validation estimate the predictive performance of a learner by repeatedly training it on a large portion of the given data and testing on the remaining data. These techniques have two major drawbacks. First, they can be unnecessarily slow on large datasets. Second, beyond an estimation of the final performance, they give almost no insights into the learning process of the validated algorithm. In this paper, we present a new approach for validation based on learning curves (LCCV). Instead of creating train-test splits with a large portion of training data, LCCV iteratively increases the number of instances used for training. In the context of model selection, it discards models that are very unlikely to become competitive. We run a large scale experiment on the 67 datasets from the AutoML benchmark and empirically show that in over 90% of the cases using LCCV leads to similar performance (at most 1.5% difference) as using 5/10-fold CV. However, it yields substantial runtime reductions of over 20% on average. Additionally, it provides important insights, which for example allow assessing the benefits of acquiring more data. These results are orthogonal to other advances in the field of AutoML.
Sickle cell anemia is a genetic disorder that is widespread in many regions of the world. Early diagnosis through screening and preventive treatments are known to reduce mortality in the case of sickle cell disease (SCD). In addition, the screening of individuals with the largely asymptomatic condition of sickle cell trait (SCT) is necessary to curtail the genetic propagation of the disease. However, the cost and complexity of conventional diagnostic methods limit the feasibility of early diagnosis of SCD and SCT in resource-limited areas worldwide. Recently, our group developed a low-cost UV-Vis absorbance spectroscopy based diagnostic test for SCD and SCT. Here, we propose an AutoML based approach to classify the raw spectra data obtained from the developed UV-Vis spectroscopy technique with high accuracy. The proposed approach can detect the presence of sickle hemoglobin with 100% sensitivity and 93.84% specificity. This study demonstrates the potential utility of the machine learning-based absorbance spectroscopy test for deployment in mass screening programs in resource-limited settings.
AutoML (automated machine learning) has been extensively developed in the past few years for the model-centric approach. As for the data-centric approach, the processes to improve the dataset, such as fixing incorrect labels, adding examples that represent edge cases, and applying data augmentation, are still very artisanal and expensive. Here we develop an automated data-centric tool (AutoDC), similar to the purpose of AutoML, aims to speed up the dataset improvement processes. In our preliminary tests on 3 open source image classification datasets, AutoDC is estimated to reduce roughly 80% of the manual time for data improvement tasks, at the same time, improve the model accuracy by 10-15% with the fixed ML code.
We present a method to compute the derivative of a learning task with respect to a dataset. A learning task is a function from a training set to the validation error, which can be represented by a trained deep neural network (DNN). The "dataset derivative" is a linear operator, computed around the trained model, that informs how perturbations of the weight of each training sample affect the validation error, usually computed on a separate validation dataset. Our method, DIVA (Differentiable Validation) hinges on a closed-form differentiable expression of the leave-one-out cross-validation error around a pre-trained DNN. Such expression constitutes the dataset derivative. DIVA could be used for dataset auto-curation, for example removing samples with faulty annotations, augmenting a dataset with additional relevant samples, or rebalancing. More generally, DIVA can be used to optimize the dataset, along with the parameters of the model, as part of the training process without the need for a separate validation dataset, unlike bi-level optimization methods customary in AutoML. To illustrate the flexibility of DIVA, we report experiments on sample auto-curation tasks such as outlier rejection, dataset extension, and automatic aggregation of multi-modal data.
Lesion segmentation in medical imaging has been an important topic in clinical research. Researchers have proposed various detection and segmentation algorithms to address this task. Recently, deep learning-based approaches have significantly improved the performance over conventional methods. However, most state-of-the-art deep learning methods require the manual design of multiple network components and training strategies. In this paper, we propose a new automated machine learning algorithm, T-AutoML, which not only searches for the best neural architecture, but also finds the best combination of hyper-parameters and data augmentation strategies simultaneously. The proposed method utilizes the modern transformer model, which is introduced to adapt to the dynamic length of the search space embedding and can significantly improve the ability of the search. We validate T-AutoML on several large-scale public lesion segmentation data-sets and achieve state-of-the-art performance.
In this work, we propose an Automated Machine Learning (AutoML) system to search for models not only with good prediction accuracy but also fair. We first investigate the necessity and impact of unfairness mitigation in the AutoML context. We establish the FairAutoML framework. The framework provides a novel design based on pragmatic abstractions, which makes it convenient to incorporate existing fairness definitions, unfairness mitigation techniques, and hyperparameter search methods into the model search and evaluation process. Following this framework, we develop a fair AutoML system based on an existing AutoML system. The augmented system includes a resource allocation strategy to dynamically decide when and on which models to conduct unfairness mitigation according to the prediction accuracy, fairness, and resource consumption on the fly. Extensive empirical evaluation shows that our system can achieve a good `fair accuracy' and high resource efficiency.
Automated machine learning (AutoML) strives for the automatic configuration of machine learning algorithms and their composition into an overall (software) solution - a machine learning pipeline - tailored to the learning task (dataset) at hand. Over the last decade, AutoML has developed into an independent research field with hundreds of contributions. At the same time, AutoML is being criticised for its high resource consumption as many approaches rely on the (costly) evaluation of many machine learning pipelines, as well as the expensive large scale experiments across many datasets and approaches. In the spirit of recent work on Green AI, this paper proposes Green AutoML, a paradigm to make the whole AutoML process more environmentally friendly. Therefore, we first elaborate on how to quantify the environmental footprint of an AutoML tool. Afterward, different strategies on how to design and benchmark an AutoML tool wrt. their "greenness", i.e. sustainability, are summarized. Finally, we elaborate on how to be transparent about the environmental footprint and what kind of research incentives could direct the community into a more sustainable AutoML research direction. Additionally, we propose a sustainability checklist to be attached to every AutoML paper featuring all core aspects of Green AutoML.
Despite achieving great success, Deep Neural Networks (DNNs) are vulnerable to adversarial examples. How to accurately evaluate the adversarial robustness of DNNs is critical for their deployment in real-world applications. An ideal indicator of robustness is adversarial risk. Unfortunately, since it involves maximizing the 0-1 loss, calculating the true risk is technically intractable. The most common solution for this is to compute an approximate risk by replacing the 0-1 loss with a surrogate one. Some functions have been used, such as Cross-Entropy (CE) loss and Difference of Logits Ratio (DLR) loss. However, these functions are all manually designed and may not be well suited for adversarial robustness evaluation. In this paper, we leverage AutoML to tighten the error (gap) between the true and approximate risks. Our main contributions are as follows. First, AutoLoss-AR, the first method to search for surrogate losses for adversarial risk, with an elaborate search space, is proposed. The experimental results on 10 adversarially trained models demonstrate the effectiveness of the proposed method: the risks evaluated using the best-discovered losses are 0.2% to 1.6% better than those evaluated using the handcrafted baselines. Second, 5 surrogate losses with clean and readable formulas are distilled out and tested on 7 unseen adversarially trained models. These losses outperform the baselines by 0.8% to 2.4%, indicating that they can be used individually as some kind of new knowledge. Besides, the possible reasons for the better performance of these losses are explored.
While early research in neural architecture search (NAS) required extreme computational resources, the recent releases of tabular and surrogate benchmarks have greatly increased the speed and reproducibility of NAS research. However, two of the most popular benchmarks do not provide the full training information for each architecture. As a result, on these benchmarks it is not possible to run many types of multi-fidelity techniques, such as learning curve extrapolation, that require evaluating architectures at arbitrary epochs. In this work, we present a method using singular value decomposition and noise modeling to create surrogate benchmarks, NAS-Bench-111, NAS-Bench-311, and NAS-Bench-NLP11, that output the full training information for each architecture, rather than just the final validation accuracy. We demonstrate the power of using the full training information by introducing a learning curve extrapolation framework to modify single-fidelity algorithms, showing that it leads to improvements over popular single-fidelity algorithms which claimed to be state-of-the-art upon release. Our code and pretrained models are available at https://github.com/automl/nas-bench-x11.
We consider the use of automated supervised learning systems for data tables that not only contain numeric/categorical columns, but one or more text fields as well. Here we assemble 18 multimodal data tables that each contain some text fields and stem from a real business application. Our publicly-available benchmark enables researchers to comprehensively evaluate their own methods for supervised learning with numeric, categorical, and text features. To ensure that any single modeling strategy which performs well over all 18 datasets will serve as a practical foundation for multimodal text/tabular AutoML, the diverse datasets in our benchmark vary greatly in: sample size, problem types (a mix of classification and regression tasks), number of features (with the number of text columns ranging from 1 to 28 between datasets), as well as how the predictive signal is decomposed between text vs. numeric/categorical features (and predictive interactions thereof). Over this benchmark, we evaluate various straightforward pipelines to model such data, including standard two-stage approaches where NLP is used to featurize the text such that AutoML for tabular data can then be applied. Compared with human data science teams, the fully automated methodology that performed best on our benchmark (stack ensembling a multimodal Transformer with various tree models) also manages to rank 1st place when fit to the raw text/tabular data in two MachineHack prediction competitions and 2nd place (out of 2380 teams) in Kaggle's Mercari Price Suggestion Challenge.
We introduce AlphaD3M, an automatic machine learning (AutoML) system based on meta reinforcement learning using sequence models with self play. AlphaD3M is based on edit operations performed over machine learning pipeline primitives providing explainability. We compare AlphaD3M with state-of-the-art AutoML systems: Autosklearn, Autostacker, and TPOT, on OpenML datasets. AlphaD3M achieves competitive performance while being an order of magnitude faster, reducing computation time from hours to minutes, and is explainable by design.
AutoML systems build machine learning models automatically by performing a search over valid data transformations and learners, along with hyper-parameter optimization for each learner. Many AutoML systems use meta-learning to guide search for optimal pipelines. In this work, we present a novel meta-learning system called KGpip which, (1) builds a database of datasets and corresponding pipelines by mining thousands of scripts with program analysis, (2) uses dataset embeddings to find similar datasets in the database based on its content instead of metadata-based features, (3) models AutoML pipeline creation as a graph generation problem, to succinctly characterize the diverse pipelines seen for a single dataset. KGpip's meta-learning is a sub-component for AutoML systems. We demonstrate this by integrating KGpip with two AutoML systems. Our comprehensive evaluation using 126 datasets, including those used by the state-of-the-art systems, shows that KGpip significantly outperforms these systems.
We introduce MedMNIST v2, a large-scale MNIST-like dataset collection of standardized biomedical images, including 12 datasets for 2D and 6 datasets for 3D. All images are pre-processed into a small size of 28x28 (2D) or 28x28x28 (3D) with the corresponding classification labels so that no background knowledge is required for users. Covering primary data modalities in biomedical images, MedMNIST v2 is designed to perform classification on lightweight 2D and 3D images with various dataset scales (from 100 to 100,000) and diverse tasks (binary/multi-class, ordinal regression, and multi-label). The resulting dataset, consisting of 708,069 2D images and 10,214 3D images in total, could support numerous research / educational purposes in biomedical image analysis, computer vision, and machine learning. We benchmark several baseline methods on MedMNIST v2, including 2D / 3D neural networks and open-source / commercial AutoML tools. The data and code are publicly available at https://medmnist.com/.