An Empirical Investigation of Pre-trained Model Selection for Out-of-Distribution Generalization and Calibration

In the realm of out-of-distribution generalization tasks, finetuning has risen as a key strategy. While the most focus has been on optimizing learning algorithms, our research highlights the influence of pre-trained model selection in finetuning on out-of-distribution performance and inference uncertainty. Balancing model size constraints of a single GPU, we examined the impact of varying pre-trained datasets and model parameters on performance metrics like accuracy and expected calibration error. Our findings underscore the significant influence of pre-trained model selection, showing marked performance improvements over algorithm choice. Larger models outperformed others, though the balance between memorization and true generalization merits further investigation. Ultimately, our research emphasizes the importance of pre-trained model selection for enhancing out-of-distribution generalization.

MNISQ: A Large-Scale Quantum Circuit Dataset for Machine Learning on/for Quantum Computers in the NISQ era

We introduce the first large-scale dataset, MNISQ, for both the Quantum and the Classical Machine Learning community during the Noisy Intermediate-Scale Quantum era. MNISQ consists of 4,950,000 data points organized in 9 subdatasets. Building our dataset from the quantum encoding of classical information (e.g., MNIST dataset), we deliver a dataset in a dual form: in quantum form, as circuits, and in classical form, as quantum circuit descriptions (quantum programming language, QASM). In fact, also the Machine Learning research related to quantum computers undertakes a dual challenge: enhancing machine learning exploiting the power of quantum computers, while also leveraging state-of-the-art classical machine learning methodologies to help the advancement of quantum computing. Therefore, we perform circuit classification on our dataset, tackling the task with both quantum and classical models. In the quantum endeavor, we test our circuit dataset with Quantum Kernel methods, and we show excellent results up to $97\%$ accuracy. In the classical world, the underlying quantum mechanical structures within the quantum circuit data are not trivial. Nevertheless, we test our dataset on three classical models: Structured State Space sequence model (S4), Transformer and LSTM. In particular, the S4 model applied on the tokenized QASM sequences reaches an impressive $77\%$ accuracy. These findings illustrate that quantum circuit-related datasets are likely to be quantum advantageous, but also that state-of-the-art machine learning methodologies can competently classify and recognize quantum circuits. We finally entrust the quantum and classical machine learning community the fundamental challenge to build more quantum-classical datasets like ours and to build future benchmarks from our experiments. The dataset is accessible on GitHub and its circuits are easily run in qulacs or qiskit.

Sketch-based Medical Image Retrieval

The amount of medical images stored in hospitals is increasing faster than ever; however, utilizing the accumulated medical images has been limited. This is because existing content-based medical image retrieval (CBMIR) systems usually require example images to construct query vectors; nevertheless, example images cannot always be prepared. Besides, there can be images with rare characteristics that make it difficult to find similar example images, which we call isolated samples. Here, we introduce a novel sketch-based medical image retrieval (SBMIR) system that enables users to find images of interest without example images. The key idea lies in feature decomposition of medical images, whereby the entire feature of a medical image can be decomposed into and reconstructed from normal and abnormal features. By extending this idea, our SBMIR system provides an easy-to-use two-step graphical user interface: users first select a template image to specify a normal feature and then draw a semantic sketch of the disease on the template image to represent an abnormal feature. Subsequently, it integrates the two kinds of input to construct a query vector and retrieves reference images with the closest reference vectors. Using two datasets, ten healthcare professionals with various clinical backgrounds participated in the user test for evaluation. As a result, our SBMIR system enabled users to overcome previous challenges, including image retrieval based on fine-grained image characteristics, image retrieval without example images, and image retrieval for isolated samples. Our SBMIR system achieves flexible medical image retrieval on demand, thereby expanding the utility of medical image databases.

Nystrom Method for Accurate and Scalable Implicit Differentiation

The essential difficulty of gradient-based bilevel optimization using implicit differentiation is to estimate the inverse Hessian vector product with respect to neural network parameters. This paper proposes to tackle this problem by the Nystrom method and the Woodbury matrix identity, exploiting the low-rankness of the Hessian. Compared to existing methods using iterative approximation, such as conjugate gradient and the Neumann series approximation, the proposed method avoids numerical instability and can be efficiently computed in matrix operations without iterations. As a result, the proposed method works stably in various tasks and is faster than iterative approximations. Throughout experiments including large-scale hyperparameter optimization and meta learning, we demonstrate that the Nystrom method consistently achieves comparable or even superior performance to other approaches. The source code is available from https://github.com/moskomule/hypergrad.

Noncommutative $C^*$-algebra Net: Learning Neural Networks with Powerful Product Structure in $C^*$-algebra

We propose a new generalization of neural networks with noncommutative $C^*$-algebra. An important feature of $C^*$-algebras is their noncommutative structure of products, but the existing $C^*$-algebra net frameworks have only considered commutative $C^*$-algebras. We show that this noncommutative structure of $C^*$-algebras induces powerful effects in learning neural networks. Our framework has a wide range of applications, such as learning multiple related neural networks simultaneously with interactions and learning invariant features with respect to group actions. We also show the validity of our framework numerically, which illustrates its potential power.

Will Large-scale Generative Models Corrupt Future Datasets?

Recently proposed large-scale text-to-image generative models such as DALL$\cdot$E 2, Midjourney, and StableDiffusion can generate high-quality and realistic images from users' prompts. Not limited to the research community, ordinary Internet users enjoy these generative models, and consequently a tremendous amount of generated images have been shared on the Internet. Meanwhile, today's success of deep learning in the computer vision field owes a lot to images collected from the Internet. These trends lead us to a research question: "will such generated images impact the quality of future datasets and the performance of computer vision models positively or negatively?" This paper empirically answers this question by simulating contamination. Namely, we generate ImageNet-scale and COCO-scale datasets using a state-of-the-art generative model and evaluate models trained on ``contaminated'' datasets on various tasks including image classification and image generation. Throughout experiments, we conclude that generated images negatively affect downstream performance, while the significance depends on tasks and the amount of generated images. The generated datasets are available via https://github.com/moskomule/dataset-contamination.

Decomposing Normal and Abnormal Features of Medical Images into Discrete Latent Codes for Content-Based Image Retrieval

In medical imaging, the characteristics purely derived from a disease should reflect the extent to which abnormal findings deviate from the normal features. Indeed, physicians often need corresponding images without abnormal findings of interest or, conversely, images that contain similar abnormal findings regardless of normal anatomical context. This is called comparative diagnostic reading of medical images, which is essential for a correct diagnosis. To support comparative diagnostic reading, content-based image retrieval (CBIR), which can selectively utilize normal and abnormal features in medical images as two separable semantic components, will be useful. Therefore, we propose a neural network architecture to decompose the semantic components of medical images into two latent codes: normal anatomy code and abnormal anatomy code. The normal anatomy code represents normal anatomies that should have existed if the sample is healthy, whereas the abnormal anatomy code attributes to abnormal changes that reflect deviation from the normal baseline. These latent codes are discretized through vector quantization to enable binary hashing, which can reduce the computational burden at the time of similarity search. By calculating the similarity based on either normal or abnormal anatomy codes or the combination of the two codes, our algorithm can retrieve images according to the selected semantic component from a dataset consisting of brain magnetic resonance images of gliomas. Our CBIR system qualitatively and quantitatively achieves remarkable results.

Graph Energy-based Model for Substructure Preserving Molecular Design

It is common practice for chemists to search chemical databases based on substructures of compounds for finding molecules with desired properties. The purpose of de novo molecular generation is to generate instead of search. Existing machine learning based molecular design methods have no or limited ability in generating novel molecules that preserves a target substructure. Our Graph Energy-based Model, or GEM, can fix substructures and generate the rest. The experimental results show that the GEMs trained from chemistry datasets successfully generate novel molecules while preserving the target substructures. This method would provide a new way of incorporating the domain knowledge of chemists in molecular design.

Decomposing Normal and Abnormal Features of Medical Images for Content-based Image Retrieval

Medical images can be decomposed into normal and abnormal features, which is considered as the compositionality. Based on this idea, we propose an encoder-decoder network to decompose a medical image into two discrete latent codes: a normal anatomy code and an abnormal anatomy code. Using these latent codes, we demonstrate a similarity retrieval by focusing on either normal or abnormal features of medical images.

Meta Approach to Data Augmentation Optimization

Data augmentation policies drastically improve the performance of image recognition tasks, especially when the policies are optimized for the target data and tasks. In this paper, we propose to optimize image recognition models and data augmentation policies simultaneously to improve the performance using gradient descent. Unlike prior methods, our approach avoids using proxy tasks or reducing search space, and can directly improve the validation performance. Our method achieves efficient and scalable training by approximating the gradient of policies by implicit gradient with Neumann series approximation. We demonstrate that our approach can improve the performance of various image classification tasks, including ImageNet classification and fine-grained recognition, without using dataset-specific hyperparameter tuning.